Gaussian 16 GINC-CIBELES2-216 APULGAR Optimization sedaxane_cis CONF2 octanol EM64L-G16RevC.01 4-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 87 87 642 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C18H19F2N3O)] C1[X(C18H19F2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1057,1.9005,-.8553;.9776,.2977,-2.357;.71,-2.6309,1.0189;-.3178,-.7697,.1164;4.2945,-.7101,.3463;3.9158,.2102,-.567;-1.7008,2.2881,-.1399;-1.7903,2.181,1.3511;-2.0851,1.1027,-1.0271;-2.9291,2.3574,-1.0063;-1.2478,3.291,2.2201;-.522,1.9679,2.146;-2.5909,-.1758,-.43;-1.6928,-1.1067,.1483;-3.9547,-.4845,-.4381;-2.1875,-2.2949,.7125;-4.4482,-1.6671,.1135;-3.5557,-2.5671,.6914;.7698,-1.5148,.486;2.1001,-.9178,.2213;2.5906,.093,-.6485;3.2482,-1.4069,.8329;1.8709,.9982,-1.5811;5.6985,-.8553,.7096;-.8412,2.8546,-.487;-2.6769,1.6692,1.718;-1.4456,.9697,-1.8993;-3.8931,2.3092,-.5075;-2.9125,2.9981,-1.8833;-1.7821,3.5367,3.134;-.7953,4.1457,1.7232;.4115,1.9338,1.5903;-.5578,1.3058,3.0065;-4.642,.2201,-.8953;-1.502,-2.9936,1.164;-5.5133,-1.8783,.0894;-.1292,.1722,-.2021;-3.9157,-3.4919,1.1336;3.3677,-2.1924,1.5638;2.5463,1.5638,-2.2274;6.2812,-.2053,.0582;5.8495,-.5626,1.7516;6.0115,-1.8925,.571; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4227879/Gau-26749.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4227879/" oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_cis/octano chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_cis/octanol/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,71=1,72=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 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=2,14=-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 sedaxane_cis CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 20 21 22 23 24 24 24 23 23 19 14 19 37 6 22 24 21 8 9 10 25 11 12 26 10 13 27 28 29 12 30 31 32 33 14 15 16 17 34 18 35 18 36 38 20 21 22 23 39 40 41 42 43 1.3879 1.375 1.2382 1.416 1.3692 1.012 1.3507 1.3479 1.4575 1.3329 1.4975 1.5297 1.5048 1.0864 1.5105 1.512 1.0875 1.5123 1.499 1.0897 1.0865 1.0862 1.5109 1.0867 1.0873 1.0869 1.0863 1.4169 1.3984 1.4053 1.3952 1.0853 1.3952 1.0779 1.393 1.0861 1.0865 1.482 1.4209 1.3897 1.4856 1.0796 1.0925 1.0892 1.0929 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 14 14 19 6 6 22 5 8 8 8 9 10 7 7 7 11 12 7 7 10 10 13 7 7 9 9 28 8 8 12 12 30 8 8 11 11 32 9 9 14 4 4 13 13 13 17 14 14 18 15 15 18 16 16 17 3 3 4 19 19 21 6 6 20 5 5 20 1 1 1 2 2 21 5 5 5 41 41 42 4 4 4 5 5 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 19 37 37 22 24 24 21 9 10 25 25 25 11 12 26 26 26 13 27 13 27 27 28 29 28 29 29 30 31 30 31 31 32 33 32 33 33 14 15 15 13 16 16 17 34 34 18 35 35 18 36 36 17 38 38 4 20 20 21 22 22 20 23 23 20 39 39 2 21 40 21 40 40 41 42 43 42 43 43 129.4752 114.1746 116.3218 112.2527 120.4267 127.3191 105.0789 120.4672 121.8539 113.7497 114.6782 115.968 119.9198 118.904 114.7307 116.3944 116.1173 120.975 114.2928 120.9172 116.0912 114.3791 117.2462 118.6536 117.692 118.016 114.235 118.2543 117.6571 118.3879 117.7759 114.2794 117.134 118.337 117.719 118.6179 114.4723 120.6024 121.0021 118.3938 116.7395 123.5085 119.7519 121.9944 118.4738 119.5305 120.2713 119.4922 120.2363 119.0141 120.1934 120.7925 120.5677 118.9983 120.4339 124.6344 118.9014 116.464 134.8924 121.4148 103.5678 111.611 117.8034 130.584 107.4863 122.3172 130.1962 105.5503 109.5655 108.2815 111.0079 109.3625 112.784 107.869 110.1227 109.8167 109.6627 109.7275 109.6186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 19 19 37 37 14 14 37 37 22 24 6 6 24 24 6 6 6 22 22 22 5 5 9 9 9 10 10 10 25 25 25 8 8 25 25 8 8 25 25 7 7 26 26 7 7 26 26 13 13 27 27 7 7 10 10 27 27 30 30 31 31 9 9 15 15 9 9 14 14 4 4 13 13 13 13 34 34 14 14 35 35 15 15 36 36 3 3 4 4 19 19 22 22 19 19 21 21 6 6 6 20 20 20 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 14 14 14 14 19 19 19 19 6 6 22 22 22 22 24 24 24 24 24 24 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 13 16 13 16 3 20 3 20 21 21 20 39 20 39 41 42 43 41 42 43 20 23 11 12 26 11 12 26 11 12 26 13 27 13 27 28 29 28 29 30 31 30 31 32 33 32 33 28 29 28 29 14 15 14 15 14 15 32 33 32 33 4 16 4 16 17 34 17 34 18 35 18 35 18 36 18 36 17 38 17 38 16 38 16 38 21 22 21 22 6 23 6 23 5 39 5 39 1 2 40 1 2 40 -173.6742 6.214 8.3652 -171.7466 -5.3261 174.8471 172.598 -7.2288 0.4361 -179.1534 -0.6127 179.2113 178.9423 -1.2337 -5.8451 113.8012 -125.3933 174.6326 -65.7211 55.0844 -0.0905 179.497 172.3816 102.3507 -41.5437 -116.4057 173.5634 29.6689 30.3761 -39.6548 176.4507 1.5582 -141.4895 143.2357 0.1879 -1.0345 142.8206 -147.1344 -3.2794 143.5859 -0.3789 -1.948 -145.9128 1.9169 -141.7149 145.3263 1.6945 2.5561 -140.9927 148.5535 5.0048 -78.3628 102.1187 -148.8081 31.6734 64.6555 -114.8629 -145.026 0.0357 -0.6458 144.416 -0.6107 179.4966 178.92 -0.9726 -179.9002 0.5236 0.571 -179.0052 -179.156 0.9912 0.729 -179.1238 0.0921 -179.8763 179.664 -0.3045 -0.054 -179.9955 179.7977 -0.1438 -0.3578 179.5828 179.6105 -0.4489 159.3233 -15.8753 -20.8394 163.9619 -176.0466 4.4339 -0.2607 -179.7802 177.0095 -2.7958 0.5067 -179.2986 -111.3038 132.5122 9.3843 68.1911 -47.9928 -171.1207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 666 A 642 A 1016 666 2136.7921361301 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 642 RedAO= T EigKep= 1.14D-06 NBF= 642 NBsUse= 639 1.00D-06 EigRej= 5.45D-07 NBFU= 639 Berny optimization. local minimum Step number 39 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00327 0.00460 0.00628 0.01103 0.01178 0.01320 0.01574 0.01655 0.01756 0.01804 0.01913 0.01937 0.02063 0.02106 0.02131 0.02152 0.02168 0.02183 0.02188 0.02259 0.02361 0.02404 0.02778 0.03004 0.03046 0.03151 0.03299 0.03463 0.03693 0.03892 0.04079 0.04476 0.05163 0.05645 0.07601 0.07672 0.07859 0.08076 0.09796 0.10001 0.10382 0.10457 0.10525 0.10882 0.11481 0.14868 0.15684 0.15805 0.15930 0.15952 0.15998 0.16009 0.16043 0.16101 0.16177 0.16219 0.16379 0.16842 0.17064 0.18092 0.19286 0.21978 0.22386 0.22747 0.23533 0.23850 0.24070 0.24415 0.24836 0.24997 0.25372 0.25728 0.26139 0.26800 0.27529 0.28168 0.29335 0.30939 0.31203 0.32370 0.33044 0.34103 0.34452 0.34535 0.34631 0.34820 0.34837 0.34995 0.35110 0.35141 0.35204 0.35212 0.35235 0.35249 0.35260 0.35279 0.35335 0.35418 0.35767 0.35947 0.36420 0.37062 0.37590 0.38107 0.39777 0.41865 0.43597 0.45031 0.45555 0.45864 0.45939 0.46661 0.46961 0.47972 0.50744 0.52028 0.52403 0.54448 0.57344 0.61584 0.74260 0.88802 -8.88744054e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.63473 2.60781 2.33118 2.67379 2.57891 1.90935 2.54200 2.54427 2.75418 2.51768 2.82834 2.88190 2.85229 2.05345 2.85566 2.85126 2.05113 2.85312 2.82902 2.05606 2.05002 2.04863 2.85784 2.04941 2.05071 2.04947 2.04867 2.66727 2.63969 2.64354 2.63404 2.04894 2.63121 2.04144 2.63320 2.04926 2.04940 2.79802 2.68593 2.62316 2.80842 2.03711 2.05795 2.06056 2.06156 2.05717 2.21121 2.00690 2.03054 1.95855 2.09495 2.22966 1.83957 2.11265 2.10015 1.99005 2.00622 2.03080 2.09100 2.09171 2.00102 2.02294 2.02190 2.12339 1.99530 2.12365 2.01187 1.98697 2.03654 2.07721 2.04673 2.06219 2.00054 2.06333 2.05071 2.06558 2.05293 1.99981 2.04766 2.06382 2.05270 2.07097 1.99718 2.10106 2.11847 2.06349 2.06009 2.12078 2.10195 2.12167 2.07116 2.09035 2.09507 2.08999 2.09813 2.08535 2.09585 2.10198 2.09875 2.08345 2.10097 2.15802 2.09865 2.02640 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-0.00000 0.00006 0.00002 -0.00002 -0.00005 -0.00009 0.00025 0.00026 0.00027 0.00033 0.00033 0.00034 -0.00001 0.00001 0.00006 0.00006 0.00006 0.00006 0.00006 0.00007 0.00006 0.00006 0.00007 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00003 0.00004 0.00003 0.00004 0.00004 0.00004 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00007 0.00004 0.00012 0.00009 0.00005 0.00002 -0.00001 -0.00008 -0.00003 -0.00002 0.00002 -0.00012 -0.00012 -0.00011 -0.00008 -0.00008 -0.00007 2.63472 2.60781 2.33118 2.67378 2.57891 1.90935 2.54201 2.54427 2.75419 2.51768 2.82834 2.88190 2.85229 2.05345 2.85566 2.85125 2.05113 2.85312 2.82902 2.05606 2.05002 2.04863 2.85784 2.04941 2.05071 2.04947 2.04867 2.66727 2.63969 2.64354 2.63404 2.04894 2.63121 2.04144 2.63320 2.04926 2.04940 2.79802 2.68593 2.62317 2.80842 2.03711 2.05795 2.06056 2.06157 2.05717 2.21122 2.00691 2.03053 1.95854 2.09495 2.22967 1.83958 2.11266 2.10015 1.99005 2.00622 2.03080 2.09100 2.09171 2.00102 2.02294 2.02190 2.12339 1.99530 2.12365 2.01187 1.98697 2.03655 2.07721 2.04672 2.06219 2.00055 2.06333 2.05071 2.06558 2.05292 1.99981 2.04765 2.06382 2.05270 2.07098 1.99718 2.10107 2.11847 2.06349 2.06009 2.12078 2.10194 2.12167 2.07116 2.09035 2.09507 2.08999 2.09812 2.08534 2.09585 2.10198 2.09876 2.08344 2.10097 2.15803 2.09866 2.02640 2.33924 2.13518 1.80871 1.94191 2.04412 2.29670 1.87599 2.13312 2.27402 1.83428 1.93313 1.88197 1.94318 1.89813 1.96733 1.90978 1.91435 1.89273 1.91602 1.91511 1.91567 2.53765 -0.63308 -0.31239 2.80007 0.03486 -3.09111 2.88147 -0.24450 0.00977 -3.12523 -0.01008 -3.14122 3.12430 -0.00684 -0.98401 1.11877 -3.07254 2.16530 -2.01511 0.07677 -0.00567 -3.11861 -3.11752 1.93501 -0.59079 -1.88365 -3.11430 0.64308 0.65534 -0.57532 -3.10112 -0.02456 -2.52257 2.48035 -0.01765 -0.04679 2.47163 -2.57240 -0.05399 2.48602 -0.03155 -0.03334 -2.55091 0.02836 -2.47984 2.54714 0.03895 0.06703 -2.44366 2.59332 0.08263 -1.25868 1.90257 -2.50680 0.65444 1.24211 -1.87983 -2.52758 0.00071 -0.00263 2.52566 -0.00354 -3.11633 3.11901 0.00622 3.12816 -0.01819 0.00581 -3.14054 -3.12553 0.01458 -0.01376 3.12635 -0.01025 3.13621 3.13615 -0.00057 0.00930 -3.13850 -3.13080 0.00458 0.00257 -3.13275 3.13928 0.00396 2.76739 -0.36122 -0.38926 2.76532 -3.13043 -0.02294 -0.00013 3.10737 3.13792 -0.01526 0.00593 3.13593 -2.06182 2.18706 0.04847 1.11547 -0.91884 -3.05742 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000854 0.000132 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.258484e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 20 21 22 23 24 24 24 23 23 19 14 19 37 6 22 24 21 8 9 10 25 11 12 26 10 13 27 28 29 12 30 31 32 33 14 15 16 17 34 18 35 18 36 38 20 21 22 23 39 40 41 42 43 1.3942 1.38 1.2336 1.4149 1.3647 1.0104 1.3452 1.3464 1.4575 1.3323 1.4967 1.525 1.5094 1.0866 1.5112 1.5088 1.0854 1.5098 1.4971 1.088 1.0848 1.0841 1.5123 1.0845 1.0852 1.0845 1.0841 1.4115 1.3969 1.3989 1.3939 1.0843 1.3924 1.0803 1.3934 1.0844 1.0845 1.4806 1.4213 1.3881 1.4862 1.078 1.089 1.0904 1.0909 1.0886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 14 14 19 6 6 22 5 8 8 8 9 10 7 7 7 11 12 7 7 10 10 13 7 7 9 9 28 8 8 12 12 30 8 8 11 11 32 9 9 14 4 4 13 13 13 17 14 14 18 15 15 18 16 16 17 3 3 4 19 19 21 6 6 20 5 5 20 1 1 1 2 2 21 5 5 5 41 41 42 4 4 4 5 5 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 19 37 37 22 24 24 21 9 10 25 25 25 11 12 26 26 26 13 27 13 27 27 28 29 28 29 29 30 31 30 31 31 32 33 32 33 33 14 15 15 13 16 16 17 34 34 18 35 35 18 36 36 17 38 38 4 20 20 21 22 22 20 23 23 20 39 39 2 21 40 21 40 40 41 42 43 42 43 43 126.693 114.9871 116.3413 112.2168 120.0319 127.7501 105.3994 121.0461 120.3299 114.0216 114.9481 116.3562 119.8055 119.846 114.6498 115.906 115.8466 121.661 114.3225 121.6764 115.2716 113.8451 116.6854 119.0154 117.269 118.1546 114.6227 118.2198 117.4973 118.3489 117.6241 114.5806 117.3221 118.2482 117.611 118.6581 114.43 120.382 121.3795 118.2293 118.0343 121.5118 120.4327 121.5625 118.6689 119.768 120.0387 119.7475 120.2138 119.4815 120.0835 120.4344 120.2498 119.3726 120.3767 123.6455 120.244 116.1044 134.0294 122.3364 103.6313 111.2637 117.1192 131.5911 107.4857 122.219 130.292 105.0966 110.7599 107.8289 111.3362 108.7552 112.7196 109.423 109.6838 108.4456 109.7797 109.7284 109.7594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 19 19 37 37 14 14 37 37 22 24 6 6 24 24 6 6 6 22 22 22 5 5 9 9 9 10 10 10 25 25 25 8 8 25 25 8 8 25 25 7 7 26 26 7 7 26 26 13 13 27 27 7 7 10 10 27 27 30 30 31 31 9 9 15 15 9 9 14 14 4 4 13 13 13 13 34 34 14 14 35 35 15 15 36 36 3 3 4 4 19 19 22 22 19 19 21 21 6 6 6 20 20 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 14 14 14 14 19 19 19 19 6 6 22 22 22 22 24 24 24 24 24 24 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 13 16 13 16 3 20 3 20 21 21 20 39 20 39 41 42 43 41 42 43 20 23 11 12 26 11 12 26 11 12 26 13 27 13 27 28 29 28 29 30 31 30 31 32 33 32 33 28 29 28 29 14 15 14 15 14 15 32 33 32 33 4 16 4 16 17 34 17 34 18 35 18 35 18 36 18 36 17 38 17 38 16 38 16 38 21 22 21 22 6 23 6 23 5 39 5 39 1 2 40 1 2 145.3953 -36.2727 -17.8987 160.4334 1.9995 -177.1032 165.097 -14.0057 0.56 -179.0662 -0.5782 -179.9773 179.0125 -0.3867 -56.3938 64.0859 -176.0586 124.0439 -115.4764 4.3791 -0.3239 -178.6841 -178.624 110.8647 -33.8535 -107.9289 -178.4401 36.8416 37.5446 -32.9666 -177.6848 -1.4077 -144.5325 142.1134 -1.0114 -2.6796 141.6146 -147.3868 -3.0926 142.4385 -1.8074 -1.9098 -146.1558 1.6249 -142.0842 145.9408 2.2317 3.8399 -140.0121 148.5865 4.7345 -72.1188 109.0069 -143.6309 37.4948 71.1656 -107.7087 -144.8195 0.0404 -0.1503 144.7097 -0.2027 -178.5535 178.7065 0.3557 179.2311 -1.0416 0.3332 -179.9394 -179.0806 0.8344 -0.7881 179.1269 -0.5871 179.6916 179.6885 -0.0328 0.5331 -179.8231 -179.3815 0.2623 0.1467 -179.4934 179.8671 0.2269 158.5594 -20.7009 -22.3053 158.4344 -179.3656 -1.3171 -0.0087 178.0398 179.7937 -0.8727 0.3409 179.6745 -118.1268 125.3159 2.7836 63.9165 -52.6408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0482978108 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.200073 0.000000 4.919551 4.477141 0.000000 3.178135 2.989220 2.309717 0.000000 4.292639 4.396021 4.121887 4.618397 0.000000 3.291918 3.441604 4.567709 4.398997 1.350741 0.000000 2.922085 4.006371 5.599177 3.365765 6.720738 6.003867 0.000000 3.651593 4.995834 5.432896 3.521283 6.811241 6.334347 1.497485 0.000000 3.293508 3.434613 5.092953 2.817229 6.772808 6.084326 1.529733 2.627846 0.000000 4.063493 4.618355 6.498269 4.225896 7.963643 7.187294 1.504838 2.624036 1.512308 0.000000 4.114726 5.904428 6.351734 4.666867 7.087796 6.627453 2.603939 1.510492 4.004276 3.756155 0.000000 3.414916 5.031431 4.892553 3.414007 5.797294 5.490385 2.591775 1.511982 3.641522 3.985425 1.510918 0.000000 4.261068 4.083079 4.361476 2.412066 6.949530 6.519580 2.635786 3.060707 1.498992 2.619837 4.565729 3.938530 0.000000 4.228709 3.921726 2.975677 1.416039 6.003663 5.805404 3.407008 3.502190 2.533151 3.855040 4.881623 3.849046 1.416853 0.000000 5.609838 5.349975 5.337565 3.689973 8.289470 7.902208 3.585571 3.871735 2.522248 3.074192 5.352310 4.947267 1.398369 2.418104 0.000000 5.559205 5.114858 2.933001 2.485431 6.682960 6.720399 4.686952 4.538670 3.818461 5.014791 5.861601 4.795928 2.441037 1.405340 2.779309 0.000000 6.671814 6.277261 5.325056 4.226797 8.798020 8.599146 4.822529 4.837815 3.815453 4.445027 6.266080 5.723694 2.443219 2.812072 1.395170 2.421527 0.000000 6.639333 6.168570 4.278785 3.747710 8.074234 8.069782 5.263547 5.108472 4.310881 5.246453 6.479261 5.646795 2.811908 2.428639 2.402554 1.395184 1.393013 0.000000 3.684564 3.378037 1.238183 1.369190 3.618066 3.739266 4.577941 4.578412 4.158266 5.559051 5.493065 4.068629 3.731767 2.518937 4.923070 3.066854 5.233538 4.456424 0.000000 3.176567 3.063520 2.345842 2.424739 2.207704 2.278322 4.985494 5.100490 4.812156 6.125973 5.737444 4.348265 4.793760 3.798325 6.106036 4.530065 6.591974 5.910139 1.481961 0.000000 2.348272 2.358455 3.706243 3.128614 2.130246 1.332924 4.846941 5.248891 4.798376 5.976851 5.761057 4.583967 5.193010 4.519022 6.574097 5.512245 7.295464 6.829988 2.680955 1.420903 0.000000 4.287016 4.270407 2.824006 3.692659 1.347943 2.240634 6.252310 6.207136 6.180716 7.464041 6.648976 5.227605 6.099595 4.997227 7.372120 5.509090 7.734364 6.903589 2.504877 1.389702 2.208329 0.000000 1.387941 1.375023 4.612806 3.286013 3.536499 2.414737 4.061773 4.837540 3.995961 5.021793 5.425204 4.534054 4.755103 4.485721 6.119088 5.707585 7.064549 6.879287 3.435236 2.640547 1.485596 3.675420 0.000000 5.580007 5.746309 5.304082 6.046103 1.457526 2.437819 8.084045 8.106398 8.211814 9.364942 8.229526 6.980556 8.394888 7.416861 9.728284 8.016358 10.196618 9.411250 4.977666 3.631908 3.521792 2.514657 4.830440 0.000000 2.199245 3.652774 5.896139 3.711299 6.306877 5.443244 1.086404 2.175582 2.215428 2.208285 2.772042 2.796566 3.499726 4.101311 4.565719 5.456102 5.815290 6.176757 4.757519 4.835747 4.407923 6.051918 3.463959 7.613355 0.000000 4.580803 5.642892 5.518222 3.752152 7.492847 7.128434 2.188050 1.087457 2.864783 2.821223 2.219138 2.217262 2.832954 3.337395 3.304495 4.118846 4.104073 4.446651 4.851358 5.634977 5.985939 6.734451 5.658383 8.805555 3.104349 0.000000 2.909562 2.555953 5.111437 2.891496 6.388484 5.576428 2.213366 3.485890 1.089670 2.219001 4.732586 4.267818 2.186963 2.926654 3.247437 4.246182 4.474432 4.865573 4.095193 4.542229 4.315506 5.928289 3.331858 7.821445 2.431629 3.884670 0.000000 5.027586 5.584863 6.922609 4.759350 8.768202 8.086346 2.223059 2.809338 2.234871 1.086475 3.924458 4.303734 2.806596 4.115754 2.795159 5.059146 4.062606 5.032803 6.111674 6.845690 6.853434 8.161122 6.007955 10.173217 3.100336 2.615618 3.117990 0.000000 4.290449 4.759131 7.295920 4.992751 8.406080 7.492070 2.238756 3.519705 2.238340 1.086222 4.437933 4.797021 3.505582 4.739636 3.911914 5.939672 5.301887 6.165562 6.288022 6.700010 6.344132 8.045844 5.193456 9.783720 2.502119 3.845901 2.503272 1.824600 0.000000 5.189483 6.946752 6.980179 5.458436 7.920263 7.565008 3.504779 2.239757 4.830187 4.455194 1.086681 2.241647 5.209502 5.521174 5.800800 6.327366 6.581160 6.809436 6.248318 6.587706 6.729523 7.418748 6.482296 9.007024 3.802850 2.508609 5.660088 4.384441 5.171173 0.000000 3.912008 5.882037 6.977425 5.193378 7.168050 6.552014 2.782362 2.233521 4.299723 3.898950 1.087331 2.235255 5.151318 5.556421 6.007605 6.666460 7.051556 7.331212 6.001841 6.023211 5.789144 6.926369 5.285278 8.258805 2.560063 3.110226 4.861326 4.236161 4.336631 1.826161 0.000000 2.542395 4.310250 4.610010 3.164378 4.859547 4.461541 2.753282 2.228555 3.711393 4.252275 2.234268 1.086905 4.188864 3.968932 5.387606 5.040628 6.226177 6.066765 3.638826 3.585747 3.626205 4.447588 3.614272 6.042131 2.594631 3.102370 4.068862 4.803250 4.924174 3.124727 2.523212 0.000000 4.246716 5.669332 4.588667 3.566256 5.889431 5.829624 3.488697 2.241770 4.317895 4.778308 2.243962 1.086350 4.258953 3.908744 5.158431 4.569911 5.687174 5.417311 4.008961 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2.110641 2.811878 3.147107 1.010383 4.500433 4.039716 2.784827 3.260456 2.401068 3.755713 4.429751 3.349167 2.548503 2.056844 3.928263 3.307417 4.710484 4.458791 2.026561 2.515027 2.765647 3.830154 2.664037 5.930000 2.910486 3.662012 2.313523 4.457759 4.398290 5.323873 4.801799 3.007711 3.765266 