Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization etaconazole_RR CONF15 octanol EM64L-G16RevC.01 24-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 85 85 568 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C14H15Cl2N3O2)] C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 313.0746999999998 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2026,.9593,-2.3389;2.8862,4.4399,.6701;-1.3949,-.6302,-.3981;-.4797,-1.1995,1.5708;-.0096,-3.0786,-.5086;.122,-4.0126,.4366;-1.3688,-4.6615,-1.1029;-.1824,-.759,.2766;-2.4519,-.5598,.5539;-1.8807,-1.3719,1.7067;.6783,-1.8179,-.4298;.5828,.5613,.3463;-2.8158,.8684,.9271;-3.2096,1.723,-.2663;.7962,1.3768,-.7642;1.1253,.984,1.5566;1.5001,2.5686,-.6743;1.833,2.1679,1.6752;-.9084,-3.4746,-1.4142;2.0114,2.9547,.5518;-.7055,-4.9433,.0368;-3.3167,-1.0533,.104;-2.1929,-1.004,2.6855;-2.1466,-2.431,1.6382;1.6054,-1.967,.1213;.942,-1.499,-1.4365;-3.6527,.8115,1.6289;-1.9929,1.3399,1.4734;-3.5026,2.7234,.0531;-2.3894,1.8332,-.9751;-4.0563,1.2912,-.8038;.9901,.3785,2.4411;1.6452,3.1832,-1.5519;2.235,2.4655,2.6337;-1.1824,-2.8811,-2.2719;-.833,-5.8642,.5845; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2556852/Gau-84388.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2556852/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/octanol/CONF15/op #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 etaconazole_RR CONF15 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 35 35 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 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 -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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7339 1.7277 1.3936 1.4243 1.399 1.418 1.3353 1.4383 1.3359 1.308 1.3106 1.3484 1.5366 1.5276 1.5215 1.5204 1.0927 1.0912 1.0941 1.0888 1.0885 1.3941 1.392 1.5198 1.0937 1.0944 1.0903 1.0897 1.0918 1.3871 1.3844 1.0804 1.3833 1.0812 1.3831 1.0811 1.0784 1.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 109.0648 109.6897 121.8165 109.8038 128.2194 102.649 102.5473 106.9833 109.1729 112.211 109.1057 109.661 109.633 101.6202 112.8359 106.8483 113.9086 111.5979 109.6324 103.4982 109.1252 110.5975 113.0938 112.2077 108.2396 111.1842 108.3518 108.7843 109.7968 111.0404 107.5739 123.0873 119.8184 117.0835 113.42 106.9624 110.3219 109.5635 110.1565 106.1078 110.8263 111.8753 111.419 107.4558 107.3823 107.6688 122.0166 116.0702 121.9129 122.2345 119.5357 118.2286 119.0011 120.2579 120.741 118.8696 120.1008 121.0295 110.1059 123.1616 126.7288 119.1953 119.9129 120.8917 114.8884 121.7941 123.3164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 18.7667 136.7056 -101.5445 -29.1291 93.2515 -146.189 1.021 -116.9618 122.9485 -18.578 -139.2543 101.784 176.4664 0.7132 -91.5371 29.2104 145.8796 83.375 -155.8774 -39.2083 -0.7683 179.885 -176.1743 4.4791 -0.4502 179.2009 0.4515 179.7692 0.01 -179.6351 -56.9518 -176.845 64.3198 59.6455 -60.2477 -179.0828 179.7524 59.8592 -58.9759 -48.6012 132.6323 -167.3468 13.8867 72.8855 -105.8811 28.3408 146.2876 -90.9197 -93.2983 24.6485 147.4413 141.8974 -100.1558 22.637 57.1278 178.0337 -66.9878 172.3259 -66.7683 48.2102 -61.8265 59.0793 174.0578 0.0877 -179.7034 178.8857 -0.9054 179.6897 -0.7163 0.8505 -179.5555 177.568 -62.5267 58.059 58.1391 178.0443 -61.37 -58.2264 61.6788 -177.7355 -179.4343 0.5323 0.3685 -179.6649 -0.2568 179.6703 -179.8559 0.0712 -179.8761 0.2674 0.1575 -179.699 179.8221 -0.3224 -0.1043 179.7512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 589 A 568 A 910 589 2046.2886105179 36 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= 568 RedAO= T EigKep= 2.34D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.45D-07 NBFU= 565 Berny optimization. local minimum Step number 12 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00265 0.00386 0.00490 0.00519 0.00861 0.01024 0.01358 0.01587 0.01827 0.02217 0.02255 0.02261 0.02283 0.02302 0.02305 0.02319 0.02624 0.02658 0.02954 0.03583 0.03730 0.03974 0.04727 0.04907 0.05100 0.05220 0.05355 0.05473 0.05614 0.05635 0.05995 0.07032 0.07829 0.08430 0.09309 0.09613 0.10653 0.10699 0.11385 0.12262 0.12825 0.15055 0.15777 0.15927 0.15992 0.16000 0.16002 0.16011 0.16021 0.16023 0.16128 0.19596 0.20056 0.21635 0.22338 0.22432 0.22803 0.23383 0.24419 0.24680 0.24891 0.25018 0.25830 0.27254 0.28999 0.29898 0.30384 0.30440 0.31807 0.32417 0.34328 0.34387 0.34398 0.34515 0.34600 0.34663 0.34770 0.34838 0.34944 0.35152 0.35842 0.35853 0.35885 0.36137 0.36193 0.37282 0.38407 0.39500 0.39871 0.40850 0.43599 0.45178 0.45905 0.47872 0.48248 0.48871 0.50121 0.52496 0.53686 0.56170 0.61118 0.63741 -9.96148453e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 3.33868 3.32928 2.67644 2.73892 2.68620 2.72221 2.57184 2.74251 2.54384 2.49637 2.50404 2.57507 2.91729 2.90332 2.87865 2.88464 2.06309 2.06046 2.06699 2.05727 2.05625 2.64738 2.64317 2.88759 2.07103 2.06943 2.06675 2.06480 2.06974 2.63282 2.62672 2.04337 2.62307 2.04372 2.62439 2.04541 2.03764 2.03990 1.89331 1.89895 2.12692 1.91160 2.24095 1.79321 1.79630 1.86078 1.90269 1.95946 1.90713 1.91128 1.92110 1.76258 1.95789 1.84721 1.99410 1.95778 1.93285 1.79858 1.88497 1.91695 1.98506 1.95432 1.91865 1.94611 1.88952 1.89470 1.90272 1.92438 1.90574 2.15859 2.08046 2.04405 1.97254 1.86954 1.90527 1.92429 1.92375 1.86462 1.93477 1.93783 1.93997 1.88450 1.88290 1.88158 2.13771 2.01762 2.12785 2.13457 2.06889 2.07968 2.07242 2.10079 2.10998 2.06916 2.10475 2.10927 1.92316 2.14177 2.21826 2.07560 2.08942 2.11816 2.00047 2.12707 2.15563 0.30988 2.36672 -1.78309 -0.55473 1.57589 -2.59755 0.09113 -1.96278 2.21494 -0.42738 -2.53310 1.65774 3.06476 0.00842 -1.60856 0.48448 2.55129 1.43045 -2.75970 -0.69289 -0.00911 3.13275 -3.05829 0.08357 -0.00523 3.12959 0.00547 -3.13641 0.00002 -3.13467 -1.01191 -3.09714 1.09414 1.01547 -1.06976 3.12152 3.11493 1.02969 -1.06221 -0.85906 2.29692 -2.92240 0.23358 1.26383 -1.86337 0.58426 2.62010 -1.47481 -1.52086 0.51499 2.70326 2.54414 -1.70321 0.48507 0.97613 3.09893 -1.17135 2.96876 -1.19163 0.82127 -1.08344 1.03936 3.05226 -0.00787 3.13611 3.11961 -0.01959 -3.14006 -0.00896 0.01499 -3.13710 3.11623 -1.07230 1.02215 1.02458 3.11924 -1.06950 -1.02976 1.06490 -3.12383 -3.12894 0.01361 0.01042 -3.13022 -0.00131 3.13665 -3.13234 0.00562 -3.14042 0.00422 0.00021 -3.13834 3.13600 -0.00866 -0.00195 3.13658 -0.00000 0.00001 0.00001 -0.00003 -0.00003 0.00001 -0.00002 -0.00000 -0.00003 -0.00003 -0.00002 -0.00003 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 -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 0.00001 -0.00000 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 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 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 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 -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 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 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-0.00005 0.00004 -0.00001 -0.00001 -0.00008 -0.00006 -0.00005 -0.00006 -0.00005 -0.00008 -0.00008 -0.00003 -0.00000 -0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 -0.00002 -0.00002 -0.00006 -0.00001 -0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00002 -0.00009 0.00003 0.00008 0.00002 0.00003 0.00000 0.00003 -0.00003 -0.00004 -0.00001 0.00002 -0.00005 -0.00005 0.00003 0.00005 -0.00003 -0.00005 0.00003 -0.00007 0.00011 0.00001 0.00002 0.00003 -0.00005 -0.00001 0.00004 0.00000 -0.00002 -0.00002 0.00001 -0.00002 0.00004 -0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00008 0.00007 0.00001 -0.00001 0.00000 -0.00009 0.00006 0.00003 -0.00003 0.00002 0.00001 0.00003 -0.00000 -0.00003 -0.00004 -0.00004 0.00008 0.00001 -0.00001 0.00000 0.00005 -0.00005 0.00005 -0.00004 0.00002 -0.00002 -0.00006 -0.00002 -0.00009 0.00004 0.00010 0.00004 0.00013 0.00022 -0.00017 -0.00031 -0.00031 -0.00030 -0.00043 -0.00043 -0.00026 -0.00003 -0.00015 0.00008 -0.00013 -0.00008 0.00017 -0.00007 -0.00002 -0.00007 -0.00012 0.00000 -0.00003 -0.00018 -0.00006 -0.00009 -0.00016 -0.00003 -0.00006 0.00007 -0.00002 0.00009 -0.00000 0.00013 0.00004 -0.00000 -0.00001 0.00005 -0.00006 -0.00007 -0.00002 -0.00000 -0.00001 0.00005 0.00010 0.00010 0.00013 0.00016 0.00016 0.00020 0.00011 0.00011 0.00014 -0.00009 -0.00015 -0.00001 -0.00007 0.00013 0.00010 0.00005 0.00002 -0.00006 -0.00005 -0.00003 -0.00009 -0.00008 -0.00006 -0.00008 -0.00007 -0.00005 -0.00001 -0.00002 0.00004 0.00003 -0.00001 -0.00004 0.00002 -0.00001 0.00002 0.00000 0.00003 0.00001 -0.00004 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00007 -0.00006 -0.00000 -0.00003 -0.00000 -0.00005 -0.00004 -0.00004 -0.00005 -0.00001 -0.00008 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00004 -0.00001 -0.00000 0.00000 -0.00001 0.00004 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00003 -0.00003 -0.00003 -0.00004 0.00006 0.00005 -0.00003 0.00003 0.00002 -0.00003 -0.00003 0.00002 0.00003 -0.00003 -0.00006 0.00003 0.00001 -0.00002 -0.00002 0.00001 -0.00004 0.00008 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00004 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00003 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00003 0.00000 -0.00001 0.00000 -0.00005 0.00004 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00000 -0.00002 -0.00002 -0.00003 0.00005 -0.00000 -0.00000 0.00001 0.00012 0.00011 0.00019 0.00003 0.00008 0.00004 -0.00025 -0.00027 -0.00031 0.00027 0.00031 0.00030 0.00021 0.00033 -0.00015 -0.00022 -0.00024 -0.00030 -0.00037 -0.00039 -0.00041 -0.00006 -0.00028 0.00007 -0.00015 -0.00011 0.00029 -0.00007 -0.00008 -0.00012 0.00006 0.00012 0.00012 0.00007 0.00013 0.00012 0.00004 0.00010 0.00009 0.00022 0.00014 0.00027 0.00019 0.00029 0.00021 -0.00018 -0.00016 -0.00016 -0.00019 -0.00016 -0.00017 -0.00014 -0.00011 -0.00012 0.00014 0.00014 0.00018 0.00019 0.00020 0.00024 0.00014 0.00014 0.00018 -0.00003 -0.00007 0.00005 0.00001 0.00006 0.00008 -0.00001 -0.00000 -0.00005 -0.00004 -0.00003 -0.00008 -0.00007 -0.00006 -0.00008 -0.00007 -0.00006 -0.00004 -0.00004 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00002 3.33867 3.32929 2.67646 2.73885 2.68614 2.72221 2.57181 2.74251 2.54379 2.49633 2.50400 2.57503 2.91728 2.90325 2.87863 2.88462 2.06309 2.06046 2.06698 2.05726 2.05625 2.64738 2.64316 2.88758 2.07103 2.06942 2.06674 2.06479 2.06974 2.63280 2.62672 2.04338 2.62306 2.04371 2.62435 2.04540 2.03764 2.03991 1.89330 1.89899 2.12693 1.91157 2.24096 1.79323 1.79629 1.86078 1.90272 1.95942 1.90711 1.91124 1.92116 1.76263 1.95786 1.84724 1.99413 1.95774 1.93282 1.79860 1.88500 1.91692 1.98500 1.95435 1.91867 1.94610 1.88950 1.89471 