4.621988 3.651800 5.775234 0.000000 7.359647 6.921238 4.691736 4.595683 8.679215 8.721537 6.338202 6.124946 5.392260 6.329536 7.459718 6.700737 3.895388 3.396636 3.394643 2.143862 2.155486 1.084496 5.098668 6.553465 7.507360 7.485530 7.606918 9.991377 7.240476 5.358310 5.904457 6.069953 7.236189 7.679248 8.347648 7.194458 6.393347 4.291941 2.467966 2.491159 5.406418 0.000000 5.300488 5.247754 2.822578 4.197082 2.126595 3.249242 6.061795 5.394636 6.521067 7.475048 5.544149 4.118545 6.367413 5.308459 7.543766 5.701061 7.826569 6.997554 2.909036 2.241497 3.273070 1.077992 4.726978 2.823648 6.000854 5.752738 6.738993 7.916622 8.248800 6.010807 6.056083 3.707455 3.597341 8.403668 5.216673 8.849132 4.524894 7.507228 0.000000 2.014852 2.014137 5.617525 4.380268 3.832014 2.521160 5.618576 6.323008 5.499644 6.589153 6.953052 5.913392 6.080645 5.607601 7.398423 6.605921 8.187847 7.834888 4.476339 3.520094 2.155173 4.314129 1.089020 4.904106 5.005294 7.061774 4.794792 7.563150 6.738858 7.980108 6.860213 4.977823 6.413250 7.951200 6.588305 9.222370 3.704458 8.656391 5.391046 0.000000 6.057529 5.801209 5.981286 6.607643 2.090475 2.702689 8.230277 8.011004 8.696591 9.660571 7.985585 6.743191 8.926162 7.979331 10.260977 8.575207 10.734298 9.960802 5.590125 4.205234 3.891286 3.226293 5.036697 1.090400 7.732124 8.675342 8.518211 10.379949 10.141620 8.652181 8.067449 5.884474 6.636377 11.038435 8.083321 11.808857 6.510714 10.528381 3.595865 4.962778 0.000000 5.753782 6.151874 6.035583 6.457247 2.094135 2.757989 7.382564 7.090275 8.126794 8.858097 6.792854 5.752489 8.556802 7.809312 9.907967 8.593148 10.537807 9.937719 5.550797 4.181199 3.911666 3.185479 5.088626 1.090932 6.795625 7.864993 8.045685 9.559896 9.294779 7.432235 6.740496 4.869983 5.767019 10.575374 8.279792 11.604601 6.233734 10.617181 3.523595 5.067525 1.784434 0.000000 6.392682 6.387586 5.260700 6.294944 2.076832 3.308849 7.769974 7.241379 8.399946 9.256287 7.055263 5.833901 8.524000 7.562966 9.795549 8.083349 10.204057 9.418112 5.125639 3.954726 4.198812 2.627579 5.604020 1.088605 7.410230 7.815100 8.447431 9.831102 9.864510 7.550529 7.267971 5.160088 5.523361 10.586859 7.591490 11.249263 6.354093 9.949932 2.489309 5.826429 1.781969 1.782744 0.000000 C18H19F2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0385,.1755,2.4535;-1.5347,-1.9616,2.26;-.4392,-1.377,-2.1019;.3844,-.833,-.0342;-4.0772,.056,-.6643;-3.8621,-.0715,.6574;1.598,2.1097,.7766;1.456,2.3223,-.6981;2.2249,.8346,1.3306;2.9605,2.1498,1.4247;.859,3.6098,-1.2174;.0856,2.315,-1.3294;2.6939,-.2658,.4304;1.7612,-1.0842,-.2422;4.054,-.5276,.2496;2.198,-2.1319,-1.0599;4.4946,-1.5613,-.5753;3.5607,-2.3633,-1.228;-.6171,-.9702,-.951;-1.9718,-.5785,-.4995;-2.5902,-.4508,.7738;-2.9829,-.243,-1.3894;-2.0804,-.6991,2.1475;-5.3817,.4845,-1.153;.7733,2.5069,1.3622;2.2547,1.8949,-1.2961;1.7802,.4836,2.2595;3.8098,2.2926,.7651;3.0649,2.6087,2.4013;1.2758,4.0405,-2.1212;.5208,4.3362,-.4855;-.7652,2.1791,-.6706;-.0268,1.8594,-2.3066;4.7767,.0961,.7637;1.4743,-2.7602,-1.5584;5.5566,-1.7402,-.7023;.1702,-.2813,.7846;3.8873,-3.1766,-1.8667;-2.976,-.1943,-2.4663;-2.8495,-.5809,2.9094;-6.15,-.1914,-.7763;-5.5856,1.501,-.8135;-5.3684,.4557,-2.2412; 0.3604554 0.1697650 0.1589963 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= 664 664 664 664 664 MxSgAt= 43 MxSgA2= 43. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 642 RedAO= T EigKep= 1.46D-06 NBF= 642 NBsUse= 639 1.00D-06 EigRej= 7.04D-07 NBFU= 639 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= 664 664 664 664 664 MxSgAt= 43 MxSgA2= 43. 1 -1.79070506e+00 1.11570844e+00 -3.11489327e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001232532 0.001367642 -0.001636577 -0.001427581 -0.000122652 -0.003593590 -0.003872381 0.004657516 -0.002651459 0.001506905 -0.004167372 0.002893229 -0.001721613 0.000735838 -0.000902195 -0.002789629 -0.002929887 0.002405249 0.000970688 0.001378584 0.000196317 -0.001185129 -0.000788200 -0.000610699 -0.000715656 0.000261355 -0.000581996 -0.001440908 0.000665404 -0.000059663 -0.000473080 0.002017000 0.000630187 0.001147871 -0.001426105 0.000465686 -0.001479538 -0.000276746 -0.000367435 -0.000645845 -0.000482490 0.000040643 0.000664832 0.000406295 -0.000157731 0.001545710 0.002236467 -0.001209246 0.001190236 0.000082571 0.000034133 0.000461763 -0.000059345 0.000269049 -0.001792992 -0.000943181 0.000660125 0.002003501 -0.001116098 0.000790949 0.000577510 0.000236005 -0.000242192 0.001489928 0.001602750 -0.001288487 0.008720760 0.000212302 0.001027453 0.002028667 -0.000404137 0.000704842 -0.002987922 -0.000920181 0.000831690 0.001220887 0.000774971 0.000004990 -0.001945956 0.000213831 0.001050386 0.001228803 -0.000167423 -0.000476578 0.000247762 -0.000836745 0.001053280 0.000636466 -0.000605449 -0.001107557 -0.000531872 -0.001290135 0.000345879 -0.001680624 0.000404531 0.001110738 -0.000261995 0.000990461 -0.001004035 0.000534971 -0.000731749 0.000590181 0.000182798 -0.000431200 0.000171496 0.001262174 0.000131247 0.000065726 -0.001251004 -0.001930136 0.001461657 0.000404649 0.001054917 -0.000533888 0.000256190 0.000906850 -0.000682341 -0.002176979 -0.000870891 0.000698263 -0.000287854 -0.000743212 0.000610596 -0.000378302 -0.000020038 -0.001012449 -0.000468741 0.000926837 0.000005371 0.008720760 0.001534621 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1136.84780137778 -1136.84780166636 -0.000000288589 -1136.84780166867 -0.000000002306 -1136.84780166951 -0.000000000834 -1136.84780166952 -0.000000000019 -1136.84780166956 -0.000000000040 -1136.84780166969 -0.000000000122 -1136.84780167 7 1.132201488169e+03 -6.921011604310e+03 2.519666781837e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830250086 LenY= 2829805864 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) PT218647.200S Tue Oct 4 15:06:12 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.075035 -0.102120 -0.416672 0.045635 0.154500 -0.225616 0.163603 -0.120064 -0.994618 -0.684337 -0.363974 -0.420483 1.038692 0.404173 -0.289548 -0.093052 -0.480842 -0.467397 0.004491 0.381948 -0.405668 0.057386 -0.306276 -0.322194 0.177737 0.170898 0.224635 0.158251 0.167044 0.163012 0.161815 0.178043 0.172736 0.155630 0.174893 0.155354 0.270013 0.157947 0.182825 0.254313 0.200163 0.197963 0.194194 -0.00000 -24.70304 -24.70057 -19.10338 -14.41623 -14.35752 -14.35428 -10.35108 -10.29597 -10.22747 -10.22643 -10.22151 -10.21225 -10.19815 -10.18675 -10.18018 -10.17838 -10.17351 -10.17319 -10.17290 -10.17279 -10.17090 -10.16678 -10.16342 -10.16217 -1.26620 -1.20927 -1.08133 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1.67869 1.69280 1.70695 1.71858 1.72514 1.73428 1.73670 1.74436 1.75978 1.76338 1.76688 1.77349 1.78661 1.78924 1.80062 1.80501 1.81928 1.82711 1.83033 1.84448 1.84494 1.85908 1.86492 1.87274 1.88230 1.89148 1.90199 1.90819 1.91624 1.92240 1.92949 1.93804 1.93862 1.94803 1.95423 1.96526 1.97140 1.97679 1.99279 1.99593 2.01520 2.02129 2.03476 2.04351 2.04620 2.05605 2.06919 2.07401 2.08130 2.08361 2.08842 2.09150 2.10386 2.12680 2.13940 2.14785 2.16988 2.17799 2.17890 2.19059 2.21030 2.22112 2.23010 2.23097 2.23844 2.25537 2.27158 2.28869 2.30283 2.32393 2.33984 2.34820 2.37016 2.38130 2.39260 2.39605 2.40277 2.42404 2.43031 2.44656 2.45361 2.46772 2.46903 2.48055 2.48553 2.49988 2.50722 2.51162 2.52936 2.53853 2.57162 2.58507 2.59382 2.60376 2.61192 2.63502 2.64349 2.64934 2.66810 2.67384 2.68091 2.68886 2.70927 2.71881 2.72123 2.72982 2.73274 2.75323 2.75962 2.76574 2.77600 2.78457 2.78936 2.79676 2.80164 2.81569 2.82330 2.83336 2.84413 2.85344 2.86353 2.86749 2.87372 2.88382 2.89372 2.90388 2.91623 2.91876 2.93238 2.94061 2.94797 2.94877 2.96740 2.96886 2.98099 2.98861 2.99434 3.00721 3.02910 3.03687 3.04603 3.04930 3.06092 3.08433 3.10995 3.13169 3.15743 3.17351 3.18644 3.20485 3.21998 3.24887 3.27499 3.31285 3.33014 3.35697 3.37312 3.39292 3.39949 3.43156 3.43790 3.47105 3.50496 3.51104 3.54960 3.56692 3.57845 3.59448 3.61613 3.63084 3.63740 3.68356 3.68872 3.72565 3.73243 3.76040 3.77256 3.78395 3.79872 3.82180 3.83241 3.85121 3.86302 3.88735 3.89810 3.95365 3.96222 4.00847 4.01210 4.03308 4.05790 4.07343 4.07877 4.10457 4.13459 4.14825 4.19888 4.22613 4.29739 4.36178 4.37994 4.44056 4.53847 4.60911 4.65540 4.77441 4.85413 4.88766 4.90458 4.98971 5.12303 5.14092 5.29362 5.43924 5.82279 6.37542 6.39573 6.40979 6.48361 6.58486 6.68029 23.62731 23.67410 23.77492 23.87285 23.89418 23.90069 23.92009 23.92811 23.93685 23.95642 23.97403 23.97903 24.00755 24.01443 24.07381 24.10308 24.11589 24.19488 35.51003 35.57841 35.66131 50.04692 66.76990 66.83217 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.110761 -0.108057 -0.395165 0.117312 0.070951 -0.105724 0.243394 -0.176637 -0.953601 -0.664245 -0.441887 -0.374343 1.128279 0.169437 -0.349579 -0.058331 -0.497890 -0.276366 -0.446232 1.125003 -0.966247 -0.148057 -0.053381 -0.284006 0.164936 0.177848 0.215425 0.161859 0.167556 0.163361 0.160866 0.187093 0.183116 0.155522 0.164185 0.155372 0.320963 0.158097 0.186883 0.244980 0.200222 0.205075 0.182777 -0.00000 -1.73524222e+00 1.47918930e+00 9.92002142e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4105 3.7597 0.2521 5.8010 -104.7925 -146.2858 -142.1537 -3.6984 11.1322 -0.6120 26.2848 -15.2085 -11.0764 -3.6984 11.1322 -0.6120 -155.5749 -9.2071 43.6951 -4.2550 7.5624 -60.7412 -40.7055 16.2352 2.8035 18.8300 -5313.8963 -2352.5071 -1535.9477 -100.7425 295.0959 -25.7525 40.5614 -9.1553 -52.5360 -1442.9535 -1216.2225 -658.2006 13.5213 -49.4304 9.4392 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1136.8478017 4.389E-9 1.903E-6 19.9035859,-11.1338282,-8.7697577,-1.4065601,7.9793793,-0.9426671 C01 [X(C18H19F2N3O1)] 1.7818641 1.3612701 0.4252192 -0.000002957 0.000001433 0.000000845 0.000000275 0.000002079 0.000000562 -0.000000051 -0.000002103 -0.000000975 0.000000838 -0.000000090 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9866,1.0472,-2.2367;1.4141,-1.0156,-2.8789;.3961,-2.1005,1.4054;-.4362,-.7922,-.2815;4.0604,-.3234,.5277;3.8238,.0653,-.7382;-1.5621,2.2683,.1123;-1.3937,1.9023,1.5537;-2.2381,1.315,-.8675;-2.9309,2.5861,-.4386;-.7476,2.881,2.5067;-.0161,1.621,2.1011;-2.7315,-.032,-.4396;-1.8177,-1.0681,-.15;-4.0971,-.3079,-.3377;-2.2781,-2.3359,.2208;-4.5608,-1.5654,.0451;-3.6454,-2.5787,.3224;.5723,-1.2924,.49;1.9331,-.7937,.1871;2.5386,-.2088,-.958;2.9664,-.8468,1.1125;2.0028,.0955,-2.3104;5.3847,-.1458,1.1098;-.7324,2.8365,-.2996;-2.1982,1.3007,1.9649;-1.8176,1.3311,-1.8709;-3.7663,2.4899,.2468;-3.0329,3.3836,-1.1659;-1.138,2.9474,3.5163;-.3952,3.8217,2.0962;.8209,1.7232,1.4191;.0939,.8262,2.8301;-4.8054,.4825,-.5595;-1.5692,-3.1247,.4262;-5.6264,-1.7518,.1212;-.2146,.0231,-.8356;-3.9904,-3.5648,.6135;2.9753,-1.2097,2.1275;2.7654,.4739,-2.9896;6.1251,-.648,.4864;5.6177,.9179,1.1753;5.3847,-.5847,2.106; Gaussian 16 GINC-CIBELES2-216 APULGAR Optimization sedaxane_cis CONF2 octanol EM64L-G16RevC.01 123 C1[X(C18H19F2N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 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Optimization sedaxane_cis CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_cis/octanol/CONF2/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 20 21 22 23 24 24 24 23 23 19 14 19 37 6 22 24 21 8 9 10 25 11 12 26 10 13 27 28 29 12 30 31 32 33 14 15 16 17 34 18 35 18 36 38 20 21 22 23 39 40 41 42 43 1.3942 1.38 1.2336 1.4149 1.3647 1.0104 1.3452 1.3464 1.4575 1.3323 1.4967 1.525 1.5094 1.0866 1.5112 1.5088 1.0854 1.5098 1.4971 1.088 1.0848 1.0841 1.5123 1.0845 1.0852 1.0845 1.0841 1.4115 1.3969 1.3989 1.3939 1.0843 1.3924 1.0803 1.3934 1.0844 1.0845 1.4806 1.4213 1.3881 1.4862 1.078 1.089 1.0904 1.0909 1.0886 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 14 14 19 6 6 22 5 8 8 8 9 10 7 7 7 11 12 7 7 10 10 13 7 7 9 9 28 8 8 12 12 30 8 8 11 11 32 9 9 14 4 4 13 13 13 17 14 14 18 15 15 18 16 16 17 3 3 4 19 19 21 6 6 20 5 5 20 1 1 1 2 2 21 5 5 5 41 41 42 4 4 4 5 5 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 19 37 37 22 24 24 21 9 10 25 25 25 11 12 26 26 26 13 27 13 27 27 28 29 28 29 29 30 31 30 31 31 32 33 32 33 33 14 15 15 13 16 16 17 34 34 18 35 35 18 36 36 17 38 38 4 20 20 21 22 22 20 23 23 20 39 39 2 21 40 21 40 40 41 42 43 42 43 43 126.693 114.9871 116.3413 112.2168 120.0319 127.7501 105.3994 121.0461 120.3299 114.0216 114.9481 116.3562 119.8055 119.846 114.6498 115.906 115.8466 121.661 114.3225 121.6764 115.2716 113.8451 116.6854 119.0154 117.269 118.1546 114.6227 118.2198 117.4973 118.3489 117.6241 114.5806 117.3221 118.2482 117.611 118.6581 114.43 120.382 121.3795 118.2293 118.0343 121.5118 120.4327 121.5625 118.6689 119.768 120.0387 119.7475 120.2138 119.4815 120.0835 120.4344 120.2498 119.3726 120.3767 123.6455 120.244 116.1044 134.0294 122.3364 103.6313 111.2637 117.1192 131.5911 107.4857 122.219 130.292 105.0966 110.7599 107.8289 111.3362 108.7552 112.7196 109.423 109.6838 108.4456 109.7797 109.7284 109.7594 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 19 19 37 37 14 14 37 37 22 24 6 6 24 24 6 6 6 22 22 22 5 5 9 9 9 10 10 10 25 25 25 8 8 25 25 8 8 25 25 7 7 26 26 7 7 26 26 13 13 27 27 7 7 10 10 27 27 30 30 31 31 9 9 15 15 9 9 14 14 4 4 13 13 13 13 34 34 14 14 35 35 15 15 36 36 3 3 4 4 19 19 22 22 19 19 21 21 6 6 6 20 20 20 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 14 14 14 14 19 19 19 19 6 6 22 22 22 22 24 24 24 24 24 24 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 13 16 13 16 3 20 3 20 21 21 20 39 20 39 41 42 43 41 42 43 20 23 11 12 26 11 12 26 11 12 26 13 27 13 27 28 29 28 29 30 31 30 31 32 33 32 33 28 29 28 29 14 15 14 15 14 15 32 33 32 33 4 16 4 16 17 34 17 34 18 35 18 35 18 36 18 36 17 38 17 38 16 38 16 38 21 22 21 22 6 23 6 23 5 39 5 39 1 2 40 1 2 40 145.3953 -36.2727 -17.8987 160.4334 1.9995 -177.1032 165.097 -14.0057 0.56 -179.0662 -0.5782 -179.9773 179.0125 -0.3867 -56.3938 64.0859 -176.0586 124.0439 -115.4764 4.3791 -0.3239 -178.6841 -178.624 110.8647 -33.8535 -107.9289 -178.4401 36.8416 37.5446 -32.9666 -177.6848 -1.4077 -144.5325 142.1134 -1.0114 -2.6796 141.6146 -147.3868 -3.0926 142.4385 -1.8074 -1.9098 -146.1558 1.6249 -142.0842 145.9408 2.2317 3.8399 -140.0121 148.5865 4.7345 -72.1188 109.0069 -143.6309 37.4948 71.1656 -107.7087 -144.8195 0.0404 -0.1503 144.7097 -0.2027 -178.5535 178.7065 0.3557 179.2311 -1.0416 0.3332 -179.9394 -179.0806 0.8344 -0.7881 179.1269 -0.5871 179.6916 179.6885 -0.0328 0.5331 -179.8231 -179.3815 0.2623 0.1467 -179.4934 179.8671 0.2269 158.5594 -20.7009 -22.3053 158.4344 -179.3656 -1.3171 -0.0087 178.0398 179.7937 -0.8727 0.3409 179.6745 -118.1268 125.3159 2.7836 63.9165 -52.6408 -175.1731 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00165 0.00300 0.00508 0.00692 0.00812 0.00881 0.01085 0.01291 0.01426 0.01493 0.01659 0.01689 0.01713 0.01717 0.01743 0.01800 0.01873 0.02049 0.02056 0.02210 0.02247 0.02439 0.02599 0.02686 0.02826 0.02893 0.02974 0.03125 0.03240 0.03286 0.03347 0.04700 0.05150 0.05263 0.05561 0.05730 0.05792 0.05877 0.05958 0.06049 0.06369 0.06787 0.07101 0.07434 0.08404 0.09510 0.10378 0.10894 0.11439 0.11676 0.12161 0.12375 0.13221 0.13853 0.14327 0.14622 0.14947 0.15712 0.16072 0.16640 0.17709 0.17883 0.18599 0.19015 0.19229 0.19350 0.19502 0.19971 0.20778 0.21511 0.21856 0.22264 0.22606 0.23157 0.24231 0.24403 0.25265 0.25842 0.25922 0.26731 0.27746 0.29253 0.31341 0.31721 0.32649 0.32726 0.33925 0.34132 0.34233 0.34384 0.34563 0.34573 0.34829 0.34888 0.34947 0.35026 0.35090 0.35100 0.35286 0.35369 0.35397 0.35605 0.35708 0.36086 0.36350 0.36584 0.37492 0.38633 0.39291 0.41297 0.41875 0.42827 0.44655 0.45917 0.46161 0.47131 0.48746 0.51152 0.51491 0.55709 0.66673 0.74125 Angle between quadratic step and forces= 84.89 degrees. 1 2 0.00012201 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.63473 2.60781 2.33118 2.67379 2.57891 1.90935 2.54200 2.54427 2.75418 2.51768 2.82834 2.88190 2.85229 2.05345 2.85566 2.85126 2.05113 2.85312 2.82902 2.05606 2.05002 2.04863 2.85784 2.04941 2.05071 2.04947 2.04867 2.66727 2.63969 2.64354 2.63404 2.04894 2.63121 2.04144 2.63320 2.04926 2.04940 2.79802 2.68593 2.62316 2.80842 2.03711 2.05795 2.06056 2.06156 2.05717 2.21121 2.00690 2.03054 1.95855 2.09495 2.22966 1.83957 2.11265 2.10015 1.99005 2.00622 2.03080 2.09100 2.09171 2.00102 2.02294 2.02190 2.12339 1.99530 2.12365 2.01187 1.98697 2.03654 2.07721 2.04673 2.06219 2.00054 2.06333 2.05071 2.06558 2.05293 1.99981 2.04766 2.06382 2.05270 2.07097 1.99718 2.10106 2.11847 2.06349 2.06009 2.12078 2.10195 2.12167 2.07116 2.09035 2.09507 2.08999 2.09813 2.08535 2.09585 2.10198 2.09875 2.08345 2.10097 2.15802 2.09865 2.02640 2.33925 2.13517 1.80871 1.94192 2.04412 2.29670 1.87598 2.13312 2.27402 1.83428 1.93313 1.88197 1.94318 1.89814 1.96733 1.90979 1.91434 1.89273 1.91602 1.91512 1.91566 2.53763 -0.63308 -0.31239 2.80009 0.03490 -3.09103 2.88149 -0.24445 0.00977 -3.12529 -0.01009 -3.14120 3.12436 -0.00675 -0.98426 1.11851 -3.07280 2.16497 -2.01544 0.07643 -0.00565 -3.11863 -3.11758 1.93495 -0.59086 -1.88371 -3.11437 0.64301 0.65528 -0.57538 -3.10119 -0.02457 -2.52257 2.48035 -0.01765 -0.04677 2.47164 -2.57238 -0.05398 2.48602 -0.03155 -0.03333 -2.55090 0.02836 -2.47984 2.54715 0.03895 0.06702 -2.44367 2.59332 0.08263 -1.25871 1.90253 -2.50683 0.65441 1.24207 -1.87987 -2.52758 0.00071 -0.00262 2.52566 -0.00354 -3.11635 3.11902 0.00621 3.12817 -0.01818 0.00582 -3.14053 -3.12555 0.01456 -0.01376 3.12635 -0.01025 3.13621 3.13616 -0.00057 0.00931 -3.13850 -3.13080 0.00458 0.00256 -3.13275 3.13927 0.00396 2.76738 -0.36130 -0.38930 2.76520 -3.13052 -0.02299 -0.00015 3.10738 3.13799 -0.01523 0.00595 3.13591 -2.06170 2.18717 0.04858 1.11555 -0.91875 -3.05735 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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0.00032 0.00033 0.00034 0.00042 0.00042 0.00043 -0.00002 0.00002 0.00010 0.00011 0.00011 0.00012 0.00013 0.00013 0.00011 0.00012 0.00012 0.00003 0.00002 0.00002 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00003 0.00004 0.00003 0.00004 0.00004 0.00005 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00004 0.00004 0.00007 0.00005 0.00001 0.00003 -0.00001 -0.00004 -0.00002 -0.00003 -0.00000 -0.00012 -0.00011 -0.00012 -0.00007 -0.00006 -0.00007 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00005 -0.00007 -0.00000 -0.00004 0.00004 0.00001 0.00001 0.00008 0.00001 -0.00001 -0.00007 -0.00009 0.00032 0.00033 0.00034 0.00042 0.00042 0.00043 -0.00002 0.00002 0.00010 0.00011 0.00011 0.00012 0.00013 0.00013 0.00011 0.00012 0.00012 0.00003 0.00002 0.00002 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00003 0.00004 0.00003 0.00004 0.00004 0.00005 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00004 0.00004 0.00007 0.00005 0.00001 0.00003 -0.00001 -0.00004 -0.00002 -0.00003 -0.00000 -0.00012 -0.00011 -0.00012 -0.00007 -0.00006 -0.00007 2.63474 2.60780 2.33118 2.67379 2.57891 1.90935 2.54201 2.54427 2.75419 2.51768 2.82833 2.88190 2.85229 2.05345 2.85567 2.85125 2.05113 2.85312 2.82902 2.05606 2.05002 2.04863 2.85784 2.04941 2.05071 2.04947 2.04867 2.66727 2.63969 2.64354 2.63404 2.04894 2.63121 2.04144 2.63320 2.04926 2.04940 2.79802 2.68593 2.62317 2.80842 2.03711 2.05795 2.06056 2.06157 2.05717 2.21122 2.00691 2.03054 1.95854 2.09495 2.22967 1.83958 2.11267 2.10017 1.99005 2.00621 2.03079 2.09099 2.09170 2.00103 2.02294 2.02190 2.12340 1.99530 2.12364 2.01188 1.98697 2.03655 2.07721 2.04672 2.06219 2.00055 2.06333 2.05071 2.06558 2.05293 1.99981 2.04765 2.06382 2.05270 2.07097 1.99718 2.10107 2.11847 2.06349 2.06009 2.12078 2.10195 2.12167 2.07116 2.09035 2.09507 2.08999 2.09812 2.08535 2.09585 2.10198 2.09875 2.08344 2.10097 2.15803 2.09865 2.02640 2.33926 2.13517 1.80871 1.94191 2.04413 2.29669 1.87599 2.13312 2.27402 1.83427 1.93312 1.88197 1.94318 1.89814 1.96734 1.90978 1.91435 1.89273 1.91602 1.91511 1.91567 2.53762 -0.63310 -0.31244 2.80002 0.03489 -3.09107 2.88152 -0.24444 0.00978 -3.12521 -0.01008 -3.14120 3.12429 -0.00684 -0.98393 1.11884 -3.07246 2.16539 -2.01502 0.07686 -0.00568 -3.11861 -3.11747 1.93507 -0.59074 -1.88359 -3.11424 0.64314 0.65539 -0.57526 -3.10106 -0.02454 -2.52255 2.48037 -0.01764 -0.04680 2.47162 -2.57241 -0.05399 2.48602 -0.03154 -0.03334 -2.55091 0.02835 -2.47985 2.54713 0.03894 0.06703 -2.44366 2.59332 0.08263 -1.25868 1.90257 -2.50680 0.65445 1.24212 -1.87982 -2.52758 0.00071 -0.00263 2.52566 -0.00353 -3.11633 3.11902 0.00622 3.12816 -0.01819 0.00581 -3.14054 -3.12554 0.01457 -0.01376 3.12635 -0.01026 3.13621 3.13615 -0.00057 0.00930 -3.13850 -3.13081 0.00458 0.00257 -3.13275 3.13928 0.00395 2.76740 -0.36126 -0.38926 2.76527 -3.13047 -0.02298 -0.00012 3.10737 3.13795 -0.01525 0.00592 3.13591 -2.06182 2.18706 0.04846 1.11548 -0.91882 -3.05742 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000782 0.000122 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.889405e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 20 21 22 23 24 24 24 23 23 19 14 19 37 6 22 24 21 8 9 10 25 11 12 26 10 13 27 28 29 12 30 31 32 33 14 15 16 17 34 18 35 18 36 38 20 21 22 23 39 40 41 42 43 1.3942 1.38 1.2336 1.4149 1.3647 1.0104 1.3452 1.3464 1.4575 1.3323 1.4967 1.525 1.5094 1.0866 1.5112 1.5088 1.0854 1.5098 1.4971 1.088 1.0848 1.0841 1.5123 1.0845 1.0852 1.0845 1.0841 1.4115 1.3969 1.3989 1.3939 1.0843 1.3924 1.0803 1.3934 1.0844 1.0845 1.4806 1.4213 1.3881 1.4862 1.078 1.089 1.0904 1.0909 1.0886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 14 14 19 6 6 22 5 8 8 8 9 10 7 7 7 11 12 7 7 10 10 13 7 7 9 9 28 8 8 12 12 30 8 8 11 11 32 9 9 14 4 4 13 13 13 17 14 14 18 15 15 18 16 16 17 3 3 4 19 19 21 6 6 20 5 5 20 1 1 1 2 2 21 5 5 5 41 41 42 4 4 4 5 5 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 19 37 37 22 24 24 21 9 10 25 25 25 11 12 26 26 26 13 27 13 27 27 28 29 28 29 29 30 31 30 31 31 32 33 32 33 33 14 15 15 13 16 16 17 34 34 18 35 35 18 36 36 17 38 38 4 20 20 21 22 22 20 23 23 20 39 39 2 21 40 21 40 40 41 42 43 42 43 43 126.693 114.9871 116.3413 112.2168 120.0319 127.7501 105.3994 121.0461 120.3299 114.0216 114.9481 116.3562 119.8055 119.846 114.6498 115.906 115.8466 121.661 114.3225 121.6764 115.2716 113.8451 116.6854 119.0154 117.269 118.1546 114.6227 118.2198 117.4973 118.3489 117.6241 114.5806 117.3221 118.2482 117.611 118.6581 114.43 120.382 121.3795 118.2293 118.0343 121.5118 120.4327 121.5625 118.6689 119.768 120.0387 119.7475 120.2138 119.4815 120.0835 120.4344 120.2498 119.3726 120.3767 123.6455 120.244 116.1044 134.0294 122.3364 103.6313 111.2637 117.1192 131.5911 107.4857 122.219 130.292 105.0966 110.7599 107.8289 111.3362 108.7552 112.7196 109.423 109.6838 108.4456 109.7797 109.7284 109.7594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 19 19 37 37 14 14 37 37 22 24 6 6 24 24 6 6 6 22 22 22 5 5 9 9 9 10 10 10 25 25 25 8 8 25 25 8 8 25 25 7 7 26 26 7 7 26 26 13 13 27 27 7 7 10 10 27 27 30 30 31 31 9 9 15 15 9 9 14 14 4 4 13 13 13 13 34 34 14 14 35 35 15 15 36 36 3 3 4 4 19 19 22 22 19 19 21 21 6 6 6 20 20 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 14 14 14 14 19 19 19 19 6 6 22 22 22 22 24 24 24 24 24 24 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 13 16 13 16 3 20 3 20 21 21 20 39 20 39 41 42 43 41 42 43 20 23 11 12 26 11 12 26 11 12 26 13 27 13 27 28 29 28 29 30 31 30 31 32 33 32 33 28 29 28 29 14 15 14 15 14 15 32 33 32 33 4 16 4 16 17 34 17 34 18 35 18 35 18 36 18 36 17 38 17 38 16 38 16 38 21 22 21 22 6 23 6 23 5 39 5 39 1 2 40 1 2 145.3953 -36.2727 -17.8987 160.4334 1.9995 -177.1032 165.097 -14.0057 0.56 -179.0662 -0.5782 -179.9773 179.0125 -0.3867 -56.3938 64.0859 -176.0586 124.0439 -115.4764 4.3791 -0.3239 -178.6841 -178.624 110.8647 -33.8535 -107.9289 -178.4401 36.8416 37.5446 -32.9666 -177.6848 -1.4077 -144.5325 142.1134 -1.0114 -2.6796 141.6146 -147.3868 -3.0926 142.4385 -1.8074 -1.9098 -146.1558 1.6249 -142.0842 145.9408 2.2317 3.8399 -140.0121 148.5865 4.7345 -72.1188 109.0069 -143.6309 37.4948 71.1656 -107.7087 -144.8195 0.0404 -0.1503 144.7097 -0.2027 -178.5535 178.7065 0.3557 179.2311 -1.0416 0.3332 -179.9394 -179.0806 0.8344 -0.7881 179.1269 -0.5871 179.6916 179.6885 -0.0328 0.5331 -179.8231 -179.3815 0.2623 0.1467 -179.4934 179.8671 0.2269 158.5594 -20.7009 -22.3053 158.4344 -179.3656 -1.3171 -0.0087 178.0398 179.7937 -0.8727 0.3409 179.6745 -118.1268 125.3159 2.7836 63.9165 -52.6408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 666 A 642 A 642 1016 666 87 87 2132.3434039697 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0474824266 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.202386 0.000000 4.849902 4.535231 0.000000 3.038216 3.196865 2.291223 0.000000 4.355352 4.368874 4.165975 4.592800 0.000000 3.355514 3.399668 4.586302 4.369321 1.345170 0.000000 3.674848 5.346873 4.959111 3.284768 6.204976 5.880776 0.000000 4.556819 6.003861 4.387189 3.397848 5.979469 5.987437 1.496693 0.000000 3.513602 4.776696 4.875559 2.833942 6.656042 6.190744 1.525038 2.630616 0.000000 4.576934 6.148742 6.036011 4.202596 7.633974 7.215941 1.509367 2.607647 1.509807 0.000000 5.373125 6.990106 5.228363 4.622092 6.107499 6.273319 2.602324 1.511152 4.007393 3.678122 0.000000 4.489049 5.813612 3.808336 3.417177 4.782737 5.022589 2.600836 1.508820 3.720697 3.984643 1.512304 0.000000 4.268341 4.909582 4.179011 2.423106 6.866616 6.562779 2.638869 3.082886 1.497052 2.625738 4.593681 4.069481 0.000000 4.085664 4.230137 2.895876 1.414908 5.963714 5.784156 3.356410 3.450406 2.524036 3.830871 4.878346 3.942633 1.411458 0.000000 5.593391 6.109964 5.142007 3.693221 8.203254 7.939714 3.642171 3.971156 2.523918 3.121755 5.429392 5.130528 1.396864 2.410102 0.000000 5.305009 4.998373 2.934328 2.455191 6.657430 6.627102 4.660823 4.530003 3.809909 5.008716 5.897783 4.930465 2.439139 1.398901 2.780874 0.000000 6.542623 6.674709 5.167938 4.209156 8.723564 8.577505 4.867649 4.932603 3.811095 4.486139 6.353726 5.918960 2.435652 2.794646 1.393875 2.415608 0.000000 6.414951 6.187906 4.211337 3.722264 8.031683 7.993996 5.279943 5.163816 4.307834 5.269239 6.555632 5.828624 2.810918 2.417791 2.407546 1.392376 1.393429 0.000000 3.616758 3.483569 1.233607 1.364703 3.620435 3.731515 4.168556 3.899045 4.066975 5.308268 4.819356 3.380799 3.656171 2.484340 4.843248 3.047311 5.159536 4.412629 0.000000 3.187450 3.117548 2.356715 2.415147 2.205151 2.273480 4.647306 4.494830 4.791464 5.955924 5.105857 3.646038 4.767714 3.775874 6.072395 4.484842 6.541109 5.858665 1.480649 0.000000 2.370956 2.367575 3.708728 3.106058 2.129861 1.332298 4.908882 5.121411 5.014761 6.164178 5.687730 4.385567 5.298522 4.513185 6.665362 5.395879 7.297170 6.745248 2.671682 1.421335 0.000000 4.327133 4.285944 2.874712 3.677452 1.346371 2.234232 5.586691 5.173271 5.973367 6.997774 5.443695 3.995356 5.961431 4.952826 7.230898 5.524291 7.636389 6.880389 2.513548 1.388118 2.208398 0.000000 1.394239 1.379993 4.605531 3.294420 3.530450 2.405992 4.826886 5.452750 4.642738 5.835112 6.207129 5.085750 5.092157 4.540636 6.423609 5.535799 7.168547 6.781248 3.437360 2.652017 1.486151 3.678666 0.000000 5.653868 5.694914 5.366021 6.019657 1.457452 2.428181 7.421651 7.095019 8.009490 8.888797 6.979854 5.768333 8.263555 7.369693 9.592995 8.019101 10.102571 9.385192 4.985825 3.631098 3.518525 2.517848 4.815950 0.000000 3.147877 5.108774 5.343642 3.640889 5.800088 5.350789 1.086637 2.178300 2.214609 2.217035 2.806729 2.784603 3.499194 4.055351 4.605357 5.423458 5.843952 6.180346 4.401592 4.529941 4.517433 5.407597 4.363272 6.949861 0.000000 5.278389 6.471283 4.314152 3.540055 6.623740 6.715452 2.184786 1.085410 2.832771 2.822416 2.212442 2.209659 2.800411 3.198309 3.390493 4.034075 4.181164 4.454468 4.071287 4.961346 5.767161 5.657899 6.113919 7.766903 3.104085 0.000000 2.842160 4.119137 5.235429 2.990470 6.560581 5.891526 2.208246 3.497630 1.088022 2.205875 4.765495 4.370994 2.177593 2.952477 3.198865 4.246623 4.425566 4.841240 4.262403 4.776759 4.709682 6.043995 4.039235 7.933394 2.431574 3.854741 0.000000 5.553289 6.992530 6.303924 4.705466 8.321692 8.028540 2.219395 2.771680 2.226479 1.084826 3.791090 4.272807 2.811079 4.075998 2.877303 5.050146 4.137330 5.070629 5.760922 6.577863 6.963214 7.563847 6.749443 9.562033 3.102055 2.612458 3.102363 0.000000 4.770898 6.485621 6.960170 4.996245 8.180751 7.629380 2.245166 3.503885 2.235929 1.084086 4.354658 4.783359 3.504944 4.724992 3.930020 5.933355 5.319109 6.175638 6.132215 6.628792 6.632488 7.686228 6.122062 9.406989 2.518274 3.851861 2.487272 1.825395 0.000000 6.420467 7.944690 5.682486 5.375978 6.830342 7.143261 3.496948 2.238211 4.805509 4.357343 1.084499 2.240706 5.202430 5.479796 5.848626 6.330401 6.643039 6.857546 5.482652 5.874607 6.595369 6.084439 7.207570 7.609561 3.839040 2.498467 5.665319 4.219808 5.069898 0.000000 5.327406 7.171110 6.014576 5.190702 6.284443 6.320074 2.776776 2.230586 4.296874 3.792301 1.085191 2.233068 5.171008 5.565833 6.056469 6.706592 7.111917 7.394238 5.446981 5.510627 5.846366 5.836297 6.249241 7.079652 2.612313 3.102126 4.895251 4.069130 4.217875 1.825620 0.000000 3.721516 5.130904 3.847226 3.286319 3.934150 4.052097 2.771928 2.225961 3.840976 4.274564 2.232391 1.084532 4.376660 4.149176 5.603409 5.245617 6.454881 6.297387 3.165280 3.014880 3.511958 3.361830 4.237419 4.941383 2.570302 3.097029 4.235476 4.796290 4.928569 3.119990 2.518118 0.000000 5.149600 6.142295 3.268995 3.547145 4.728172 5.217568 3.494067 2.236109 4.398821 4.788649 2.243860 1.084110 4.405670 4.015397 5.374485 4.736433 5.928049 5.644817 3.192645 3.604410 4.625746 3.741673 5.531955 5.647730 3.810430 2.495499 5.099745 4.933793 5.681968 2.547189 3.122631 1.823195 0.000000 6.056293 6.804859 6.130877 4.559835 8.968453 8.641047 3.762867 4.256787 2.716351 2.820159 5.623102 5.595655 2.140101 3.390878 1.084251 3.865119 2.149230 3.390304 5.759399 6.898737 7.387214 8.059938 7.040369 10.344989 4.711411 3.720114 3.371429 2.399894 3.453314 6.011417 6.136113 6.091714 5.967396 0.000000 5.570279 4.926651 2.422864 2.687921 6.288871 6.373056 5.402148 5.154854 4.672537 5.934285 6.408727 5.266802 3.415425 2.150253 3.861110 1.080282 3.395070 2.149323 2.819070 4.213863 5.224269 5.121677 5.533344 7.595905 6.063263 4.727377 5.019187 6.031880 6.858181 6.826820 7.240121 5.495524 4.914676 4.945341 0.000000 7.558140 7.688379 6.167727 5.293494 9.799952 9.661542 5.716613 5.772264 4.675796 5.137727 7.138283 6.838877 3.413545 3.879055 2.152726 3.400270 1.084424 2.156035 6.226562 7.620203 8.379320 8.696972 8.217650 11.171405 6.721606 4.946646 5.289541 4.633341 5.895285 7.331732 7.894862 7.438242 6.834117 2.475777 4.294030 0.000000 2.110641 2.811878 3.147107 1.010383 4.500433 4.039716 2.784827 3.260456 2.401068 3.755713 4.429751 3.349167 2.548503 2.056844 3.928263 3.307417 4.710484 4.458791 2.026561 2.515027 2.765647 3.830154 2.664037 5.930000 2.910486 3.662012 2.313523 4.457759 4.398290 5.323873 4.801799 3.007711 3.765266 4.621988 3.651800 5.775234 0.000000 7.359647 6.921238 4.691736 4.595683 8.679215 8.721537 6.338202 6.124946 5.392260 6.329536 7.459718 6.700737 3.895388 3.396636 3.394643 2.143862 2.155486 1.084496 5.098668 6.553465 7.507360 7.485530 7.606918 9.991377 7.240476 5.358310 5.904457 6.069953 7.236189 7.679248 8.347648 7.194458 6.393347 4.291941 2.467966 2.491159 5.406418 0.000000 5.300488 5.247754 2.822578 4.197082 2.126595 3.249242 6.061795 5.394636 6.521067 7.475048 5.544149 4.118545 6.367413 5.308459 7.543766 5.701061 7.826569 6.997554 2.909036 2.241497 3.273070 1.077992 4.726978 2.823648 6.000854 5.752738 6.738993 7.916622 8.248800 6.010807 6.056083 3.707455 3.597341 8.403668 5.216673 8.849132 4.524894 7.507228 0.000000 2.014852 2.014137 5.617525 4.380268 3.832014 2.521160 5.618576 6.323008 5.499644 6.589153 6.953052 5.913392 6.080645 5.607601 7.398423 6.605921 8.187847 7.834888 4.476339 3.520094 2.155173 4.314129 1.089020 4.904106 5.005294 7.061774 4.794792 7.563150 6.738858 7.980108 6.860213 4.977823 6.413250 7.951200 6.588305 9.222370 3.704458 8.656391 5.391046 0.000000 6.057529 5.801209 5.981286 6.607643 2.090475 2.702689 8.230277 8.011004 8.696591 9.660571 7.985585 6.743191 8.926162 7.979331 10.260977 8.575207 10.734298 9.960802 5.590125 4.205234 3.891286 3.226293 5.036697 1.090400 7.732124 8.675342 8.518211 10.379949 10.141620 8.652181 8.067449 5.884474 6.636377 11.038435 8.083321 11.808857 6.510714 10.528381 3.595865 4.962778 0.000000 5.753782 6.151874 6.035583 6.457247 2.094135 2.757989 7.382564 7.090275 8.126794 8.858097 6.792854 5.752489 8.556802 7.809312 9.907967 8.593148 10.537807 9.937719 5.550797 4.181199 3.911666 3.185479 5.088626 1.090932 6.795625 7.864993 8.045685 9.559896 9.294779 7.432235 6.740496 4.869983 5.767019 10.575374 8.279792 11.604601 6.233734 10.617181 3.523595 5.067525 1.784434 0.000000 6.392682 6.387586 5.260700 6.294944 2.076832 3.308849 7.769974 7.241379 8.399946 9.256287 7.055263 5.833901 8.524000 7.562966 9.795549 8.083349 10.204057 9.418112 5.125639 3.954726 4.198812 2.627579 5.604020 1.088605 7.410230 7.815100 8.447431 9.831102 9.864510 7.550529 7.267971 5.160088 5.523361 10.586859 7.591490 11.249263 6.354093 9.949932 2.489309 5.826429 1.781969 1.782744 0.000000 C18H19F2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0385,.1755,2.4535;-1.5347,-1.9616,2.26;-.4392,-1.377,-2.1019;.3844,-.833,-.0342;-4.0772,.056,-.6643;-3.8621,-.0715,.6574;1.598,2.1097,.7766;1.456,2.3223,-.6981;2.2249,.8346,1.3306;2.9605,2.1498,1.4247;.859,3.6098,-1.2174;.0856,2.315,-1.3294;2.6939,-.2658,.4304;1.7612,-1.0842,-.2422;4.054,-.5276,.2496;2.198,-2.1319,-1.0599;4.4946,-1.5613,-.5753;3.5607,-2.3633,-1.228;-.6171,-.9702,-.951;-1.9718,-.5785,-.4995;-2.5902,-.4508,.7738;-2.9829,-.243,-1.3894;-2.0804,-.6991,2.1475;-5.3817,.4845,-1.153;.7733,2.5069,1.3622;2.2547,1.8949,-1.2961;1.7802,.4836,2.2595;3.8098,2.2926,.7651;3.0649,2.6087,2.4013;1.2758,4.0405,-2.1212;.5208,4.3362,-.4855;-.7652,2.1791,-.6706;-.0268,1.8594,-2.3066;4.7767,.0961,.7637;1.4743,-2.7602,-1.5584;5.5566,-1.7402,-.7023;.1702,-.2813,.7846;3.8873,-3.1766,-1.8667;-2.976,-.1943,-2.4663;-2.8495,-.5809,2.9094;-6.15,-.1914,-.7763;-5.5856,1.501,-.8135;-5.3684,.4557,-2.2412; 0.3604554 0.1697650 0.1589963 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= 642 RedAO= T EigKep= 1.46D-06 NBF= 642 NBsUse= 639 1.00D-06 EigRej= 7.04D-07 NBFU= 639 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= 664 664 664 664 664 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1136.84780166979 -1136.84780166965 0.000000000140 -1136.84780167 2 1.132201487813e+03 -6.921011604243e+03 2.519666782128e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830250086 LenY= 2829805864 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13333 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.80D-14 1.00D-09 XBig12= 3.11D+02 8.94D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.80D-14 1.00D-09 XBig12= 4.82D+01 1.70D+00. 129 vectors produced by pass 2 Test12= 4.80D-14 1.00D-09 XBig12= 5.65D-01 1.08D-01. 129 vectors produced by pass 3 Test12= 4.80D-14 1.00D-09 XBig12= 2.54D-03 7.11D-03. 129 vectors produced by pass 4 Test12= 4.80D-14 1.00D-09 XBig12= 6.18D-06 1.53D-04. 118 vectors produced by pass 5 Test12= 4.80D-14 1.00D-09 XBig12= 1.13D-08 6.52D-06. 43 vectors produced by pass 6 Test12= 4.80D-14 1.00D-09 XBig12= 1.62D-11 3.44D-07. 3 vectors produced by pass 7 Test12= 4.80D-14 1.00D-09 XBig12= 2.13D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 809 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 322.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 399.952 -29.086 277.458 17.348 30.640 288.833 417.114 -25.631 302.711 14.220 38.257 333.876 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT69022.300S Tue Oct 4 16:18:14 2022 -24.70304 -24.70057 -19.10338 -14.41623 -14.35752 -14.35428 -10.35108 -10.29597 -10.22747 -10.22643 -10.22151 -10.21225 -10.19815 -10.18675 -10.18018 -10.17838 -10.17351 -10.17319 -10.17290 -10.17279 -10.17090 -10.16678 -10.16342 -10.16217 -1.26620 -1.20927 -1.08133 -1.05382 -0.95041 -0.87841 -0.87443 -0.85424 -0.83526 -0.81746 -0.76104 -0.75476 -0.75073 -0.70313 -0.65909 -0.64364 -0.63443 -0.62021 -0.60352 -0.59506 -0.58145 -0.57974 -0.57085 -0.56088 -0.55673 -0.54918 -0.53007 -0.50923 -0.49980 -0.49553 -0.49127 -0.48584 -0.46759 -0.46201 -0.45344 -0.44920 -0.44057 -0.43829 -0.43504 -0.42729 -0.42267 -0.42112 -0.41712 -0.41091 -0.40441 -0.38585 -0.38076 -0.36768 -0.36179 -0.36084 -0.35298 -0.34082 -0.33649 -0.33265 -0.31119 -0.30877 -0.28512 -0.28191 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.110761 -0.108057 -0.395165 0.117312 0.070951 -0.105724 0.243394 -0.176637 -0.953601 -0.664245 -0.441887 -0.374343 1.128279 0.169437 -0.349579 -0.058331 -0.497890 -0.276366 -0.446232 1.125003 -0.966247 -0.148057 -0.053381 -0.284006 0.164936 0.177848 0.215425 0.161859 0.167556 0.163361 0.160866 0.187093 0.183116 0.155522 0.164185 0.155372 0.320963 0.158097 0.186883 0.244980 0.200222 0.205075 0.182777 -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 22 23 24 F F O N N N C C C C C C C C C C C C C C C C C C -0.110761 -0.108057 -0.395165 0.438276 0.070951 -0.105724 0.408331 0.001211 -0.738175 -0.334830 -0.117661 -0.004134 1.128279 0.169437 -0.194057 0.105853 -0.342518 -0.118269 -0.446232 1.125003 -0.966247 0.038825 0.191599 0.304066 -0.00000 -1.73524207e+00 1.47918937e+00 9.92000682e-02 3.99951660e+02 -2.90861412e+01 2.77458181e+02 1.73480782e+01 3.06404540e+01 2.88832801e+02 -8.9965 -5.8388 -0.0001 0.0005 0.0008 8.3656 22.0920 26.1608 39.7126 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.4237 25.4890 39.6745 48.5563 58.6316 65.7122 75.9939 81.1588 94.9824 118.6849 127.1634 160.8062 173.5591 