1.90268 1.92445 1.90573 2.15862 2.08045 2.04403 1.97252 1.86957 1.90527 1.92428 1.92372 1.86464 1.93476 1.93785 1.93996 1.88449 1.88290 1.88159 2.13772 2.01758 2.12788 2.13457 2.06889 2.07968 2.07237 2.10082 2.10999 2.06914 2.10476 2.10927 1.92318 2.14176 2.21825 2.07558 2.08940 2.11821 2.00047 2.12706 2.15563 0.31000 2.36683 -1.78290 -0.55469 1.57597 -2.59751 0.09088 -1.96305 2.21464 -0.42711 -2.53279 1.65803 3.06497 0.00875 -1.60871 0.48426 2.55104 1.43015 -2.76006 -0.69328 -0.00952 3.13269 -3.05857 0.08364 -0.00539 3.12947 0.00576 -3.13648 -0.00006 -3.13480 -1.01185 -3.09702 1.09425 1.01554 -1.06964 3.12164 3.11497 1.02979 -1.06212 -0.85884 2.29706 -2.92213 0.23377 1.26412 -1.86316 0.58408 2.61995 -1.47497 -1.52104 0.51482 2.70309 2.54400 -1.70332 0.48495 0.97627 3.09907 -1.17118 2.96895 -1.19143 0.82151 -1.08330 1.03950 3.05244 -0.00790 3.13605 3.11966 -0.01958 -3.13999 -0.00888 0.01498 -3.13710 3.11617 -1.07234 1.02212 1.02450 3.11916 -1.06955 -1.02984 1.06483 -3.12389 -3.12898 0.01357 0.01042 -3.13022 -0.00131 3.13664 -3.13236 0.00559 -3.14040 0.00421 0.00023 -3.13835 3.13599 -0.00865 -0.00195 3.13660 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000008 0.001100 0.000313 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.771950e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7668 1.7618 1.4163 1.4494 1.4215 1.4405 1.361 1.4513 1.3461 1.321 1.3251 1.3627 1.5438 1.5364 1.5233 1.5265 1.0917 1.0903 1.0938 1.0887 1.0881 1.4009 1.3987 1.528 1.0959 1.0951 1.0937 1.0926 1.0953 1.3932 1.39 1.0813 1.3881 1.0815 1.3888 1.0824 1.0783 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 108.4785 108.8017 121.8637 109.5265 128.397 102.7436 102.9202 106.6147 109.0161 112.2685 109.2706 109.5082 110.0707 100.9882 112.1788 105.8376 114.2537 112.1724 110.7439 103.0509 108.0009 109.8332 113.7356 111.9745 109.9307 111.5041 108.2616 108.5582 109.0178 110.2588 109.191 123.6781 119.2015 117.1155 113.0181 107.1167 109.1637 110.2537 110.2227 106.8351 110.854 111.0294 111.1522 107.9736 107.8824 107.8069 122.4819 115.6013 121.9167 122.3017 118.5389 119.1568 118.7409 120.3663 120.8927 118.554 120.5935 120.8521 110.1887 122.7142 127.0971 118.9229 119.7151 121.3618 114.6185 121.8719 123.5084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17.7548 135.6029 -102.1636 -31.7836 90.292 -148.8288 5.2213 -112.4589 126.9069 -24.487 -145.1359 94.9813 175.5975 0.4824 -92.1636 27.7587 146.178 81.9588 -158.119 -39.6997 -0.5219 179.4934 -175.2271 4.7882 -0.2999 179.312 0.3131 -179.703 0.0012 -179.6035 -57.9782 -177.4533 62.6894 58.1821 -61.293 178.8497 178.4721 58.9971 -60.8603 -49.2207 131.604 -167.4414 13.3833 72.4122 -106.7632 33.4757 150.1209 -84.5001 -87.1386 29.5067 154.8856 145.7683 -97.5865 27.7924 55.9282 177.5556 -67.1137 170.0974 -68.2753 47.0555 -62.0766 59.5507 174.8815 -0.4508 179.6861 178.7405 -1.1226 -179.9121 -0.5133 0.8589 -179.7423 178.5466 -61.4383 58.5651 58.7039 178.719 -61.2777 -59.0009 61.0143 -178.9824 -179.2749 0.7799 0.597 -179.3482 -0.0749 179.7169 -179.4701 0.3217 -179.9326 0.2417 0.0123 -179.8134 179.6795 -0.4961 -0.1118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0456779066 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 0 313.0746999999998 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4.753075 3.379136 2.174182 1.092643 3.150490 4.272866 3.889085 4.858405 5.567189 4.673066 7.102535 3.213916 4.657487 4.967241 5.544695 4.687855 3.079257 2.522755 1.768474 0.000000 4.585689 7.685114 3.300256 4.939066 6.026298 6.960711 6.654264 4.496981 2.805631 4.273173 5.689666 4.781583 2.177696 1.095261 4.818184 5.614425 5.643694 6.349084 5.829474 6.342312 7.248145 2.642373 4.611528 4.882210 6.588930 5.753667 2.528511 3.081660 1.769567 1.767882 0.000000 4.917206 4.867476 3.837016 2.293868 4.647172 4.902491 6.584157 2.693451 4.019957 3.475262 3.631388 2.137927 4.034102 5.043012 3.368720 1.081306 3.857121 2.136789 5.762244 3.367942 6.074181 5.095887 3.554017 4.306115 3.357389 4.326893 4.657460 3.141778 5.437807 4.861467 5.961809 0.000000 2.782868 2.862025 5.055668 5.821586 6.627623 7.692393 8.522718 4.741631 6.001550 6.698613 5.259504 3.418987 5.649108 5.199588 2.152702 3.857307 1.081492 3.402472 7.230214 2.153572 8.702804 6.772133 7.231212 7.498543 5.435257 4.797415 6.664400 5.140891 5.348519 4.247931 6.008873 4.938603 0.000000 5.627338 2.880502 5.681705 4.688982 6.793031 7.190743 8.855901 4.685438 5.975873 5.779158 5.531040 3.419915 5.509828 6.085120 3.863382 2.152924 3.402926 1.082384 7.889716 2.154521 8.417480 7.059826 5.759005 6.702313 5.162499 5.891121 6.146336 4.457586 6.111592 5.754863 7.152127 2.467724 4.298709 0.000000 4.194654 8.991259 2.928190 4.245083 2.131595 3.236987 2.154559 3.468829 3.848536 4.206360 2.840900 4.707032 5.203207 5.469619 5.006689 5.937480 6.371168 7.133612 1.078272 7.298923 3.160272 3.652093 5.282691 3.823105 3.807837 2.684812 5.915325 5.677948 6.553329 5.082886 5.344394 6.113956 6.839969 8.067502 0.000000 7.617166 11.039080 5.427490 4.809519 3.136479 2.101496 2.155513 5.205344 5.593809 4.695419 4.480694 6.636368 7.058175 8.075528 7.620231 7.217741 8.916939 8.567458 3.144447 9.318861 1.079470 5.536272 5.330126 3.723276 4.658797 5.171677 7.356121 7.306339 9.077608 8.055321 8.100067 6.755357 9.711256 9.136679 4.173979 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 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0.1572074 0.1512513 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 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= 568 RedAO= T EigKep= 2.50D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.87D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 -9.99572072e-01 9.41733210e-01 -4.82025042e-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 17 17 8 8 7 7 7 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 -0.004207712 -0.001950773 -0.014790271 0.007778240 0.013267380 0.001034361 -0.005139516 -0.000485323 -0.014115718 0.007369223 -0.003851488 0.013068652 0.003326676 0.010541623 -0.005773581 0.009851086 -0.003820190 0.015661680 -0.010234126 -0.010278033 -0.005339087 0.012446381 0.003167984 -0.003328858 -0.010735175 -0.000060158 0.005811009 -0.011566185 -0.004159277 0.005365668 0.007829723 0.002390206 -0.003317383 0.000632503 0.000140335 0.001133766 -0.000733071 0.003068091 0.003117446 -0.000763704 0.002472635 -0.002519467 0.002040312 0.001555341 0.004839455 0.000078423 -0.001872912 0.004764889 0.000909457 0.003282054 -0.003631498 0.001270611 0.000010724 0.004921734 -0.003092241 0.009484141 -0.013733352 -0.004026924 -0.006436839 -0.000899684 -0.003977822 -0.015700249 0.007740434 0.000682392 -0.000238436 -0.001035352 0.000866616 0.001125027 0.000319562 0.001585538 -0.000980020 -0.001784141 -0.000804419 0.000550472 0.001959627 -0.001821448 0.000555610 -0.000157603 -0.001274938 -0.000669447 0.001210215 0.001936224 -0.000958692 -0.000312060 -0.000571863 0.002260733 0.000994804 0.002154137 -0.000761879 -0.001011564 -0.001646446 -0.001572409 -0.001104758 -0.001248724 -0.001724472 -0.000319748 -0.000011394 0.000331127 -0.000284106 0.000674006 0.000824465 0.000666779 0.000483186 0.000917755 0.000465124 -0.000059023 -0.000425104 0.000383029 0.015700249 0.005393970 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.94434765038 -1777.94436603786 -0.000018387489 -1777.94436605288 -0.000000015015 -1777.94436627641 -0.000000223529 -1777.94436628333 -0.000000006919 -1777.94436628519 -0.000000001865 -1777.94436628525 -0.000000000056 -1777.94436628500 0.000000000254 -1777.94436628529 -0.000000000293 -1777.94436629 9 1.772223223749e+03 -8.246119341807e+03 2.665355734048e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 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) PT126149.600S 2021-07-25T00:50:58.000 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 Cl Cl O O N N N 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 0.232718 0.386625 0.066786 0.010925 0.233005 -0.199598 -0.244900 -0.474758 0.533474 -0.501846 -0.863307 -0.107310 -0.414817 -0.590252 -0.342526 -0.290551 0.058081 -0.718045 -0.009939 0.567508 -0.040179 0.184627 0.194396 0.198726 0.222192 0.227271 0.159897 0.167569 0.151675 0.151110 0.151073 0.170408 0.191801 0.180440 0.191689 0.166034 -0.00000 -101.56485 -101.56317 -19.14523 -19.14404 -14.40677 -14.34561 -14.31431 -10.30493 -10.25740 -10.25269 -10.24210 -10.22879 -10.22398 -10.22351 -10.22234 -10.20954 -10.20242 -10.19569 -10.19512 -10.16516 -10.15287 -9.47940 -9.47814 -7.24394 -7.24274 -7.23430 -7.23389 -7.23305 -7.23241 -1.11020 -1.08722 -1.01040 -0.91900 -0.91400 -0.88336 -0.85542 -0.84052 -0.81296 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0.93553 0.94422 0.94678 0.95339 0.96430 0.97421 0.98406 0.98776 0.99815 1.00120 1.00593 1.01200 1.02492 1.03324 1.04190 1.05442 1.07373 1.07773 1.08698 1.09113 1.09975 1.10803 1.12568 1.13691 1.15356 1.16263 1.17763 1.18645 1.19539 1.20974 1.21369 1.23861 1.24894 1.26012 1.27506 1.27922 1.28526 1.30313 1.31368 1.32468 1.33093 1.33985 1.34916 1.35945 1.36489 1.37639 1.38954 1.42825 1.43075 1.44935 1.46420 1.47704 1.48474 1.49762 1.51556 1.52091 1.53248 1.53505 1.54550 1.56129 1.56859 1.57394 1.57731 1.59563 1.59956 1.60499 1.60713 1.62232 1.62474 1.63807 1.64251 1.66265 1.66872 1.67296 1.68493 1.69090 1.69581 1.70366 1.71750 1.71922 1.72769 1.73418 1.74763 1.75946 1.76449 1.77033 1.78270 1.79119 1.79883 1.81185 1.81873 1.82777 1.83891 1.85477 1.86575 1.87599 1.88306 1.89152 1.91231 1.91741 1.92908 1.93117 1.94606 1.95534 1.96081 1.97317 1.98097 1.99228 2.00926 2.01585 2.03954 2.04391 2.06162 2.07050 2.08700 2.09438 2.10808 2.12153 2.13141 2.15855 2.18117 2.19311 2.20765 2.22025 2.23711 2.24730 2.25141 2.27528 2.28026 2.29806 2.30080 2.31401 2.32780 2.33432 2.34980 2.35834 2.36773 2.37920 2.38813 2.40182 2.41242 2.43112 2.45541 2.46020 2.46576 2.49670 2.51218 2.52419 2.52800 2.56079 2.56169 2.56986 2.58424 2.58729 2.59399 2.60248 2.61068 2.62540 2.63932 2.65139 2.65611 2.66501 2.67146 2.68979 2.69651 2.70673 2.71693 2.72714 2.73576 2.74231 2.76627 2.76936 2.78198 2.79092 2.80172 2.81815 2.81933 2.82608 2.84201 2.84681 2.85578 2.86568 2.86667 2.88610 2.90317 2.90797 2.91714 2.92355 2.94966 2.95750 2.96609 2.98175 3.00505 3.02188 3.04544 3.08097 3.08727 3.10810 3.11706 3.12879 3.14298 3.15056 3.17002 3.18997 3.20753 3.21912 3.22170 3.24656 3.27847 3.32087 3.38142 3.40230 3.44100 3.47267 3.51686 3.53217 3.56043 3.57522 3.67353 3.67646 3.68166 3.78735 3.80619 3.81425 3.81992 3.83515 3.84826 3.85580 3.86415 3.88576 3.94650 3.99209 4.02659 4.05973 4.07079 4.10427 4.14569 4.15468 4.18197 4.23835 4.27346 4.30820 4.37704 4.46470 4.64468 4.81054 4.82742 5.10025 5.21119 5.29199 5.44135 5.44543 5.51963 5.55951 5.76481 9.77324 9.85369 23.48912 23.73984 23.84493 23.88287 23.88969 23.91532 23.91611 23.94202 23.95330 23.95589 24.00490 24.04192 24.06890 24.15422 25.82927 25.99496 26.10669 26.35153 26.59387 26.81007 35.48413 35.54308 35.68198 49.98286 50.00735 215.76506 215.86167 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 Cl Cl O O N N N 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 0.223243 0.400303 0.023989 -0.010230 0.231173 -0.209971 -0.245445 -0.384592 0.504251 -0.491303 -0.863641 -0.045757 -0.379879 -0.606690 -0.386674 -0.300658 0.030969 -0.724091 -0.032753 0.556152 -0.038959 0.186391 0.200165 0.202798 0.222973 0.226593 0.160557 0.169131 0.152982 0.153249 0.152124 0.175256 0.195134 0.183703 0.196561 0.172945 -0.00000 -8.98530612e-01 9.84821208e-01 -4.67793267e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2838 2.5032 -1.1890 3.5910 -164.5342 -132.4799 -135.2110 6.8453 -2.2415 -6.2174 -20.4592 11.5952 8.8640 6.8453 -2.2415 -6.2174 -74.6074 30.3166 -1.6706 10.1416 26.5142 -35.2880 -12.0170 5.8053 -1.4577 -8.7169 -7814.1229 -1762.5134 -1245.9010 19.3859 -351.1666 59.6035 -36.3980 46.9300 -22.0314 -1490.1188 -1332.0957 -521.0462 9.9824 -1.3476 37.8142 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1777.9443663 7.702E-9 1.385E-5 7.4274931,-15.0355191,7.608026,-4.5313519,-5.5808768,-1.8350704 C01 [X(C14H15Cl2N3O2)] -0.4887473 1.1448403 0.668227 -0.000008865 0.000010095 0.000001332 0.000002461 0.000008680 0.000000292 -0.000028954 0.000012896 0.000005703 0.000016151 0.000013126 -0.000027369 0.000006154 -0.000021017 -0.000032222 -0.000043850 -0.000005255 -0.000011721 0.000030276 0.000008813 0.000005358 0.000020977 0.000000226 0.000029001 0.000032141 -0.000001078 0.000000029 -0.000015295 0.000000534 -0.000007139 -0.000004631 -0.000002763 -0.000006547 -0.000020207 -0.000033513 0.000004714 0.000000341 -0.000012496 -0.000001393 0.000001627 -0.000003894 0.000000766 0.000003960 0.000003521 0.000018773 -0.000004975 0.000004554 -0.000006004 0.000000474 0.000016075 -0.000027776 0.000009066 0.000018656 -0.000004964 -0.000011563 0.000002195 0.000060957 -0.000015264 -0.000034139 0.000011902 0.000020021 0.000023445 -0.000019713 -0.000004270 0.000000577 0.000001326 -0.000000880 0.000001433 -0.000000333 0.000004053 0.000003604 0.000004011 0.000000463 0.000002173 0.000003882 0.000011203 -0.000011163 0.000003266 -0.000000140 0.000002554 0.000000273 -0.000000722 0.000003078 -0.000007922 -0.000000527 -0.000004095 -0.000000551 0.000000116 0.000002098 -0.000001487 0.000000470 -0.000000527 0.000002399 0.000001672 -0.000001662 0.000001324 -0.000001286 -0.000002700 0.000003149 -0.000001858 -0.000000059 -0.000004308 -0.000000100 -0.000002349 -0.000001815 0.000001760 -0.000001619 0.000002804 313.0746999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2545,.9799,-2.42;2.8683,4.5111,.6877;-1.4182,-.6239,-.4429;-.5021,-1.1823,1.5637;-.0073,-3.1023,-.4999;.1558,-4.0406,.4723;-1.392,-4.7157,-1.0277;-.1877,-.7483,.2472;-2.4884,-.5673,.5328;-1.917,-1.4416,1.6417;.6743,-1.822,-.451;.579,.5814,.3147;-2.8023,.8638,.9615;-3.143,1.7785,-.2141;.8133,1.4004,-.7975;1.0951,1.01,1.542;1.5082,2.6034,-.6931;1.797,2.2021,1.677;-.9375,-3.5213,-1.3781;1.9904,2.9899,.5498;-.6914,-4.9869,.1091;-3.3547,-1.0257,.0518;-2.2562,-1.1624,2.6396;-2.1099,-2.5038,1.4659;1.6011,-1.9499,.1056;.9076,-1.5148,-1.4685;-3.6452,.8138,1.66;-1.9509,1.2666,1.5201;-3.3863,2.7862,.1344;-2.3022,1.8555,-.9077;-4.0048,1.3989,-.7734;.9314,.3932,2.4149;1.6658,3.2213,-1.5666;2.1805,2.5094,2.6414;-1.239,-2.9354,-2.2316;-.8035,-5.8994,.6748; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization etaconazole_RR CONF15 octanol EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2545,.9799,-2.42;2.8683,4.5111,.6877;-1.4182,-.6239,-.4429;-.5021,-1.1823,1.5637;-.0073,-3.1023,-.4999;.1558,-4.0406,.4723;-1.392,-4.7157,-1.0277;-.1877,-.7483,.2472;-2.4884,-.5673,.5328;-1.917,-1.4416,1.6417;.6743,-1.822,-.451;.579,.5814,.3147;-2.8023,.8638,.9615;-3.143,1.7785,-.2141;.8133,1.4004,-.7975;1.0951,1.01,1.542;1.5082,2.6034,-.6931;1.797,2.2021,1.677;-.9375,-3.5213,-1.3781;1.9904,2.9899,.5498;-.6914,-4.9869,.1091;-3.3547,-1.0257,.0519;-2.2562,-1.1624,2.6396;-2.1099,-2.5038,1.4659;1.6011,-1.9499,.1056;.9076,-1.5148,-1.4685;-3.6452,.8138,1.66;-1.9509,1.2666,1.5201;-3.3863,2.7862,.1344;-2.3022,1.8555,-.9077;-4.0048,1.3989,-.7734;.9314,.3932,2.4149;1.6658,3.2213,-1.5666;2.1805,2.5094,2.6414;-1.239,-2.9354,-2.2316;-.8035,-5.8994,.6748; Optimization etaconazole_RR CONF15 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 35 35 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 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 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/etaconazole_RR/octanol/CONF15/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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7668 1.7618 1.4163 1.4494 1.4215 1.4405 1.361 1.4513 1.3461 1.321 1.3251 1.3627 1.5438 1.5364 1.5233 1.5265 1.0917 1.0903 1.0938 1.0887 1.0881 1.4009 1.3987 1.528 1.0959 1.0951 1.0937 1.0926 1.0953 1.3932 1.39 1.0813 1.3881 1.0815 1.3888 1.0824 1.0783 1.0795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 108.4785 108.8017 121.8637 109.5265 128.397 102.7436 102.9202 106.6147 109.0161 112.2685 109.2706 109.5082 110.0707 100.9882 112.1788 105.8376 114.2537 112.1724 110.7439 103.0509 108.0009 109.8332 113.7356 111.9745 109.9307 111.5041 108.2616 108.5582 109.0178 110.2588 109.191 123.6781 119.2015 117.1155 113.0181 107.1167 109.1637 110.2537 110.2227 106.8351 110.854 111.0294 111.1522 107.9736 107.8824 107.8069 122.4819 115.6013 121.9167 122.3017 118.5389 119.1568 118.7409 120.3663 120.8927 118.554 120.5935 120.8521 110.1887 122.7142 127.0971 118.9229 119.7151 121.3618 114.6185 121.8719 123.5084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 17.7548 135.6029 -102.1636 -31.7836 90.292 -148.8288 5.2213 -112.4589 126.9069 -24.487 -145.1359 94.9813 175.5975 0.4824 -92.1636 27.7587 146.178 81.9588 -158.119 -39.6997 -0.5219 179.4934 -175.2271 4.7882 -0.2999 179.312 0.3131 -179.703 0.0012 -179.6035 -57.9782 -177.4533 62.6894 58.1821 -61.293 178.8497 178.4721 58.9971 -60.8603 -49.2207 131.604 -167.4414 13.3833 72.4122 -106.7632 33.4757 150.1209 -84.5001 -87.1386 29.5067 154.8856 145.7683 -97.5865 27.7924 55.9282 177.5556 -67.1137 170.0974 -68.2753 47.0555 -62.0766 59.5507 174.8815 -0.4508 179.6861 178.7405 -1.1226 -179.9121 -0.5133 0.8589 -179.7423 178.5466 -61.4383 58.5651 58.7039 178.719 -61.2777 -59.0009 61.0143 -178.9824 -179.2749 0.7799 0.597 -179.3482 -0.0749 179.7169 -179.4701 0.3217 -179.9326 0.2417 0.0123 -179.8134 179.6795 -0.4961 -0.1118 179.7126 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00216 0.00232 0.00333 0.00397 0.00410 0.00752 0.00826 0.00968 0.01330 0.01724 0.01790 0.02085 0.02348 0.02466 0.02546 0.02720 0.02995 0.03474 0.03507 0.03594 0.03846 0.04120 0.04223 0.04435 0.04508 0.04527 0.05081 0.05225 0.05775 0.05784 0.06111 0.06547 0.07046 0.07300 0.08308 0.08980 0.09236 0.09555 0.10558 0.10879 0.10943 0.11281 0.11473 0.11665 0.11905 0.12058 0.12370 0.13306 0.13950 0.14970 0.15432 0.15625 0.15747 0.17389 0.18244 0.19344 0.19856 0.20082 0.20602 0.21627 0.22231 0.23261 0.23801 0.23886 0.25283 0.25379 0.25677 0.26142 0.28050 0.28195 0.28733 0.29844 0.30761 0.31391 0.32549 0.32917 0.33152 0.33325 0.33488 0.33811 0.34057 0.34239 0.34480 0.34581 0.35067 0.36104 0.36124 0.36320 0.36483 0.36890 0.37278 0.37778 0.38313 0.40352 0.42644 0.44368 0.45243 0.46464 0.49788 0.50342 0.52307 0.55659 Angle between quadratic step and forces= 74.71 degrees. 1 2 0.00093775 0.00000059 0.00000042 0.00000001 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 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 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 3.33868 3.32928 2.67644 2.73892 2.68620 2.72221 2.57184 2.74251 2.54384 2.49637 2.50404 2.57507 2.91729 2.90332 2.87865 2.88464 2.06309 2.06046 2.06699 2.05727 2.05625 2.64738 2.64317 2.88759 2.07103 2.06943 2.06675 2.06480 2.06974 2.63282 2.62672 2.04337 2.62307 2.04372 2.62439 2.04541 2.03764 2.03990 1.89331 1.89895 2.12692 1.91160 2.24095 1.79321 1.79630 1.86078 1.90269 1.95946 1.90713 1.91128 1.92110 1.76258 1.95789 1.84721 1.99410 1.95778 1.93285 1.79858 1.88497 1.91695 1.98506 1.95432 1.91865 1.94611 1.88952 1.89470 1.90272 1.92438 1.90574 2.15859 2.08046 2.04405 1.97254 1.86954 1.90527 1.92429 1.92375 1.86462 1.93477 1.93783 1.93997 1.88450 1.88290 1.88158 2.13771 2.01762 2.12785 2.13457 2.06889 2.07968 2.07242 2.10079 2.10998 2.06916 2.10475 2.10927 1.92316 2.14177 2.21826 2.07560 2.08942 2.11816 2.00047 2.12707 2.15563 0.30988 2.36672 -1.78309 -0.55473 1.57589 -2.59755 0.09113 -1.96278 2.21494 -0.42738 -2.53310 1.65774 3.06476 0.00842 -1.60856 0.48448 2.55129 1.43045 -2.75970 -0.69289 -0.00911 3.13275 -3.05829 0.08357 -0.00523 3.12959 0.00547 -3.13641 0.00002 -3.13467 -1.01191 -3.09714 1.09414 1.01547 -1.06976 3.12152 3.11493 1.02969 -1.06221 -0.85906 2.29692 -2.92240 0.23358 1.26383 -1.86337 0.58426 2.62010 -1.47481 -1.52086 0.51499 2.70326 2.54414 -1.70321 0.48507 0.97613 3.09893 -1.17135 2.96876 -1.19163 0.82127 -1.08344 1.03936 3.05226 -0.00787 3.13611 3.11961 -0.01959 -3.14006 -0.00896 0.01499 -3.13710 3.11623 -1.07230 1.02215 1.02458 3.11924 -1.06950 -1.02976 1.06490 -3.12383 -3.12894 0.01361 0.01042 -3.13022 -0.00131 3.13665 -3.13234 0.00562 -3.14042 0.00422 0.00021 -3.13834 3.13600 -0.00866 -0.00195 3.13658 -0.00000 0.00001 0.00001 -0.00003 -0.00003 0.00001 -0.00002 -0.00000 -0.00003 -0.00003 -0.00002 -0.00003 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 -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 0.00001 -0.00000 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 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 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1.02981 -1.06207 -0.85868 2.29724 -2.92200 0.23393 1.26427 -1.86299 0.58390 2.61980 -1.47512 -1.52126 0.51464 2.70291 2.54384 -1.70344 0.48482 0.97655 3.09935 -1.17084 2.96932 -1.19108 0.82192 -1.08298 1.03981 3.05281 -0.00792 3.13605 3.11962 -0.01960 -3.14000 -0.00887 0.01499 -3.13707 3.11615 -1.07238 1.02211 1.02445 3.11911 -1.06959 -1.02987 1.06479 -3.12391 -3.12895 0.01359 0.01042 -3.13023 -0.00131 3.13664 -3.13237 0.00558 -3.14039 0.00422 0.00025 -3.13832 3.13598 -0.00866 -0.00196 3.13658 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000008 0.004664 0.000938 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.854625e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2030.6463841514 36 36 36 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 -0.0459793682 