184.0730 204.2813 213.6698 247.1696 263.5850 276.1099 319.8175 327.7551 358.8169 401.1834 419.0368 439.2163 458.3853 475.7935 513.6159 533.8493 539.2861 570.3761 594.9082 606.3490 625.2545 635.2951 709.5723 720.3237 739.0875 744.7348 763.6179 770.2657 772.8600 799.1609 808.3344 822.8333 837.3177 858.5327 871.2557 878.4230 899.3222 901.7626 907.3531 949.0104 954.3271 966.5647 990.8488 998.3560 1011.1861 1024.6795 1041.4080 1060.5034 1061.0621 1063.8082 1070.7622 1089.1307 1091.4098 1116.2259 1121.7668 1133.2417 1147.7454 1153.2231 1184.7032 1185.1073 1187.5671 1191.7818 1211.6826 1218.8524 1242.2507 1259.8114 1286.2245 1313.4132 1318.3963 1320.0225 1336.8102 1351.7596 1358.9934 1383.4313 1421.7421 1443.5798 1447.5399 1455.4081 1464.8118 1472.2427 1474.5067 1481.0063 1499.2480 1501.6169 1510.0945 1517.7492 1562.2189 1571.1938 1615.4520 1649.8588 1667.3709 3058.1258 3102.9900 3106.7080 3112.5669 3113.5812 3125.2766 3133.2794 3140.6913 3142.0213 3157.5641 3164.9434 3175.8126 3187.3733 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_cis/octano #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 sedaxane_cis CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 666 A 642 A 642 1016 666 87 87 2132.3434039697 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0474824266 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.202386 0.000000 4.849902 4.535231 0.000000 3.038216 3.196865 2.291223 0.000000 4.355352 4.368874 4.165975 4.592800 0.000000 3.355514 3.399668 4.586302 4.369321 1.345170 0.000000 3.674848 5.346873 4.959111 3.284768 6.204976 5.880776 0.000000 4.556819 6.003861 4.387189 3.397848 5.979469 5.987437 1.496693 0.000000 3.513602 4.776696 4.875559 2.833942 6.656042 6.190744 1.525038 2.630616 0.000000 4.576934 6.148742 6.036011 4.202596 7.633974 7.215941 1.509367 2.607647 1.509807 0.000000 5.373125 6.990106 5.228363 4.622092 6.107499 6.273319 2.602324 1.511152 4.007393 3.678122 0.000000 4.489049 5.813612 3.808336 3.417177 4.782737 5.022589 2.600836 1.508820 3.720697 3.984643 1.512304 0.000000 4.268341 4.909582 4.179011 2.423106 6.866616 6.562779 2.638869 3.082886 1.497052 2.625738 4.593681 4.069481 0.000000 4.085664 4.230137 2.895876 1.414908 5.963714 5.784156 3.356410 3.450406 2.524036 3.830871 4.878346 3.942633 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0385,.1755,2.4535;-1.5347,-1.9616,2.26;-.4392,-1.377,-2.1019;.3844,-.833,-.0342;-4.0772,.056,-.6643;-3.8621,-.0715,.6574;1.598,2.1097,.7766;1.456,2.3223,-.6981;2.2249,.8346,1.3306;2.9605,2.1498,1.4247;.859,3.6098,-1.2174;.0856,2.315,-1.3294;2.6939,-.2658,.4304;1.7612,-1.0842,-.2422;4.054,-.5276,.2496;2.198,-2.1319,-1.0599;4.4946,-1.5613,-.5753;3.5607,-2.3633,-1.228;-.6171,-.9702,-.951;-1.9718,-.5785,-.4995;-2.5902,-.4508,.7738;-2.9829,-.243,-1.3894;-2.0804,-.6991,2.1475;-5.3817,.4845,-1.153;.7733,2.5069,1.3622;2.2547,1.8949,-1.2961;1.7802,.4836,2.2595;3.8098,2.2926,.7651;3.0649,2.6087,2.4013;1.2758,4.0405,-2.1212;.5208,4.3362,-.4855;-.7652,2.1791,-.6706;-.0268,1.8594,-2.3066;4.7767,.0961,.7637;1.4743,-2.7602,-1.5584;5.5566,-1.7402,-.7023;.1702,-.2813,.7846;3.8873,-3.1766,-1.8667;-2.976,-.1943,-2.4663;-2.8495,-.5809,2.9094;-6.15,-.1914,-.7763;-5.5856,1.501,-.8135;-5.3684,.4557,-2.2412; 0.3604554 0.1697650 0.1589963 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= 642 RedAO= T EigKep= 1.46D-06 NBF= 642 NBsUse= 639 1.00D-06 EigRej= 7.04D-07 NBFU= 639 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= 664 664 664 664 664 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1136.84780166956 -1136.84780167 1 1.132201487818e+03 -6.921011604063e+03 2.519666781942e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830250086 LenY= 2829805864 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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1.41404 1.42874 1.43813 1.44288 1.44754 1.45328 1.46603 1.47933 1.49518 1.50462 1.51150 1.51604 1.52138 1.52346 1.52828 1.54335 1.54638 1.55049 1.55357 1.55982 1.56484 1.57104 1.57812 1.58039 1.58694 1.59362 1.59727 1.60856 1.61451 1.62124 1.62687 1.63608 1.64529 1.65011 1.65519 1.66568 1.67026 1.67551 1.67869 1.69280 1.70695 1.71858 1.72514 1.73428 1.73670 1.74436 1.75978 1.76338 1.76688 1.77349 1.78661 1.78924 1.80062 1.80501 1.81928 1.82711 1.83033 1.84448 1.84494 1.85908 1.86492 1.87274 1.88230 1.89148 1.90199 1.90819 1.91624 1.92240 1.92949 1.93804 1.93862 1.94803 1.95423 1.96526 1.97140 1.97679 1.99279 1.99593 2.01520 2.02129 2.03476 2.04351 2.04620 2.05605 2.06919 2.07401 2.08130 2.08361 2.08842 2.09150 2.10386 2.12680 2.13940 2.14785 2.16988 2.17799 2.17890 2.19059 2.21030 2.22112 2.23010 2.23097 2.23844 2.25537 2.27158 2.28869 2.30283 2.32393 2.33984 2.34820 2.37016 2.38130 2.39260 2.39605 2.40277 2.42404 2.43031 2.44656 2.45361 2.46772 2.46903 2.48055 2.48553 2.49988 2.50722 2.51162 2.52936 2.53853 2.57162 2.58507 2.59382 2.60376 2.61192 2.63502 2.64349 2.64934 2.66810 2.67384 2.68091 2.68886 2.70927 2.71881 2.72123 2.72982 2.73274 2.75323 2.75962 2.76574 2.77600 2.78457 2.78936 2.79676 2.80164 2.81569 2.82330 2.83336 2.84413 2.85344 2.86353 2.86749 2.87372 2.88382 2.89372 2.90388 2.91623 2.91876 2.93238 2.94061 2.94797 2.94877 2.96740 2.96886 2.98099 2.98861 2.99434 3.00721 3.02910 3.03687 3.04603 3.04930 3.06092 3.08433 3.10995 3.13169 3.15743 3.17351 3.18644 3.20485 3.21998 3.24887 3.27499 3.31285 3.33014 3.35697 3.37312 3.39292 3.39949 3.43156 3.43790 3.47105 3.50496 3.51104 3.54960 3.56692 3.57845 3.59448 3.61613 3.63084 3.63740 3.68356 3.68872 3.72565 3.73243 3.76040 3.77256 3.78395 3.79872 3.82180 3.83241 3.85121 3.86302 3.88735 3.89810 3.95365 3.96222 4.00847 4.01210 4.03308 4.05790 4.07343 4.07877 4.10457 4.13459 4.14825 4.19888 4.22613 4.29739 4.36178 4.37994 4.44056 4.53847 4.60911 4.65540 4.77441 4.85413 4.88766 4.90458 4.98971 5.12303 5.14092 5.29362 5.43924 5.82279 6.37542 6.39573 6.40979 6.48361 6.58486 6.68029 23.62731 23.67410 23.77492 23.87285 23.89418 23.90069 23.92009 23.92811 23.93685 23.95642 23.97403 23.97903 24.00755 24.01443 24.07381 24.10308 24.11589 24.19488 35.51003 35.57841 35.66131 50.04692 66.76990 66.83217 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.110761 -0.108057 -0.395164 0.117312 0.070951 -0.105724 0.243394 -0.176637 -0.953601 -0.664245 -0.441887 -0.374343 1.128279 0.169437 -0.349579 -0.058331 -0.497890 -0.276366 -0.446232 1.125003 -0.966247 -0.148057 -0.053381 -0.284006 0.164936 0.177848 0.215425 0.161859 0.167556 0.163361 0.160866 0.187093 0.183116 0.155522 0.164185 0.155372 0.320963 0.158097 0.186883 0.244980 0.200222 0.205075 0.182777 -0.00000 -4.4105 3.7597 0.2521 5.8010 -104.7925 -146.2858 -142.1537 -3.6984 11.1322 -0.6120 26.2848 -15.2085 -11.0764 -3.6984 11.1322 -0.6120 -155.5749 -9.2071 43.6951 -4.2550 7.5624 -60.7412 -40.7055 16.2352 2.8035 18.8300 -5313.8964 -2352.5071 -1535.9477 -100.7426 295.0959 -25.7525 40.5614 -9.1553 -52.5360 -1442.9535 -1216.2225 -658.2006 13.5213 -49.4304 9.4392 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-216 APULGAR 2022-10-04T00:00:00.000 0 Wavefunction sedaxane_cis CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1136.8478017 RMSD=2.373e-09 Dipole=1.7818639,1.36127,0.4252195 Quadrupole=19.9035861,-11.1338282,-8.7697579,-1.40656,7.9793802,-0.942668 PG=C01 [X(C18H19F2N3O1)] 0 0.986585447 1.0472079841 -2.2367479579 0 1.4141155693 -1.015639179 -2.8789186452 0 0.3961068838 -2.1004681247 1.4053698591 0 -0.4361678409 -0.7922496674 -0.2815170041 0 4.0604048653 -0.3234039437 0.5276959757 0 3.8237650328 0.0653176055 -0.7381553638 0 -1.5620657511 2.2683058995 0.1122523201 0 -1.3937479511 1.9022617937 1.5536994566 0 -2.2381448017 1.3150487132 -0.8675225471 0 -2.9309088469 2.5861225585 -0.4386096537 0 -0.747614569 2.8809718022 2.5067039159 0 -0.0161412863 1.6210165309 2.1010910241 0 -2.7314956647 -0.0320316472 -0.4395705362 0 -1.8176924288 -1.0680604982 -0.150048694 0 -4.0970575659 -0.3078837087 -0.3377164082 0 -2.2781284815 -2.3359046311 0.2207531729 0 -4.560800657 -1.5653726353 0.0451045242 0 -3.6454030405 -2.5786879271 0.3223836666 0 0.572262188 -1.2924213789 0.4900468934 0 1.9330772038 -0.7936911496 0.1871090077 0 2.538636828 -0.2087592421 -0.958031126 0 2.9664008372 -0.8467652057 1.1124729184 0 2.0028155614 0.0954992004 -2.3104243767 0 5.3847146463 -0.1458311863 1.1097933243 0 -0.7324481681 2.8365188409 -0.2996321097 0 -2.198223157 1.3007444066 1.964931025 0 -1.8175895228 1.3310976213 -1.8708510857 0 -3.7662652174 2.4899368794 0.2467913871 0 -3.0328930495 3.3835576518 -1.1658918723 0 -1.1380112149 2.9474066282 3.5163149782 0 -0.3952023164 3.821671659 2.0961800953 0 0.8209133056 1.723207748 1.419104786 0 0.0939006387 0.8261735099 2.8300697518 0 -4.8053545863 0.482520398 -0.5594751637 0 -1.5691856062 -3.1247086601 0.4261736146 0 -5.6263697133 -1.7517712768 0.1212216506 0 -0.2145549088 0.0230766313 -0.8355976025 0 -3.9903629207 -3.5647834626 0.6135028392 0 2.9752732311 -1.2097353471 2.127481139 0 2.7653688745 0.473859508 -2.9896297546 0 6.125115629 -0.6479793348 0.4863941418 0 5.6176656637 0.9179215946 1.1753461785 0 5.3847280724 -0.584655204 2.1060334072 Gaussian 16 