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.381415 0.000000 3.046118 6.783924 0.000000 4.595397 6.674048 2.275490 0.000000 4.518793 8.224599 2.852431 2.861765 0.000000 5.794867 8.974220 3.871575 3.129512 1.360960 0.000000 6.090041 10.306663 4.133390 4.471244 2.190691 2.258702 0.000000 3.208715 6.098773 1.416312 1.421478 2.476276 3.317829 4.337708 0.000000 4.316978 7.383020 1.449372 2.320922 3.694470 4.365780 4.565798 2.325481 0.000000 5.203414 7.696983 2.294084 1.440534 3.315322 3.524076 4.256875 2.327156 1.523313 0.000000 3.450133 6.798432 2.411221 2.419145 1.451275 2.458405 3.602203 1.543764 3.541908 3.352421 0.000000 2.782527 4.563237 2.452661 2.416536 3.817971 4.644024 5.809113 1.536371 3.282681 3.476051 2.524192 0.000000 4.559746 6.747843 2.470064 3.136904 5.067293 5.748293 6.088993 3.153587 1.526484 2.561447 4.614634 3.454090 0.000000 4.128768 6.664591 2.966342 4.347673 5.808381 6.724310 6.775130 3.915598 2.547397 3.913591 5.252789 3.945392 1.528047 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2.672987 4.310054 5.478378 6.535307 6.634954 3.547474 2.824769 4.185428 4.753075 3.379136 2.174182 1.092643 3.150490 4.272866 3.889085 4.858405 5.567189 4.673066 7.102535 3.213916 4.657487 4.967241 5.544695 4.687855 3.079257 2.522755 1.768474 0.000000 4.585689 7.685114 3.300256 4.939066 6.026298 6.960711 6.654264 4.496981 2.805631 4.273173 5.689666 4.781583 2.177696 1.095261 4.818184 5.614425 5.643694 6.349084 5.829474 6.342312 7.248145 2.642373 4.611528 4.882210 6.588930 5.753667 2.528511 3.081660 1.769567 1.767882 0.000000 4.917206 4.867476 3.837016 2.293868 4.647172 4.902491 6.584157 2.693451 4.019957 3.475262 3.631388 2.137927 4.034102 5.043012 3.368720 1.081306 3.857121 2.136789 5.762244 3.367942 6.074181 5.095887 3.554017 4.306115 3.357389 4.326893 4.657460 3.141778 5.437807 4.861467 5.961809 0.000000 2.782868 2.862025 5.055668 5.821586 6.627623 7.692393 8.522718 4.741631 6.001550 6.698613 5.259504 3.418987 5.649108 5.199588 2.152702 3.857307 1.081492 3.402472 7.230214 2.153572 8.702804 6.772133 7.231212 7.498543 5.435257 4.797415 6.664400 5.140891 5.348519 4.247931 6.008873 4.938603 0.000000 5.627338 2.880502 5.681705 4.688982 6.793031 7.190743 8.855901 4.685438 5.975873 5.779158 5.531040 3.419915 5.509828 6.085120 3.863382 2.152924 3.402926 1.082384 7.889716 2.154521 8.417480 7.059826 5.759005 6.702313 5.162499 5.891121 6.146336 4.457586 6.111592 5.754863 7.152127 2.467724 4.298709 0.000000 4.194654 8.991259 2.928190 4.245083 2.131595 3.236987 2.154559 3.468829 3.848536 4.206360 2.840900 4.707032 5.203207 5.469619 5.006689 5.937480 6.371168 7.133612 1.078272 7.298923 3.160272 3.652093 5.282691 3.823105 3.807837 2.684812 5.915325 5.677948 6.553329 5.082886 5.344394 6.113956 6.839969 8.067502 0.000000 7.617166 11.039080 5.427490 4.809519 3.136479 2.101496 2.155513 5.205344 5.593809 4.695419 4.480694 6.636368 7.058175 8.075528 7.620231 7.217741 8.916939 8.567458 3.144447 9.318861 1.079470 5.536272 5.330126 3.723276 4.658797 5.171677 7.356121 7.306339 9.077608 8.055321 8.100067 6.755357 9.711256 9.136679 4.173979 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.892,-.2721,2.4866;-5.3628,-.8323,-.4558;1.1112,.9359,.5355;1.13,.1898,-1.6141;2.8266,-1.308,.1374;3.5585,-1.6695,-.9515;4.8868,-.7438,.6235;.6933,-.129,-.2995;1.4197,2.0801,-.2989;1.9225,1.3917,-1.5614;1.3808,-1.4312,.164;-.8326,-.308,-.2951;.2052,2.9791,-.5162;-.4216,3.4627,.7907;-1.6035,-.3755,.8728;-1.5091,-.429,-1.5133;-2.9874,-.5322,.8338;-2.8877,-.5915,-1.5845;3.6355,-.7533,1.0594;-3.6129,-.6359,-.401;4.7842,-1.3147,-.6096;2.2136,2.6214,.2193;1.7364,1.9583,-2.4741;2.9832,1.134,-1.4922;1.095,-2.2408,-.5053;1.073,-1.6796,1.1777;.5395,3.8335,-1.1157;-.537,2.4418,-1.116;-1.271,4.1231,.5941;-.78,2.6214,1.3886;.3035,4.0183,1.395;-.9359,-.3844,-2.4291;-3.5592,-.5707,1.751;-3.3834,-.6778,-2.5428;3.2735,-.3828,2.0051;5.6278,-1.4769,-1.2633; 0.4787531 0.1572074 0.1512513 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= 568 RedAO= T EigKep= 2.50D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.87D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94436628517 -1777.94436629 1 1.772223224435e+03 -8.246119349142e+03 2.665355740696e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 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= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 11128 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= 830000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.08D-14 1.00D-09 XBig12= 2.47D+02 6.67D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 4.24D+01 8.28D-01. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 3.33D-01 4.92D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 1.84D-03 2.89D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 6.06D-06 2.41D-04. 99 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.29D-08 1.09D-05. 42 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 1.91D-11 3.34D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 2.16D-14 8.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 684 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.562 15.738 210.701 4.199 10.285 284.166 371.117 21.121 231.122 7.967 15.236 340.756 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT106093S 2021-07-25T02:44:14.000 -101.56485 -101.56318 -19.14523 -19.14404 -14.40677 -14.34561 -14.31431 -10.30493 -10.25740 -10.25269 -10.24210 -10.22879 -10.22398 -10.22351 -10.22234 -10.20954 -10.20242 -10.19569 -10.19512 -10.16516 -10.15287 -9.47940 -9.47814 -7.24394 -7.24274 -7.23430 -7.23389 -7.23305 -7.23241 -1.11020 -1.08722 -1.01040 -0.91900 -0.91400 -0.88336 -0.85542 -0.84052 -0.81296 -0.77359 -0.75896 -0.74035 -0.72156 -0.65440 -0.65235 -0.63405 -0.62401 -0.60678 -0.60370 -0.58613 -0.55015 -0.53956 -0.52127 -0.50428 -0.49292 -0.48132 -0.47467 -0.46955 -0.46148 -0.44819 -0.44227 -0.43860 -0.43548 -0.43024 -0.42315 -0.41708 -0.40441 -0.39748 -0.38481 -0.37544 -0.37259 -0.36635 -0.35399 -0.34545 -0.34340 -0.33946 -0.32912 -0.32837 -0.32105 -0.30574 -0.29496 -0.28896 -0.28089 -0.27204 -0.26927 -0.25886 -0.04027 -0.03786 -0.01380 -0.00799 0.00319 0.01069 0.01451 0.01953 0.02454 0.02784 0.03359 0.03565 0.03681 0.04094 0.04455 0.05271 0.05636 0.05760 0.06125 0.06368 0.06935 0.07291 0.07540 0.07783 0.08351 0.08644 0.09412 0.09505 0.10019 0.10206 0.10686 0.10798 0.11142 0.11461 0.11804 0.12137 0.12197 0.12591 0.13284 0.13566 0.13952 0.14172 0.14483 0.14945 0.15248 0.15667 0.15966 0.16516 0.16950 0.17129 0.17315 0.17597 0.17729 0.18169 0.18281 0.18494 0.18885 0.19322 0.19472 0.19794 0.20225 0.20299 0.20778 0.20985 0.21432 0.21615 0.21813 0.21893 0.22288 0.22484 0.22712 0.23210 0.23277 0.23902 0.24158 0.24452 0.24627 0.24868 0.25129 0.25377 0.25773 0.26018 0.26520 0.26607 0.26693 0.27189 0.27687 0.28245 0.28305 0.28620 0.28768 0.29031 0.29520 0.30094 0.30590 0.30919 0.31246 0.32155 0.32416 0.32804 0.33021 0.33410 0.34163 0.34606 0.35255 0.36230 0.36533 0.37403 0.37615 0.38337 0.38752 0.40118 0.40506 0.40864 0.41406 0.42212 0.42826 0.43334 0.43612 0.44713 0.44921 0.45965 0.46338 0.46776 0.47448 0.47791 0.48972 0.49303 0.49709 0.51200 0.51585 0.52439 0.53244 0.54308 0.54679 0.54734 0.56801 0.57849 0.57985 0.58399 0.58938 0.59494 0.60119 0.60337 0.61660 0.62421 0.62538 0.62767 0.63433 0.64406 0.64993 0.65303 0.65676 0.66522 0.66928 0.67534 0.68398 0.68515 0.69244 0.69380 0.70054 0.70855 0.71119 0.71518 0.72304 0.72472 0.73466 0.73833 0.74200 0.74530 0.75654 0.76613 0.77274 0.77759 0.78157 0.78806 0.79372 0.81145 0.81811 0.81886 0.84008 0.84679 0.85552 0.85973 0.86276 0.87101 0.88017 0.88263 0.88516 0.88969 0.90406 0.90486 0.90979 0.92010 0.92622 0.93409 0.93553 0.94422 0.94678 0.95339 0.96430 0.97421 0.98406 0.98776 0.99815 1.00120 1.00593 1.01200 1.02492 1.03324 1.04190 1.05442 1.07373 1.07773 1.08698 1.09113 1.09975 1.10803 1.12568 1.13691 1.15356 1.16263 1.17763 1.18645 1.19539 1.20974 1.21369 1.23861 1.24894 1.26012 1.27506 1.27922 1.28526 1.30313 1.31368 1.32468 1.33093 1.33985 1.34916 1.35945 1.36489 1.37639 1.38954 1.42825 1.43075 1.44935 1.46420 1.47704 1.48474 1.49762 1.51556 1.52091 1.53248 1.53505 1.54550 1.56129 1.56859 1.57394 1.57731 1.59563 1.59956 1.60499 1.60713 1.62232 1.62474 1.63807 1.64251 1.66265 1.66872 1.67296 1.68493 1.69090 1.69581 1.70366 1.71750 1.71922 1.72769 1.73418 1.74763 1.75946 1.76449 1.77033 1.78270 1.79119 1.79883 1.81185 1.81873 1.82777 1.83891 1.85477 1.86575 1.87599 1.88306 1.89152 1.91231 1.91741 1.92908 1.93117 1.94606 1.95534 1.96081 1.97317 1.98097 1.99228 2.00926 2.01585 2.03954 2.04391 2.06162 2.07050 2.08700 2.09438 2.10808 2.12153 2.13141 2.15855 2.18117 2.19311 2.20765 2.22025 2.23711 2.24730 2.25141 2.27528 2.28026 2.29806 2.30080 2.31401 2.32780 2.33432 2.34980 2.35834 2.36773 2.37920 2.38813 2.40182 2.41242 2.43112 2.45541 2.46020 2.46576 2.49670 2.51218 2.52419 2.52800 2.56079 2.56169 2.56986 2.58424 2.58729 2.59399 2.60248 2.61068 2.62540 2.63932 2.65139 2.65611 2.66501 2.67146 2.68979 2.69651 2.70673 2.71693 2.72714 2.73576 2.74231 2.76627 2.76936 2.78198 2.79092 2.80172 2.81815 2.81933 2.82608 2.84201 2.84681 2.85578 2.86568 2.86667 2.88610 2.90317 2.90797 2.91714 2.92355 2.94966 2.95750 2.96609 2.98175 3.00505 3.02188 3.04544 3.08097 3.08727 3.10810 3.11706 3.12879 3.14298 3.15056 3.17002 3.18997 3.20753 3.21912 3.22170 3.24656 3.27847 3.32087 3.38142 3.40230 3.44100 3.47267 3.51686 3.53217 3.56043 3.57522 3.67353 3.67646 3.68166 3.78735 3.80619 3.81425 3.81992 3.83515 3.84826 3.85580 3.86415 3.88576 3.94650 3.99209 4.02659 4.05973 4.07079 4.10427 4.14569 4.15468 4.18197 4.23835 4.27346 4.30820 4.37704 4.46470 4.64468 4.81054 4.82742 5.10025 5.21119 5.29199 5.44135 5.44543 5.51963 5.55951 5.76481 9.77324 9.85369 23.48912 23.73984 23.84493 23.88287 23.88969 23.91532 23.91611 23.94202 23.95330 23.95589 24.00490 24.04192 24.06890 24.15422 25.82927 25.99496 26.10669 26.35153 26.59387 26.81007 35.48413 35.54308 35.68198 49.98286 50.00735 215.76506 215.86167 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 Cl Cl O O N N N 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 0.223243 0.400303 0.023989 -0.010230 0.231173 -0.209971 -0.245445 -0.384592 0.504251 -0.491303 -0.863641 -0.045756 -0.379879 -0.606690 -0.386674 -0.300658 0.030970 -0.724091 -0.032753 0.556152 -0.038959 0.186391 0.200165 0.202798 0.222973 0.226593 0.160557 0.169131 0.152982 0.153249 0.152124 0.175256 0.195134 0.183703 0.196561 0.172945 -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 Cl O O N N N C C C C C C C C C C C C C C 0.223243 0.400303 0.023989 -0.010230 0.231173 -0.209971 -0.245445 -0.384592 0.690642 -0.088340 -0.414075 -0.045756 -0.050191 -0.148335 -0.386674 -0.125401 0.226104 -0.540389 0.163808 0.556152 0.133987 0.00000 -8.98529978e-01 9.84821213e-01 -4.67793487e-01 3.48561839e+02 1.57376614e+01 2.10701090e+02 4.19905283e+00 1.02851632e+01 2.84166277e+02 -10.3385 -3.7698 0.0010 0.0022 0.0029 14.0828 26.2453 33.4761 46.2097 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.9127 33.0959 46.1480 57.1826 64.0626 80.8544 98.2734 126.6353 150.4921 166.0946 171.7507 188.1264 201.7751 244.3640 257.4432 284.9568 299.8735 326.6736 368.6516 387.1934 400.3898 403.9953 460.0642 480.5696 503.7919 515.7071 572.1286 637.9830 669.9937 677.4032 690.0818 715.5856 744.2330 749.5011 789.6851 797.2371 814.1956 841.1102 854.9176 875.2319 878.8898 887.4780 895.4940 947.7010 952.3008 973.8536 984.5243 989.2590 1008.9003 1022.1589 1034.5597 1058.3617 1070.3828 1072.3256 1118.3103 1120.3934 1141.7817 1153.5556 1166.6989 1183.1272 1203.3955 1225.9014 1232.2199 1246.9365 1287.7311 1290.7909 1292.1100 1304.8877 1311.8830 1336.9000 1353.4243 1378.2770 1388.2913 1395.0460 1404.6823 1407.5729 1408.5143 1459.2624 1472.5148 1476.3850 1483.2257 1494.8424 1496.4707 1516.0348 1532.5024 1591.4120 1619.7200 3020.7531 3023.4196 3043.0723 3054.6106 3080.5782 3087.0908 3099.1637 3105.0757 3114.5089 3163.2276 3201.4900 3213.2341 3217.4356 3247.5067 3267.9309 7.5513 6.2482 5.2479 4.8204 4.2039 3.7455 5.0417 2.6328 5.1448 6.8074 6.8335 1.9815 11.1679 1.6640 5.9775 4.2257 7.2005 7.7273 5.5354 1.9964 4.8986 3.8285 3.6399 2.9953 7.9813 5.9647 4.5012 4.1447 4.3253 5.1092 3.6503 5.0083 3.0666 3.2215 3.9602 4.4085 3.8938 1.4789 1.6884 2.2902 1.4885 1.4340 1.4273 7.0434 3.5239 3.9667 1.7002 2.0924 1.5011 4.7681 5.3482 3.0755 2.6462 3.4222 2.6631 1.9710 2.0184 2.7938 1.6214 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/octanol/CONF15 #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 etaconazole_RR CONF15 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 35 35 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 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 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 589 A 568 A 568 910 589 85 85 2030.6463841514 36 36 36 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 -0.0459793682 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.381415 0.000000 3.046118 6.783924 0.000000 4.595397 6.674048 2.275490 0.000000 4.518793 8.224599 2.852431 2.861765 0.000000 5.794867 8.974220 3.871575 3.129512 1.360960 0.000000 6.090041 10.306663 4.133390 4.471244 2.190691 2.258702 0.000000 3.208715 6.098773 1.416312 1.421478 2.476276 3.317829 4.337708 0.000000 4.316978 7.383020 1.449372 2.320922 3.694470 4.365780 4.565798 2.325481 0.000000 5.203414 7.696983 2.294084 1.440534 3.315322 3.524076 4.256875 2.327156 1.523313 0.000000 3.450133 6.798432 2.411221 2.419145 1.451275 2.458405 3.602203 1.543764 3.541908 3.352421 0.000000 2.782527 4.563237 2.452661 2.416536 3.817971 4.644024 5.809113 1.536371 3.282681 3.476051 2.524192 0.000000 4.559746 6.747843 2.470064 3.136904 5.067293 5.748293 6.088993 3.153587 1.526484 2.561447 4.614634 3.454090 0.000000 4.128768 6.664591 2.966342 4.347673 5.808381 6.724310 6.775130 3.915598 2.547397 3.913591 5.252789 3.945392 1.528047 0.000000 1.766755 4.013229 3.033660 3.738474 4.586492 5.625743 6.505551 2.590390 4.067280 4.634700 3.243883 1.400932 4.056366 4.016949 0.000000 4.050286 4.016505 3.595323 2.712519 4.721798 5.247374 6.750721 2.532520 4.043250 3.884904 3.488415 1.398703 3.943066 4.651510 2.388555 0.000000 2.681372 2.719561 4.363733 4.844207 5.906668 6.879653 7.879830 3.872203 5.246831 5.791764 4.509719 2.442845 4.933974 4.748077 1.393227 2.775824 0.000000 4.545198 2.730958 4.776856 4.093068 6.010943 6.566329 8.083407 3.832557 5.229103 5.202981 4.688540 2.442610 4.843144 5.306571 2.781006 1.390001 2.421139 0.000000 4.771484 9.125347 3.082275 3.783474 1.346141 2.211109 1.325082 3.300485 3.844913 3.795219 2.518950 4.690132 5.308481 5.857263 5.255960 5.761148 6.630417 7.040519 0.000000 3.984144 1.761778 5.065974 4.964711 6.496760 7.266377 8.561871 4.337050 5.719594 6.008123 5.088036 2.801500 5.259206 5.329457 2.393250 2.388760 1.388068 1.388767 7.394968 0.000000 6.549278 10.159649 4.457369 4.077506 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9.077608 8.055321 8.100067 6.755357 9.711256 9.136679 4.173979 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 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0.1572074 0.1512513 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= 568 RedAO= T EigKep= 2.50D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.87D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94436628529 -1777.94436629 1 1.772223223781e+03 -8.246119345679e+03 2.665355737887e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 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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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 Cl Cl O O N N N 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 0.223243 0.400303 0.023989 -0.010230 0.231172 -0.209971 -0.245445 -0.384592 0.504251 -0.491303 -0.863641 -0.045757 -0.379879 -0.606690 -0.386674 -0.300658 0.030969 -0.724091 -0.032753 0.556152 -0.038959 0.186391 0.200165 0.202798 0.222973 0.226593 0.160557 0.169131 0.152982 0.153249 0.152124 0.175257 0.195134 0.183703 0.196561 0.172945 -0.00000 -2.2838 2.5032 -1.1890 3.5910 -164.5342 -132.4799 -135.2110 6.8453 -2.2415 -6.2174 -20.4592 11.5951 8.8640 6.8453 -2.2415 -6.2174 -74.6073 30.3166 -1.6705 10.1416 26.5142 -35.2880 -12.0170 5.8053 -1.4577 -8.7169 -7814.1226 -1762.5134 -1245.9010 19.3859 -351.1666 59.6035 -36.3980 46.9299 -22.0314 -1490.1188 -1332.0957 -521.0462 9.9824 -1.3476 37.8142 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-COPERNICIO PAULAPLA 2021-07-25T00:00:00.000 0 Wavefunction etaconazole_RR CONF15 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9443663 RMSD=8.046e-09 Dipole=-0.4887473,1.1448408,0.6682272 Quadrupole=7.4274913,-15.0355152,7.6080239,-4.5313444,-5.5808739,-1.8350657 PG=C01 [X(C14H15Cl2N3O2)] 0 0.2544683194 0.9798654304 -2.4199956693 0 2.8682929972 4.5111497763 0.6876693845 0 -1.4182198965 -0.6239413899 -0.442939284 0 -0.5020907553 -1.1823494184 1.56373566 0 -0.0072689921 -3.1023153873 -0.4998966923 0 0.155844647 -4.0406263116 0.4723069042 0 -1.3920482949 -4.7156717157 -1.0277186165 0 -0.1876799685 -0.7483189615 0.2471628285 0 -2.488438099 -0.5672789024 0.5328178527 0 -1.9169677165 -1.4415568083 1.6416656121 0 0.6743001294 -1.8219735467 -0.4510222001 0 0.578963831 0.5813943917 0.3146668998 0 -2.8022575359 0.8637833214 0.9614586418 0 -3.1430479784 1.7785170789 -0.2141488628 0 0.813278401 1.4003520706 -0.7975453669 0 1.0950998856 1.0099711189 1.5419793805 0 1.5082393862 2.6033510441 -0.6931167171 0 1.7969624034 2.2021341412 1.6770266737 0 -0.9374923121 -3.5213238292 -1.3780829045 0 1.990369443 2.9899315161 0.5497993218 0 -0.6914095399 -4.9868649098 0.1091310029 0 -3.3547272639 -1.0256548259 0.051849789 0 -2.2562167915 -1.1623559501 2.6395712805 0 -2.1098920599 -2.5037646584 1.4658700406 0 1.6011200275 -1.9499167021 0.105584714 0 0.9076001368 -1.5147792422 -1.468475349 0 -3.6452246603 0.8137535266 1.6600250396 0 -1.950867647 1.2666087593 1.5201152089 0 -3.3863358611 2.7862133091 0.134402901 0 -2.3022214207 1.8554607725 -0.9076607182 0 -4.0048454038 1.3988887729 -0.7734201025 0 0.9313689262 0.3932392602 2.4149383075 0 1.6657981587 3.221327299 -1.5665607539 0 2.1805111216 2.5093712491 2.6414178795 0 -1.2389515127 -2.9354031933 -2.2315993648 0 -0.8034651402 -5.8993893077 0.6748147127 Gaussian 16 25-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2545,.9799,-2.42;2.8683,4.5111,.6877;-1.4182,-.6239,-.4429;-.5021,-1.1823,1.5637;-.0073,-3.1023,-.4999;.1558,-4.0406,.4723;-1.392,-4.7157,-1.0277;-.1877,-.7483,.2472;-2.4884,-.5673,.5328;-1.917,-1.4416,1.6417;.6743,-1.822,-.451;.579,.5814,.3147;-2.8023,.8638,.9615;-3.143,1.7785,-.2141;.8133,1.4004,-.7975;1.0951,1.01,1.542;1.5082,2.6034,-.6931;1.797,2.2021,1.677;-.9375,-3.5213,-1.3781;1.9904,2.9899,.5498;-.6914,-4.9869,.1091;-3.3547,-1.0257,.0519;-2.2562,-1.1624,2.6396;-2.1099,-2.5038,1.4659;1.6011,-1.9499,.1056;.9076,-1.5148,-1.4685;-3.6452,.8138,1.66;-1.9509,1.2666,1.5201;-3.3863,2.7862,.1344;-2.3022,1.8555,-.9077;-4.0048,1.3989,-.7734;.9314,.3932,2.4149;1.6658,3.2213,-1.5666;2.1805,2.5094,2.6414;-1.239,-2.9354,-2.2316;-.8035,-5.8994,.6748; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/octanol/CONF15 #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 etaconazole_RR CONF15 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 35 35 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 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 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 589 A 568 A 568 910 589 85 85 2030.6463841514 36 36 36 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 -0.0459793682 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.381415 0.000000 3.046118 6.783924 0.000000 4.595397 6.674048 2.275490 0.000000 4.518793 8.224599 2.852431 2.861765 0.000000 5.794867 8.974220 3.871575 3.129512 1.360960 0.000000 6.090041 10.306663 4.133390 4.471244 2.190691 2.258702 0.000000 3.208715 6.098773 1.416312 1.421478 2.476276 3.317829 4.337708 0.000000 4.316978 7.383020 1.449372 2.320922 3.694470 4.365780 4.565798 2.325481 0.000000 5.203414 7.696983 2.294084 1.440534 3.315322 3.524076 4.256875 2.327156 1.523313 0.000000 3.450133 6.798432 2.411221 2.419145 1.451275 2.458405 3.602203 1.543764 3.541908 3.352421 0.000000 2.782527 4.563237 2.452661 2.416536 3.817971 4.644024 5.809113 1.536371 3.282681 3.476051 2.524192 0.000000 4.559746 6.747843 2.470064 3.136904 5.067293 5.748293 6.088993 3.153587 1.526484 2.561447 4.614634 3.454090 0.000000 4.128768 6.664591 2.966342 4.347673 5.808381 6.724310 6.775130 3.915598 2.547397 3.913591 5.252789 3.945392 1.528047 0.000000 1.766755 4.013229 3.033660 3.738474 4.586492 5.625743 6.505551 2.590390 4.067280 4.634700 3.243883 1.400932 4.056366 4.016949 0.000000 4.050286 4.016505 3.595323 2.712519 4.721798 5.247374 6.750721 2.532520 4.043250 3.884904 3.488415 1.398703 3.943066 4.651510 2.388555 0.000000 2.681372 2.719561 4.363733 4.844207 5.906668 6.879653 7.879830 3.872203 5.246831 5.791764 4.509719 2.442845 4.933974 4.748077 1.393227 2.775824 0.000000 4.545198 2.730958 4.776856 4.093068 6.010943 6.566329 8.083407 3.832557 5.229103 5.202981 4.688540 2.442610 4.843144 5.306571 2.781006 1.390001 2.421139 0.000000 4.771484 9.125347 3.082275 3.783474 1.346141 2.211109 1.325082 3.300485 3.844913 3.795219 2.518950 4.690132 5.308481 5.857263 5.255960 5.761148 6.630417 7.040519 0.000000 3.984144 1.761778 5.065974 4.964711 6.496760 7.266377 8.561871 4.337050 5.719594 6.008123 5.088036 2.801500 5.259206 5.329457 2.393250 2.388760 1.388068 1.388767 7.394968 0.000000 6.549278 10.159649 4.457369 4.077506 2.095350 1.321024 1.362669 4.270605 4.789735 4.052143 3.492202 5.715033 6.277916 7.203154 6.624401 6.419245 7.943138 7.767368 2.102421 8.427064 0.000000 4.812320 8.353829 2.038688 3.232319 3.977741 4.646607 4.316689 3.185161 1.091740 2.183493 4.137640 4.257418 2.168545 2.824702 4.896862 5.115195 6.113355 6.292831 3.757139 6.703950 4.773649 0.000000 6.040850 7.890449 3.239444 2.057858 4.321744 4.335841 5.178982 3.189653 2.201466 1.090348 4.309848 4.060061 2.686906 4.192723 5.272859 4.141864 6.281599 5.354862 4.842036 6.296200 4.845474 2.814554 0.000000 5.729383 8.636952 2.766893 2.083444 2.939987 2.912503 3.409665 2.874324 2.182627 1.093805 3.448339 4.251285 3.474792 4.714638 5.376812 4.756480 6.620780 6.119933 3.240064 6.916070 3.165220 2.394551 1.788397 0.000000 4.095809 6.609836 3.342978 2.671864 2.069190 2.567951 4.229992 2.159557 4.338053 3.872327 1.088658 2.737892 5.295202 6.042398 3.558179 3.328697 4.623721 4.443795 3.333938 4.975032 3.805096 5.041584 4.681921 3.991082 0.000000 2.748677 6.693661 2.693465 3.360363 2.072535 3.272870 3.965900 2.174975 4.054135 4.201966 1.088121 2.771559 5.032413 5.369067 2.992830 3.933492 4.233314 4.949807 2.727409 5.053537 4.135342 4.551710 5.197113 4.323625 1.774255 0.000000 5.646394 7.552624 3.383634 3.724646 5.765031 6.278838 6.547924 4.048563 2.125089 2.841414 5.482871 4.439341 1.095943 2.166905 5.124646 4.745852 5.941223 5.616519 5.945991 6.142334 6.691597 2.460496 2.606504 3.660720 6.130113 5.994814 0.000000 4.524401 5.868929 2.776955 2.845743 5.190908 5.805418 6.526210 2.964654 2.151019 2.711104 4.507353 2.884904 1.095094 2.165875 3.609701 3.056838 4.318645 3.866013 5.687775 4.409615 6.533226 3.062858 2.691893 3.774115 4.996354 4.983837 1.759403 0.000000 4.800344 6.511674 3.979442 5.109927 6.818739 7.698504 7.848948 4.768336 3.494405 4.722809 6.169836 4.540630 2.172765 1.093677 4.519502 5.021909 4.967403 5.439432 6.933215 5.396574 8.227029 3.812893 4.810846 5.602319 6.877970 6.285351 2.507019 2.507980 0.000000 3.096851 6.027602 2.672987 4.310054 5.478378 6.535307 6.634954 3.547474 2.824769 4.185428 4.753075 3.379136 2.174182 1.092643 3.150490 4.272866 3.889085 4.858405 5.567189 4.673066 7.102535 3.213916 4.657487 4.967241 5.544695 4.687855 3.079257 2.522755 1.768474 0.000000 4.585689 7.685114 3.300256 4.939066 6.026298 6.960711 6.654264 4.496981 2.805631 4.273173 5.689666 4.781583 2.177696 1.095261 4.818184 5.614425 5.643694 6.349084 5.829474 6.342312 7.248145 2.642373 4.611528 4.882210 6.588930 5.753667 2.528511 3.081660 1.769567 1.767882 0.000000 4.917206 4.867476 3.837016 2.293868 4.647172 4.902491 6.584157 2.693451 4.019957 3.475262 3.631388 2.137927 4.034102 5.043012 3.368720 1.081306 3.857121 2.136789 5.762244 3.367942 6.074181 5.095887 3.554017 4.306115 3.357389 4.326893 4.657460 3.141778 5.437807 4.861467 5.961809 0.000000 2.782868 2.862025 5.055668 5.821586 6.627623 7.692393 8.522718 4.741631 6.001550 6.698613 5.259504 3.418987 5.649108 5.199588 2.152702 3.857307 1.081492 3.402472 7.230214 2.153572 8.702804 6.772133 7.231212 7.498543 5.435257 4.797415 6.664400 5.140891 5.348519 4.247931 6.008873 4.938603 0.000000 5.627338 2.880502 5.681705 4.688982 6.793031 7.190743 8.855901 4.685438 5.975873 5.779158 5.531040 3.419915 5.509828 6.085120 3.863382 2.152924 3.402926 1.082384 7.889716 2.154521 8.417480 7.059826 5.759005 6.702313 5.162499 5.891121 6.146336 4.457586 6.111592 5.754863 7.152127 2.467724 4.298709 0.000000 4.194654 8.991259 2.928190 4.245083 2.131595 3.236987 2.154559 3.468829 3.848536 4.206360 2.840900 4.707032 5.203207 5.469619 5.006689 5.937480 6.371168 7.133612 1.078272 7.298923 3.160272 3.652093 5.282691 3.823105 3.807837 2.684812 5.915325 5.677948 6.553329 5.082886 5.344394 6.113956 6.839969 8.067502 0.000000 7.617166 11.039080 5.427490 4.809519 3.136479 2.101496 2.155513 5.205344 5.593809 4.695419 4.480694 6.636368 7.058175 8.075528 7.620231 7.217741 8.916939 8.567458 3.144447 9.318861 1.079470 5.536272 5.330126 3.723276 4.658797 5.171677 7.356121 7.306339 9.077608 8.055321 8.100067 6.755357 9.711256 9.136679 4.173979 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.892,-.2721,2.4866;-5.3628,-.8323,-.4558;1.1112,.9359,.5355;1.13,.1898,-1.6141;2.8266,-1.308,.1374;3.5585,-1.6695,-.9515;4.8868,-.7438,.6235;.6933,-.129,-.2995;1.4197,2.0801,-.2989;1.9225,1.3917,-1.5614;1.3808,-1.4312,.164;-.8326,-.308,-.2951;.2052,2.9791,-.5162;-.4216,3.4627,.7907;-1.6035,-.3755,.8728;-1.5091,-.429,-1.5133;-2.9874,-.5322,.8338;-2.8877,-.5915,-1.5845;3.6355,-.7533,1.0594;-3.6129,-.6359,-.401;4.7842,-1.3147,-.6096;2.2136,2.6214,.2193;1.7364,1.9583,-2.4741;2.9832,1.134,-1.4922;1.095,-2.2408,-.5053;1.073,-1.6796,1.1777;.5395,3.8335,-1.1157;-.537,2.4418,-1.116;-1.271,4.1231,.5941;-.78,2.6214,1.3886;.3035,4.0183,1.395;-.9359,-.3844,-2.4291;-3.5592,-.5707,1.751;-3.3834,-.6778,-2.5428;3.2735,-.3828,2.0051;5.6278,-1.4769,-1.2633; 0.4787531 0.1572074 0.1512513 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= 568 RedAO= T EigKep= 2.50D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.87D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94436628529 -1777.94436628505 0.000000000240 -1777.94436629 2 1.772223224024e+03 -8.246119352033e+03 2.665355743999e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 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 5.0034 247.80 0.0040 0.000 83 86 0.21955 84 86 -0.35279 84 87 0.13533 85 86 0.17277 85 87 0.51934 -1777.76049297 2 Singlet-A 5.4481 227.57 0.1344 0.000 82 86 -0.11454 83 86 -0.30352 84 86 -0.13071 84 87 0.19355 85 86 0.54253 85 87 -0.17716 3 Singlet-A 5.5215 224.55 0.0205 0.000 82 86 0.24241 83 86 0.36562 84 86 0.40702 84 87 0.26327 85 86 0.24662 4 Singlet-A 5.6128 220.89 0.0540 0.000 82 87 0.23075 83 87 0.45956 84 86 -0.10682 84 87 0.41180 85 86 -0.16482 5 Singlet-A 5.7431 215.88 0.0032 0.000 85 88 0.55577 85 89 0.40130 6 Singlet-A 5.8361 212.44 0.0329 0.000 81 86 0.25332 82 86 0.55191 83 86 -0.27567 83 87 0.18432 7 Singlet-A 5.9191 209.46 0.0690 0.000 81 87 0.18325 82 87 0.51864 83 86 -0.16574 83 87 -0.26449 84 86 0.16273 85 87 0.23317 8 Singlet-A 6.0051 206.46 0.0293 0.000 83 88 -0.22643 83 89 -0.19703 84 88 0.49424 84 89 0.33949 9 Singlet-A 6.0496 204.95 0.6444 0.000 81 86 0.31869 81 87 0.11532 82 86 0.11583 83 86 0.22327 83 87 -0.27524 83 88 -0.10486 84 86 -0.28379 84 87 0.12897 85 86 -0.12101 85 87 -0.27078 85 89 -0.10970 10 Singlet-A 6.0951 203.42 0.2511 0.000 81 86 0.10406 81 87 -0.18570 82 87 -0.31274 83 86 -0.22548 83 87 -0.20861 84 86 0.14546 84 87 0.35155 85 86 -0.20642 85 87 0.14653 85 89 -0.11304 PT52517.700S 2021-07-25T03:41:14.000 -101.56485 -101.56318 -19.14523 -19.14404 -14.40677 -14.34561 -14.31431 -10.30493 -10.25740 -10.25269 -10.24210 -10.22879 -10.22398 -10.22351 -10.22234 -10.20954 -10.20242 -10.19569 -10.19512 -10.16516 -10.15287 -9.47940 -9.47814 -7.24394 -7.24274 -7.23430 -7.23389 -7.23305 -7.23241 -1.11020 -1.08722 -1.01040 -0.91900 -0.91400 -0.88336 -0.85542 -0.84052 -0.81296 -0.77359 -0.75896 -0.74035 -0.72156 -0.65440 -0.65235 -0.63405 -0.62401 -0.60678 -0.60370 -0.58613 -0.55015 -0.53956 -0.52127 -0.50428 -0.49292 -0.48132 -0.47467 -0.46955 -0.46148 -0.44819 -0.44227 -0.43860 -0.43548 -0.43024 -0.42315 -0.41708 -0.40441 -0.39748 -0.38481 -0.37544 -0.37259 -0.36635 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1.30313 1.31368 1.32468 1.33093 1.33985 1.34916 1.35945 1.36489 1.37639 1.38954 1.42825 1.43075 1.44935 1.46420 1.47704 1.48474 1.49762 1.51556 1.52091 1.53248 1.53505 1.54550 1.56129 1.56859 1.57394 1.57731 1.59563 1.59956 1.60499 1.60713 1.62232 1.62474 1.63807 1.64251 1.66265 1.66872 1.67296 1.68493 1.69090 1.69581 1.70366 1.71750 1.71922 1.72769 1.73418 1.74763 1.75946 1.76449 1.77033 1.78270 1.79119 1.79883 1.81185 1.81873 1.82777 1.83891 1.85477 1.86575 1.87599 1.88306 1.89152 1.91231 1.91741 1.92908 1.93117 1.94606 1.95534 1.96081 1.97317 1.98097 1.99228 2.00926 2.01585 2.03954 2.04391 2.06162 2.07050 2.08700 2.09438 2.10808 2.12153 2.13141 2.15855 2.18117 2.19311 2.20765 2.22025 2.23711 2.24730 2.25141 2.27528 2.28026 2.29806 2.30080 2.31401 2.32780 2.33432 2.34980 2.35834 2.36773 2.37920 2.38813 2.40182 2.41242 2.43112 2.45541 2.46020 2.46576 2.49670 2.51218 2.52419 2.52800 2.56079 2.56169 2.56986 2.58424 2.58729 2.59399 2.60248 2.61068 2.62540 2.63932 2.65139 2.65611 2.66501 2.67146 2.68979 2.69651 2.70673 2.71693 2.72714 2.73576 2.74231 2.76627 2.76936 2.78198 2.79092 2.80172 2.81815 2.81933 2.82608 2.84201 2.84681 2.85578 2.86568 2.86667 2.88610 2.90317 2.90797 2.91714 2.92355 2.94966 2.95750 2.96609 2.98175 3.00505 3.02188 3.04544 3.08097 3.08727 3.10810 3.11706 3.12879 3.14298 3.15056 3.17002 3.18997 3.20753 3.21912 3.22170 3.24656 3.27847 3.32087 3.38142 3.40230 3.44100 3.47267 3.51686 3.53217 3.56043 3.57522 3.67353 3.67646 3.68166 3.78735 3.80619 3.81425 3.81992 3.83515 3.84826 3.85580 3.86415 3.88576 3.94650 3.99209 4.02659 4.05973 4.07079 4.10427 4.14569 4.15468 4.18197 4.23835 4.27346 4.30820 4.37704 4.46470 4.64468 4.81054 4.82742 5.10025 5.21119 5.29199 5.44135 5.44543 5.51963 5.55951 5.76481 9.77324 9.85369 23.48912 23.73984 23.84493 23.88287 23.88969 23.91532 23.91611 23.94202 23.95330 23.95589 24.00490 24.04192 24.06890 24.15422 25.82927 25.99496 26.10669 26.35153 26.59387 26.81007 35.48413 35.54308 35.68198 49.98286 50.00735 215.76506 215.86167 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 Cl Cl O O N N N 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 0.223243 0.400303 0.023989 -0.010230 0.231173 -0.209971 -0.245445 -0.384592 0.504251 -0.491303 -0.863641 -0.045757 -0.379879 -0.606690 -0.386674 -0.300658 0.030970 -0.724091 -0.032753 0.556152 -0.038959 0.186391 0.200165 0.202798 0.222973 0.226593 0.160557 0.169131 0.152982 0.153249 0.152124 0.175256 0.195134 0.183703 0.196561 0.172945 -0.00000 -2.2838 2.5032 -1.1890 3.5910 -164.5343 -132.4799 -135.2110 6.8453 -2.2415 -6.2174 -20.4592 11.5952 8.8640 6.8453 -2.2415 -6.2174 -74.6074 30.3166 -1.6706 10.1416 26.5142 -35.2880 -12.0170 5.8053 -1.4577 -8.7169 -7814.1230 -1762.5134 -1245.9011 19.3859 -351.1667 59.6035 -36.3980 46.9300 -22.0314 -1490.1188 -1332.0957 -521.0462 9.9824 -1.3476 37.8142 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-COPERNICIO PAULAPLA 2021-07-25T00:00:00.000 0 Electronic spectrum etaconazole_RR CONF15 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9443663 RMSD=5.483e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 0.2544683194 0.9798654304 -2.4199956693 0 2.8682929972 4.5111497763 0.6876693845 0 -1.4182198965 -0.6239413899 -0.442939284 0 -0.5020907553 -1.1823494184 1.56373566 0 -0.0072689921 -3.1023153873 -0.4998966923 0 0.155844647 -4.0406263116 0.4723069042 0 -1.3920482949 -4.7156717157 -1.0277186165 0 -0.1876799685 -0.7483189615 0.2471628285 0 -2.488438099 -0.5672789024 0.5328178527 0 -1.9169677165 -1.4415568083 1.6416656121 0 0.6743001294 -1.8219735467 -0.4510222001 0 0.578963831 0.5813943917 0.3146668998 0 -2.8022575359 0.8637833214 0.9614586418 0 -3.1430479784 1.7785170789 -0.2141488628 0 0.813278401 1.4003520706 -0.7975453669 0 1.0950998856 1.0099711189 1.5419793805 0 1.5082393862 2.6033510441 -0.6931167171 0 1.7969624034 2.2021341412 1.6770266737 0 -0.9374923121 -3.5213238292 -1.3780829045 0 1.990369443 2.9899315161 0.5497993218 0 -0.6914095399 -4.9868649098 0.1091310029 0 -3.3547272639 -1.0256548259 0.051849789 0 -2.2562167915 -1.1623559501 2.6395712805 0 -2.1098920599 -2.5037646584 1.4658700406 0 1.6011200275 -1.9499167021 0.105584714 0 0.9076001368 -1.5147792422 -1.468475349 0 -3.6452246603 0.8137535266 1.6600250396 0 -1.950867647 1.2666087593 1.5201152089 0 -3.3863358611 2.7862133091 0.134402901 0 -2.3022214207 1.8554607725 -0.9076607182 0 -4.0048454038 1.3988887729 -0.7734201025 0 0.9313689262 0.3932392602 2.4149383075 0 1.6657981587 3.221327299 -1.5665607539 0 2.1805111216 2.5093712491 2.6414178795 0 -1.2389515127 -2.9354031933 -2.2315993648 0 -0.8034651402 -5.8993893077 0.6748147127 Gaussian 16 25-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2545,.9799,-2.42;2.8683,4.5111,.6877;-1.4182,-.6239,-.4429;-.5021,-1.1823,1.5637;-.0073,-3.1023,-.4999;.1558,-4.0406,.4723;-1.392,-4.7157,-1.0277;-.1877,-.7483,.2472;-2.4884,-.5673,.5328;-1.917,-1.4416,1.6417;.6743,-1.822,-.451;.579,.5814,.3147;-2.8023,.8638,.9615;-3.143,1.7785,-.2141;.8133,1.4004,-.7975;1.0951,1.01,1.542;1.5082,2.6034,-.6931;1.797,2.2021,1.677;-.9375,-3.5213,-1.3781;1.9904,2.9899,.5498;-.6914,-4.9869,.1091;-3.3547,-1.0257,.0519;-2.2562,-1.1624,2.6396;-2.1099,-2.5038,1.4659;1.6011,-1.9499,.1056;.9076,-1.5148,-1.4685;-3.6452,.8138,1.66;-1.9509,1.2666,1.5201;-3.3863,2.7862,.1344;-2.3022,1.8555,-.9077;-4.0048,1.3989,-.7734;.9314,.3932,2.4149;1.6658,3.2213,-1.5666;2.1805,2.5094,2.6414;-1.239,-2.9354,-2.2316;-.8035,-5.8994,.6748; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/octanol/CONF15 #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 etaconazole_RR CONF15 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 35 35 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 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 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1096 A 970 A 970 1417 1096 85 85 2030.6463841514 36 36 36 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 -0.0459793682 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.381415 0.000000 3.046118 6.783924 0.000000 4.595397 6.674048 2.275490 0.000000 4.518793 8.224599 2.852431 2.861765 0.000000 5.794867 8.974220 3.871575 3.129512 1.360960 0.000000 6.090041 10.306663 4.133390 4.471244 2.190691 2.258702 0.000000 3.208715 6.098773 1.416312 1.421478 2.476276 3.317829 4.337708 0.000000 4.316978 7.383020 1.449372 2.320922 3.694470 4.365780 4.565798 2.325481 0.000000 5.203414 7.696983 2.294084 1.440534 3.315322 3.524076 4.256875 2.327156 1.523313 0.000000 3.450133 6.798432 2.411221 2.419145 1.451275 2.458405 3.602203 1.543764 3.541908 3.352421 0.000000 2.782527 4.563237 2.452661 2.416536 3.817971 4.644024 5.809113 1.536371 3.282681 3.476051 2.524192 0.000000 4.559746 6.747843 2.470064 3.136904 5.067293 5.748293 6.088993 3.153587 1.526484 2.561447 4.614634 3.454090 0.000000 4.128768 6.664591 2.966342 4.347673 5.808381 6.724310 6.775130 3.915598 2.547397 3.913591 5.252789 3.945392 1.528047 0.000000 1.766755 4.013229 3.033660 3.738474 4.586492 5.625743 6.505551 2.590390 4.067280 4.634700 3.243883 1.400932 4.056366 4.016949 0.000000 4.050286 4.016505 3.595323 2.712519 4.721798 5.247374 6.750721 2.532520 4.043250 3.884904 3.488415 1.398703 3.943066 4.651510 2.388555 0.000000 2.681372 2.719561 4.363733 4.844207 5.906668 6.879653 7.879830 3.872203 5.246831 5.791764 4.509719 2.442845 4.933974 4.748077 1.393227 2.775824 0.000000 4.545198 2.730958 4.776856 4.093068 6.010943 6.566329 8.083407 3.832557 5.229103 5.202981 4.688540 2.442610 4.843144 5.306571 2.781006 1.390001 2.421139 0.000000 4.771484 9.125347 3.082275 3.783474 1.346141 2.211109 1.325082 3.300485 3.844913 3.795219 2.518950 4.690132 5.308481 5.857263 5.255960 5.761148 6.630417 7.040519 0.000000 3.984144 1.761778 5.065974 4.964711 6.496760 7.266377 8.561871 4.337050 5.719594 6.008123 5.088036 2.801500 5.259206 5.329457 2.393250 2.388760 1.388068 1.388767 7.394968 0.000000 6.549278 10.159649 4.457369 4.077506 2.095350 1.321024 1.362669 4.270605 4.789735 4.052143 3.492202 5.715033 6.277916 7.203154 6.624401 6.419245 7.943138 7.767368 2.102421 8.427064 0.000000 4.812320 8.353829 2.038688 3.232319 3.977741 4.646607 4.316689 3.185161 1.091740 2.183493 4.137640 4.257418 2.168545 2.824702 4.896862 5.115195 6.113355 6.292831 3.757139 6.703950 4.773649 0.000000 6.040850 7.890449 3.239444 2.057858 4.321744 4.335841 5.178982 3.189653 2.201466 1.090348 4.309848 4.060061 2.686906 4.192723 5.272859 4.141864 6.281599 5.354862 4.842036 6.296200 4.845474 2.814554 0.000000 5.729383 8.636952 2.766893 2.083444 2.939987 2.912503 3.409665 2.874324 2.182627 1.093805 3.448339 4.251285 3.474792 4.714638 5.376812 4.756480 6.620780 6.119933 3.240064 6.916070 3.165220 2.394551 1.788397 0.000000 4.095809 6.609836 3.342978 2.671864 2.069190 2.567951 4.229992 2.159557 4.338053 3.872327 1.088658 2.737892 5.295202 6.042398 3.558179 3.328697 4.623721 4.443795 3.333938 4.975032 3.805096 5.041584 4.681921 3.991082 0.000000 2.748677 6.693661 2.693465 3.360363 2.072535 3.272870 3.965900 2.174975 4.054135 4.201966 1.088121 2.771559 5.032413 5.369067 2.992830 3.933492 4.233314 4.949807 2.727409 5.053537 4.135342 4.551710 5.197113 4.323625 1.774255 0.000000 5.646394 7.552624 3.383634 3.724646 5.765031 6.278838 6.547924 4.048563 2.125089 2.841414 5.482871 4.439341 1.095943 2.166905 5.124646 4.745852 5.941223 5.616519 5.945991 6.142334 6.691597 2.460496 2.606504 3.660720 6.130113 5.994814 0.000000 4.524401 5.868929 2.776955 2.845743 5.190908 5.805418 6.526210 2.964654 2.151019 2.711104 4.507353 2.884904 1.095094 2.165875 3.609701 3.056838 4.318645 3.866013 5.687775 4.409615 6.533226 3.062858 2.691893 3.774115 4.996354 4.983837 1.759403 0.000000 4.800344 6.511674 3.979442 5.109927 6.818739 7.698504 7.848948 4.768336 3.494405 4.722809 6.169836 4.540630 2.172765 1.093677 4.519502 5.021909 4.967403 5.439432 6.933215 5.396574 8.227029 3.812893 4.810846 5.602319 6.877970 6.285351 2.507019 2.507980 0.000000 3.096851 6.027602 2.672987 4.310054 5.478378 6.535307 6.634954 3.547474 2.824769 4.185428 4.753075 3.379136 2.174182 1.092643 3.150490 4.272866 3.889085 4.858405 5.567189 4.673066 7.102535 3.213916 4.657487 4.967241 5.544695 4.687855 3.079257 2.522755 1.768474 0.000000 4.585689 7.685114 3.300256 4.939066 6.026298 6.960711 6.654264 4.496981 2.805631 4.273173 5.689666 4.781583 2.177696 1.095261 4.818184 5.614425 5.643694 6.349084 5.829474 6.342312 7.248145 2.642373 4.611528 4.882210 6.588930 5.753667 2.528511 3.081660 1.769567 1.767882 0.000000 4.917206 4.867476 3.837016 2.293868 4.647172 4.902491 6.584157 2.693451 4.019957 3.475262 3.631388 2.137927 4.034102 5.043012 3.368720 1.081306 3.857121 2.136789 5.762244 3.367942 6.074181 5.095887 3.554017 4.306115 3.357389 4.326893 4.657460 3.141778 5.437807 4.861467 5.961809 0.000000 2.782868 2.862025 5.055668 5.821586 6.627623 7.692393 8.522718 4.741631 6.001550 6.698613 5.259504 3.418987 5.649108 5.199588 2.152702 3.857307 1.081492 3.402472 7.230214 2.153572 8.702804 6.772133 7.231212 7.498543 5.435257 4.797415 6.664400 5.140891 5.348519 4.247931 6.008873 4.938603 0.000000 5.627338 2.880502 5.681705 4.688982 6.793031 7.190743 8.855901 4.685438 5.975873 5.779158 5.531040 3.419915 5.509828 6.085120 3.863382 2.152924 3.402926 1.082384 7.889716 2.154521 8.417480 7.059826 5.759005 6.702313 5.162499 5.891121 6.146336 4.457586 6.111592 5.754863 7.152127 2.467724 4.298709 0.000000 4.194654 8.991259 2.928190 4.245083 2.131595 3.236987 2.154559 3.468829 3.848536 4.206360 2.840900 4.707032 5.203207 5.469619 5.006689 5.937480 6.371168 7.133612 1.078272 7.298923 3.160272 3.652093 5.282691 3.823105 3.807837 2.684812 5.915325 5.677948 6.553329 5.082886 5.344394 6.113956 6.839969 8.067502 0.000000 7.617166 11.039080 5.427490 4.809519 3.136479 2.101496 2.155513 5.205344 5.593809 4.695419 4.480694 6.636368 7.058175 8.075528 7.620231 7.217741 8.916939 8.567458 3.144447 9.318861 1.079470 5.536272 5.330126 3.723276 4.658797 5.171677 7.356121 7.306339 9.077608 8.055321 8.100067 6.755357 9.711256 9.136679 4.173979 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;5;6;7;3;4;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.892,-.2721,2.4866;-5.3628,-.8323,-.4558;1.1112,.9359,.5355;1.13,.1898,-1.6141;2.8266,-1.308,.1374;3.5585,-1.6695,-.9515;4.8868,-.7438,.6235;.6933,-.129,-.2995;1.4197,2.0801,-.2989;1.9225,1.3917,-1.5614;1.3808,-1.4312,.164;-.8326,-.308,-.2951;.2052,2.9791,-.5162;-.4216,3.4627,.7907;-1.6035,-.3755,.8728;-1.5091,-.429,-1.5133;-2.9874,-.5322,.8338;-2.8877,-.5915,-1.5845;3.6355,-.7533,1.0594;-3.6129,-.6359,-.401;4.7842,-1.3147,-.6096;2.2136,2.6214,.2193;1.7364,1.9583,-2.4741;2.9832,1.134,-1.4922;1.095,-2.2408,-.5053;1.073,-1.6796,1.1777;.5395,3.8335,-1.1157;-.537,2.4418,-1.116;-1.271,4.1231,.5941;-.78,2.6214,1.3886;.3035,4.0183,1.395;-.9359,-.3844,-2.4291;-3.5592,-.5707,1.751;-3.3834,-.6778,-2.5428;3.2735,-.3828,2.0051;5.6278,-1.4769,-1.2633; 0.4787531 0.1572074 0.1512513 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= 970 RedAO= T EigKep= 1.03D-06 NBF= 970 NBsUse= 967 1.00D-06 EigRej= 4.89D-07 NBFU= 967 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= 1073 1073 1073 1073 1073 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94844383816 -1778.01246828789 -0.064024449730 -1778.01235990052 0.000108387369 -1778.01293977654 -0.000579876015 -1778.01297670713 -0.000036930595 -1778.01298118718 -0.000004480051 -1778.01298171096 -0.000000523781 -1778.01298174734 -0.000000036378 -1778.01298175327 -0.000000005933 -1778.01298175357 -0.000000000295 -1778.01298175360 -0.000000000036 -1778.01298175360 0.000000000009 -1778.01298175 12 1.771910995607e+03 -8.246237656125e+03 2.665717661039e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603598898 LenY= 6602396586 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. PT47852.600S 2021-07-25T04:34:06.000 -101.56272 -101.56107 -19.14413 -19.14306 -14.40506 -14.34401 -14.31286 -10.30201 -10.25503 -10.25042 -10.23958 -10.22650 -10.22149 -10.22133 -10.21990 -10.20735 -10.20024 -10.19381 -10.19328 -10.16371 -10.15170 -9.47743 -9.47613 -7.24125 -7.24000 -7.23272 -7.23232 -7.23143 -7.23082 -1.10567 -1.08275 -1.00696 -0.91574 -0.91067 -0.87998 -0.85224 -0.83783 -0.81039 -0.77182 -0.75682 -0.73796 -0.71950 -0.65251 -0.64990 -0.63149 -0.62189 -0.60466 -0.60183 -0.58424 -0.54799 -0.53749 -0.51958 -0.50188 -0.49094 -0.47950 -0.47306 -0.46780 -0.45924 -0.44619 -0.44039 -0.43730 -0.43381 -0.42881 -0.42217 -0.41539 -0.40312 -0.39542 -0.38306 -0.37452 -0.37184 -0.36555 -0.35333 -0.34480 -0.34248 -0.33851 -0.32819 -0.32768 -0.32015 -0.30471 -0.29396 -0.28809 -0.27992 -0.27099 -0.26845 -0.25787 -0.04087 -0.03842 -0.01443 -0.00857 0.00184 0.00966 0.01344 0.01835 0.02268 0.02711 0.03200 0.03459 0.03534 0.03883 0.04316 0.05058 0.05399 0.05618 0.05955 0.06191 0.06800 0.07177 0.07312 0.07570 0.08190 0.08465 0.09236 0.09305 0.09731 0.09969 0.10449 0.10602 0.10943 0.11197 0.11524 0.11892 0.11991 0.12335 0.12905 0.13339 0.13653 0.13865 0.14099 0.14490 0.14936 0.15223 0.15493 0.15978 0.16557 0.16644 0.16708 0.17123 0.17250 0.17571 0.17726 0.17875 0.18409 0.18669 0.18959 0.19260 0.19562 0.19649 0.20100 0.20209 0.20599 0.20876 0.21225 0.21308 0.21422 0.21586 0.21986 0.22331 0.22471 0.22951 0.23124 0.23416 0.23666 0.24060 0.24167 0.24654 0.24685 0.24906 0.25538 0.25599 0.25772 0.26341 0.26665 0.26723 0.27049 0.27454 0.27537 0.27988 0.28345 0.28453 0.28965 0.29166 0.29582 0.29682 0.30701 0.30858 0.31066 0.31628 0.31920 0.32091 0.32168 0.33016 0.33474 0.34323 0.34808 0.34878 0.35421 0.35779 0.35884 0.36395 0.36436 0.37142 0.37600 0.37998 0.38760 0.38912 0.39417 0.39737 0.40014 0.40139 0.40409 0.40738 0.41249 0.41447 0.42179 0.42520 0.43006 0.43339 0.43517 0.44154 0.44517 0.45115 0.45939 0.46116 0.46771 0.47016 0.47484 0.47849 0.48093 0.48158 0.48414 0.48757 0.49438 0.50295 0.50794 0.51141 0.51589 0.51929 0.52559 0.53468 0.53692 0.54212 0.54406 0.55016 0.55106 0.55553 0.55722 0.56118 0.56514 0.56938 0.57273 0.57813 0.58066 0.58430 0.58671 0.59335 0.59721 0.59802 0.60082 0.60282 0.60842 0.61030 0.61768 0.61901 0.62275 0.62776 0.62996 0.63490 0.64001 0.64226 0.64747 0.65603 0.66120 0.66528 0.67248 0.67929 0.68207 0.68442 0.69003 0.69548 0.69868 0.70299 0.70978 0.71159 0.71403 0.71776 0.72517 0.72867 0.73207 0.73299 0.74228 0.74397 0.75323 0.75943 0.76491 0.77159 0.77285 0.77785 0.78235 0.78581 0.78862 0.79429 0.79634 0.80750 0.80871 0.81753 0.82283 0.83226 0.83684 0.84062 0.84903 0.85590 0.85766 0.87063 0.87743 0.88291 0.88693 0.89691 0.90068 0.90850 0.91175 0.91663 0.91955 0.92603 0.92961 0.93623 0.93934 0.94873 0.96188 0.97456 0.97874 0.98243 0.99221 0.99970 1.00199 1.00631 1.01528 1.01878 1.02612 1.03427 1.04033 1.04092 1.05164 1.05835 1.06405 1.06922 1.07357 1.08021 1.08991 1.09276 1.09777 1.09970 1.10572 1.10871 1.11810 1.12511 1.13093 1.13372 1.13641 1.14569 1.14705 1.14981 1.15222 1.15749 1.16235 1.16557 1.17321 1.17623 1.18001 1.18538 1.18859 1.19222 1.20252 1.20636 1.21206 1.21418 1.22288 1.22705 1.23143 1.23405 1.23671 1.23919 1.24875 1.25037 1.25223 1.26477 1.26670 1.27182 1.28235 1.28385 1.28575 1.29543 1.29965 1.30440 1.30566 1.30922 1.31583 1.31967 1.32777 1.33121 1.33233 1.33899 1.34803 1.35049 1.35904 1.36849 1.37310 1.37746 1.38742 1.38818 1.39195 1.40222 1.40593 1.40776 1.41721 1.42334 1.42712 1.43179 1.43415 1.44392 1.44688 1.44899 1.45915 1.46946 1.47383 1.47875 1.48605 1.49411 1.49725 1.50294 1.51073 1.52240 1.52678 1.53090 1.53659 1.54108 1.55448 1.55819 1.56465 1.56856 1.57464 1.58534 1.59399 1.60096 1.60768 1.61560 1.62143 1.62919 1.63506 1.64218 1.65153 1.65693 1.66725 1.67570 1.68367 1.69752 1.70737 1.71127 1.71449 1.72011 1.73365 1.73946 1.74460 1.74852 1.75746 1.76167 1.77353 1.77667 1.79970 1.80557 1.81601 1.83179 1.84037 1.84539 1.85788 1.85997 1.88112 1.88701 1.88980 1.90661 1.91084 1.92245 1.92593 1.93937 1.94478 1.95120 1.95636 1.97315 1.97675 1.99582 2.00803 2.01594 2.01894 2.03786 2.04072 2.04667 2.05092 2.06758 2.07731 2.08499 2.08961 2.09567 2.10225 2.10738 2.11391 2.11889 2.13347 2.13544 2.14775 2.15332 2.15991 2.17172 2.18153 2.18623 2.20387 2.20587 2.20854 2.21477 2.21826 2.23496 2.24038 2.25658 2.26684 2.26985 2.27990 2.29252 2.30550 2.31014 2.32134 2.32722 2.33282 2.35849 2.36312 2.36756 2.37194 2.37567 2.38842 2.39621 2.40639 2.41912 2.42768 2.43558 2.45114 2.46515 2.47348 2.47994 2.48859 2.51761 2.52329 2.53563 2.55075 2.56595 2.57267 2.58075 2.59279 2.61863 2.63303 2.65973 2.67004 2.68854 2.69360 2.71255 2.72156 2.72885 2.74405 2.75171 2.77378 2.78529 2.79688 2.80207 2.80398 2.82214 2.83057 2.83393 2.84020 2.84539 2.86403 2.87178 2.87424 2.87870 2.88645 2.89220 2.89815 2.90664 2.90972 2.92955 2.93484 2.94331 2.95100 2.95921 2.96296 2.96960 2.97887 2.98747 2.98908 2.99450 3.00182 3.01988 3.02904 3.03988 3.04246 3.05848 3.07519 3.07892 3.09263 3.10118 3.10623 3.11474 3.13117 3.14634 3.15289 3.15828 3.16280 3.17564 3.17999 3.18807 3.19527 3.19774 3.20781 3.21309 3.21780 3.22309 3.23387 3.24172 3.25348 3.25781 3.27135 3.27363 3.28901 3.30038 3.30650 3.30964 3.31488 3.32076 3.32489 3.33074 3.34865 3.35718 3.37173 3.37644 3.38161 3.38885 3.40037 3.40348 3.41731 3.42338 3.42863 3.44103 3.45086 3.46417 3.47261 3.47689 3.48208 3.49922 3.51205 3.51734 3.52141 3.54265 3.55195 3.56520 3.57774 3.58520 3.59758 3.61277 3.62134 3.62634 3.64800 3.64933 3.65969 3.67286 3.67519 3.68631 3.70075 3.70945 3.72159 3.74124 3.74633 3.75030 3.76909 3.79334 3.80153 3.81492 3.82437 3.83205 3.84195 3.86068 3.87545 3.88252 3.89965 3.91137 3.92618 3.93339 3.96760 3.96993 3.98233 3.98471 4.01669 4.02424 4.02571 4.04759 4.05813 4.07011 4.07686 4.09052 4.09250 4.10132 4.11516 4.13566 4.14774 4.16653 4.17352 4.17861 4.18836 4.19022 4.20656 4.22158 4.22809 4.23643 4.24572 4.25094 4.26962 4.27503 4.28768 4.29985 4.32014 4.33016 4.34018 4.34899 4.35689 4.37026 4.37383 4.37896 4.38666 4.39223 4.40525 4.41428 4.42530 4.43410 4.43660 4.45148 4.45934 4.47812 4.48322 4.49719 4.50710 4.51726 4.52922 4.53211 4.54830 4.55409 4.57268 4.57647 4.58377 4.58668 4.60136 4.61459 4.62531 4.64071 4.64782 4.66460 4.67444 4.70385 4.71395 4.72037 4.73855 4.75476 4.77494 4.78008 4.79820 4.81677 4.85684 4.87480 4.88888 4.90136 4.90949 4.92530 4.93654 4.96006 4.97433 5.01098 5.02674 5.07321 5.11253 5.12109 5.14187 5.15178 5.15667 5.19750 5.22988 5.23893 5.25453 5.26431 5.27357 5.28073 5.30855 5.32423 5.33847 5.39492 5.42211 5.43370 5.44500 5.46150 5.49399 5.51655 5.52330 5.54357 5.56156 5.60263 5.60843 5.64958 5.67795 5.70661 5.71663 5.72509 5.76519 5.76956 5.80423 5.81559 5.82329 5.82836 5.84542 5.85286 5.86914 5.88655 5.89034 5.92305 5.94015 5.96921 5.99720 6.00609 6.04071 6.07855 6.12199 6.14427 6.18483 6.20606 6.24887 6.41920 6.47059 6.50808 6.55601 6.57924 6.68107 6.71864 7.09647 7.12113 7.15555 7.18125 7.18887 7.20256 7.21095 7.23762 7.26409 7.26875 7.27237 7.29701 7.31208 7.33896 7.35845 7.37175 7.39036 7.39760 7.40062 7.41594 7.42388 7.44555 7.44973 7.46404 7.47217 7.49144 7.53423 7.56730 7.58735 7.61533 7.62437 7.64333 7.69545 7.72232 7.74108 7.78200 7.81190 7.82483 7.83587 7.84495 7.84976 7.87707 7.90320 7.94478 7.96228 7.96785 7.97801 7.98745 8.01656 8.03793 8.06888 8.13102 8.14995 8.17932 8.24143 8.26004 8.27926 8.28992 8.31087 8.36509 8.39672 8.41940 8.46134 8.47174 8.67360 8.68328 8.69995 8.79828 8.88427 9.35479 10.02699 10.11117 10.19444 10.44596 10.49945 10.53763 10.55451 10.58177 10.67088 10.71107 10.79364 10.91337 10.98484 11.09104 11.28400 11.49015 12.29362 14.52467 14.54747 14.56098 14.60715 14.64297 14.72103 14.93861 14.96713 15.02842 15.29039 24.00594 24.30399 24.40005 24.43625 24.49538 24.51792 24.56892 24.91852 24.94821 24.98642 25.14649 25.33585 25.39421 25.77353 26.03416 26.30229 27.08048 27.28433 28.12367 28.51464 36.18374 36.22287 36.33161 50.36516 50.41590 216.03560 216.14306 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 Cl Cl O O N N N 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 -0.731347 -0.347821 -0.599695 -0.755067 -0.318225 -0.652113 -0.955828 1.211788 0.274643 -0.247452 -0.198578 0.498107 -0.183256 -0.711068 0.874451 -0.245333 -1.078193 -0.640443 0.433119 1.223970 0.501621 0.131486 0.164941 0.177796 0.187104 0.208416 0.140134 0.164977 0.149666 0.208492 0.155923 0.181495 0.167265 0.168443 0.242362 0.198221 -0.00000 -2.2432 2.4226 -1.1591 3.4991 -164.2768 -132.2149 -134.8519 6.6439 -2.0501 -5.9861 -20.4956 11.5663 8.9293 6.6439 -2.0501 -5.9861 -72.3226 28.7744 -1.7982 9.4952 26.1263 -34.1853 -11.4633 5.5412 -1.2193 -8.3526 -7799.2628 -1762.2614 -1246.2386 16.1563 -344.3867 59.3317 -36.1120 46.4816 -21.3999 -1486.8758 -1329.5709 -520.4891 9.9728 -0.5954 37.0208 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-COPERNICIO PAULAPLA 2021-07-25T00:00:00.000 0 Single Point etaconazole_RR CONF15 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1778.0129818 RMSD=6.779e-09 Dipole=-0.4675154,1.1194283,0.6507821 Quadrupole=7.3462842,-14.9708818,7.6245975,-4.6546218,-5.3648678,-1.7536237 PG=C01 [X(C14H15Cl2N3O2)] 0 0.2544683194 0.9798654304 -2.4199956693 0 2.8682929972 4.5111497763 0.6876693845 0 -1.4182198965 -0.6239413899 -0.442939284 0 -0.5020907553 -1.1823494184 1.56373566 0 -0.0072689921 -3.1023153873 -0.4998966923 0 0.155844647 -4.0406263116 0.4723069042 0 -1.3920482949 -4.7156717157 -1.0277186165 0 -0.1876799685 -0.7483189615 0.2471628285 0 -2.488438099 -0.5672789024 0.5328178527 0 -1.9169677165 -1.4415568083 1.6416656121 0 0.6743001294 -1.8219735467 -0.4510222001 0 0.578963831 0.5813943917 0.3146668998 0 -2.8022575359 0.8637833214 0.9614586418 0 -3.1430479784 1.7785170789 -0.2141488628 0 0.813278401 1.4003520706 -0.7975453669 0 1.0950998856 1.0099711189 1.5419793805 0 1.5082393862 2.6033510441 -0.6931167171 0 1.7969624034 2.2021341412 1.6770266737 0 -0.9374923121 -3.5213238292 -1.3780829045 0 1.990369443 2.9899315161 0.5497993218 0 -0.6914095399 -4.9868649098 0.1091310029 0 -3.3547272639 -1.0256548259 0.051849789 0 -2.2562167915 -1.1623559501 2.6395712805 0 -2.1098920599 -2.5037646584 1.4658700406 0 1.6011200275 -1.9499167021 0.105584714 0 0.9076001368 -1.5147792422 -1.468475349 0 -3.6452246603 0.8137535266 1.6600250396 0 -1.950867647 1.2666087593 1.5201152089 0 -3.3863358611 2.7862133091 0.134402901 0 -2.3022214207 1.8554607725 -0.9076607182 0 -4.0048454038 1.3988887729 -0.7734201025 0 0.9313689262 0.3932392602 2.4149383075 0 1.6657981587 3.221327299 -1.5665607539 0 2.1805111216 2.5093712491 2.6414178795 0 -1.2389515127 -2.9354031933 -2.2315993648 0 -0.8034651402 -5.8993893077 0.6748147127