4-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C18H19F2N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9866,1.0472,-2.2367;1.4141,-1.0156,-2.8789;.3961,-2.1005,1.4054;-.4362,-.7923,-.2815;4.0604,-.3234,.5277;3.8238,.0653,-.7382;-1.5621,2.2683,.1123;-1.3937,1.9023,1.5537;-2.2381,1.315,-.8675;-2.9309,2.5861,-.4386;-.7476,2.881,2.5067;-.0161,1.621,2.1011;-2.7315,-.032,-.4396;-1.8177,-1.0681,-.15;-4.0971,-.3079,-.3377;-2.2781,-2.3359,.2208;-4.5608,-1.5654,.0451;-3.6454,-2.5787,.3224;.5723,-1.2924,.49;1.9331,-.7937,.1871;2.5386,-.2088,-.958;2.9664,-.8468,1.1125;2.0028,.0955,-2.3104;5.3847,-.1458,1.1098;-.7324,2.8365,-.2996;-2.1982,1.3007,1.9649;-1.8176,1.3311,-1.8709;-3.7663,2.4899,.2468;-3.0329,3.3836,-1.1659;-1.138,2.9474,3.5163;-.3952,3.8217,2.0962;.8209,1.7232,1.4191;.0939,.8262,2.8301;-4.8054,.4825,-.5595;-1.5692,-3.1247,.4262;-5.6264,-1.7518,.1212;-.2146,.0231,-.8356;-3.9904,-3.5648,.6135;2.9753,-1.2097,2.1275;2.7654,.4739,-2.9896;6.1251,-.648,.4864;5.6177,.9179,1.1753;5.3847,-.5847,2.106; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_cis/octano #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 sedaxane_cis CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 666 A 642 A 642 1016 666 87 87 2132.3434039697 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0474824266 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.202386 0.000000 4.849902 4.535231 0.000000 3.038216 3.196865 2.291223 0.000000 4.355352 4.368874 4.165975 4.592800 0.000000 3.355514 3.399668 4.586302 4.369321 1.345170 0.000000 3.674848 5.346873 4.959111 3.284768 6.204976 5.880776 0.000000 4.556819 6.003861 4.387189 3.397848 5.979469 5.987437 1.496693 0.000000 3.513602 4.776696 4.875559 2.833942 6.656042 6.190744 1.525038 2.630616 0.000000 4.576934 6.148742 6.036011 4.202596 7.633974 7.215941 1.509367 2.607647 1.509807 0.000000 5.373125 6.990106 5.228363 4.622092 6.107499 6.273319 2.602324 1.511152 4.007393 3.678122 0.000000 4.489049 5.813612 3.808336 3.417177 4.782737 5.022589 2.600836 1.508820 3.720697 3.984643 1.512304 0.000000 4.268341 4.909582 4.179011 2.423106 6.866616 6.562779 2.638869 3.082886 1.497052 2.625738 4.593681 4.069481 0.000000 4.085664 4.230137 2.895876 1.414908 5.963714 5.784156 3.356410 3.450406 2.524036 3.830871 4.878346 3.942633 1.411458 0.000000 5.593391 6.109964 5.142007 3.693221 8.203254 7.939714 3.642171 3.971156 2.523918 3.121755 5.429392 5.130528 1.396864 2.410102 0.000000 5.305009 4.998373 2.934328 2.455191 6.657430 6.627102 4.660823 4.530003 3.809909 5.008716 5.897783 4.930465 2.439139 1.398901 2.780874 0.000000 6.542623 6.674709 5.167938 4.209156 8.723564 8.577505 4.867649 4.932603 3.811095 4.486139 6.353726 5.918960 2.435652 2.794646 1.393875 2.415608 0.000000 6.414951 6.187906 4.211337 3.722264 8.031683 7.993996 5.279943 5.163816 4.307834 5.269239 6.555632 5.828624 2.810918 2.417791 2.407546 1.392376 1.393429 0.000000 3.616758 3.483569 1.233607 1.364703 3.620435 3.731515 4.168556 3.899045 4.066975 5.308268 4.819356 3.380799 3.656171 2.484340 4.843248 3.047311 5.159536 4.412629 0.000000 3.187450 3.117548 2.356715 2.415147 2.205151 2.273480 4.647306 4.494830 4.791464 5.955924 5.105857 3.646038 4.767714 3.775874 6.072395 4.484842 6.541109 5.858665 1.480649 0.000000 2.370956 2.367575 3.708728 3.106058 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5.278389 6.471283 4.314152 3.540055 6.623740 6.715452 2.184786 1.085410 2.832771 2.822416 2.212442 2.209659 2.800411 3.198309 3.390493 4.034075 4.181164 4.454468 4.071287 4.961346 5.767161 5.657899 6.113919 7.766903 3.104085 0.000000 2.842160 4.119137 5.235429 2.990470 6.560581 5.891526 2.208246 3.497630 1.088022 2.205875 4.765495 4.370994 2.177593 2.952477 3.198865 4.246623 4.425566 4.841240 4.262403 4.776759 4.709682 6.043995 4.039235 7.933394 2.431574 3.854741 0.000000 5.553289 6.992530 6.303924 4.705466 8.321692 8.028540 2.219395 2.771680 2.226479 1.084826 3.791090 4.272807 2.811079 4.075998 2.877303 5.050146 4.137330 5.070629 5.760922 6.577863 6.963214 7.563847 6.749443 9.562033 3.102055 2.612458 3.102363 0.000000 4.770898 6.485621 6.960170 4.996245 8.180751 7.629380 2.245166 3.503885 2.235929 1.084086 4.354658 4.783359 3.504944 4.724992 3.930020 5.933355 5.319109 6.175638 6.132215 6.628792 6.632488 7.686228 6.122062 9.406989 2.518274 3.851861 2.487272 1.825395 0.000000 6.420467 7.944690 5.682486 5.375978 6.830342 7.143261 3.496948 2.238211 4.805509 4.357343 1.084499 2.240706 5.202430 5.479796 5.848626 6.330401 6.643039 6.857546 5.482652 5.874607 6.595369 6.084439 7.207570 7.609561 3.839040 2.498467 5.665319 4.219808 5.069898 0.000000 5.327406 7.171110 6.014576 5.190702 6.284443 6.320074 2.776776 2.230586 4.296874 3.792301 1.085191 2.233068 5.171008 5.565833 6.056469 6.706592 7.111917 7.394238 5.446981 5.510627 5.846366 5.836297 6.249241 7.079652 2.612313 3.102126 4.895251 4.069130 4.217875 1.825620 0.000000 3.721516 5.130904 3.847226 3.286319 3.934150 4.052097 2.771928 2.225961 3.840976 4.274564 2.232391 1.084532 4.376660 4.149176 5.603409 5.245617 6.454881 6.297387 3.165280 3.014880 3.511958 3.361830 4.237419 4.941383 2.570302 3.097029 4.235476 4.796290 4.928569 3.119990 2.518118 0.000000 5.149600 6.142295 3.268995 3.547145 4.728172 5.217568 3.494067 2.236109 4.398821 4.788649 2.243860 1.084110 4.405670 4.015397 5.374485 4.736433 5.928049 5.644817 3.192645 3.604410 4.625746 3.741673 5.531955 5.647730 3.810430 2.495499 5.099745 4.933793 5.681968 2.547189 3.122631 1.823195 0.000000 6.056293 6.804859 6.130877 4.559835 8.968453 8.641047 3.762867 4.256787 2.716351 2.820159 5.623102 5.595655 2.140101 3.390878 1.084251 3.865119 2.149230 3.390304 5.759399 6.898737 7.387214 8.059938 7.040369 10.344989 4.711411 3.720114 3.371429 2.399894 3.453314 6.011417 6.136113 6.091714 5.967396 0.000000 5.570279 4.926651 2.422864 2.687921 6.288871 6.373056 5.402148 5.154854 4.672537 5.934285 6.408727 5.266802 3.415425 2.150253 3.861110 1.080282 3.395070 2.149323 2.819070 4.213863 5.224269 5.121677 5.533344 7.595905 6.063263 4.727377 5.019187 6.031880 6.858181 6.826820 7.240121 5.495524 4.914676 4.945341 0.000000 7.558140 7.688379 6.167727 5.293494 9.799952 9.661542 5.716613 5.772264 4.675796 5.137727 7.138283 6.838877 3.413545 3.879055 2.152726 3.400270 1.084424 2.156035 6.226562 7.620203 8.379320 8.696972 8.217650 11.171405 6.721606 4.946646 5.289541 4.633341 5.895285 7.331732 7.894862 7.438242 6.834117 2.475777 4.294030 0.000000 2.110641 2.811878 3.147107 1.010383 4.500433 4.039716 2.784827 3.260456 2.401068 3.755713 4.429751 3.349167 2.548503 2.056844 3.928263 3.307417 4.710484 4.458791 2.026561 2.515027 2.765647 3.830154 2.664037 5.930000 2.910486 3.662012 2.313523 4.457759 4.398290 5.323873 4.801799 3.007711 3.765266 4.621988 3.651800 5.775234 0.000000 7.359647 6.921238 4.691736 4.595683 8.679215 8.721537 6.338202 6.124946 5.392260 6.329536 7.459718 6.700737 3.895388 3.396636 3.394643 2.143862 2.155486 1.084496 5.098668 6.553465 7.507360 7.485530 7.606918 9.991377 7.240476 5.358310 5.904457 6.069953 7.236189 7.679248 8.347648 7.194458 6.393347 4.291941 2.467966 2.491159 5.406418 0.000000 5.300488 5.247754 2.822578 4.197082 2.126595 3.249242 6.061795 5.394636 6.521067 7.475048 5.544149 4.118545 6.367413 5.308459 7.543766 5.701061 7.826569 6.997554 2.909036 2.241497 3.273070 1.077992 4.726978 2.823648 6.000854 5.752738 6.738993 7.916622 8.248800 6.010807 6.056083 3.707455 3.597341 8.403668 5.216673 8.849132 4.524894 7.507228 0.000000 2.014852 2.014137 5.617525 4.380268 3.832014 2.521160 5.618576 6.323008 5.499644 6.589153 6.953052 5.913392 6.080645 5.607601 7.398423 6.605921 8.187847 7.834888 4.476339 3.520094 2.155173 4.314129 1.089020 4.904106 5.005294 7.061774 4.794792 7.563150 6.738858 7.980108 6.860213 4.977823 6.413250 7.951200 6.588305 9.222370 3.704458 8.656391 5.391046 0.000000 6.057529 5.801209 5.981286 6.607643 2.090475 2.702689 8.230277 8.011004 8.696591 9.660571 7.985585 6.743191 8.926162 7.979331 10.260977 8.575207 10.734298 9.960802 5.590125 4.205234 3.891286 3.226293 5.036697 1.090400 7.732124 8.675342 8.518211 10.379949 10.141620 8.652181 8.067449 5.884474 6.636377 11.038435 8.083321 11.808857 6.510714 10.528381 3.595865 4.962778 0.000000 5.753782 6.151874 6.035583 6.457247 2.094135 2.757989 7.382564 7.090275 8.126794 8.858097 6.792854 5.752489 8.556802 7.809312 9.907967 8.593148 10.537807 9.937719 5.550797 4.181199 3.911666 3.185479 5.088626 1.090932 6.795625 7.864993 8.045685 9.559896 9.294779 7.432235 6.740496 4.869983 5.767019 10.575374 8.279792 11.604601 6.233734 10.617181 3.523595 5.067525 1.784434 0.000000 6.392682 6.387586 5.260700 6.294944 2.076832 3.308849 7.769974 7.241379 8.399946 9.256287 7.055263 5.833901 8.524000 7.562966 9.795549 8.083349 10.204057 9.418112 5.125639 3.954726 4.198812 2.627579 5.604020 1.088605 7.410230 7.815100 8.447431 9.831102 9.864510 7.550529 7.267971 5.160088 5.523361 10.586859 7.591490 11.249263 6.354093 9.949932 2.489309 5.826429 1.781969 1.782744 0.000000 C18H19F2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0385,.1755,2.4535;-1.5347,-1.9616,2.26;-.4392,-1.377,-2.1019;.3844,-.833,-.0342;-4.0772,.056,-.6643;-3.8621,-.0715,.6574;1.598,2.1097,.7766;1.456,2.3223,-.6981;2.2249,.8346,1.3306;2.9605,2.1498,1.4247;.859,3.6098,-1.2174;.0856,2.315,-1.3294;2.6939,-.2658,.4304;1.7612,-1.0842,-.2422;4.054,-.5276,.2496;2.198,-2.1319,-1.0599;4.4946,-1.5613,-.5753;3.5607,-2.3633,-1.228;-.6171,-.9702,-.951;-1.9718,-.5785,-.4995;-2.5902,-.4508,.7738;-2.9829,-.243,-1.3894;-2.0804,-.6991,2.1475;-5.3817,.4845,-1.153;.7733,2.5069,1.3622;2.2547,1.8949,-1.2961;1.7802,.4836,2.2595;3.8098,2.2926,.7651;3.0649,2.6087,2.4013;1.2758,4.0405,-2.1212;.5208,4.3362,-.4855;-.7652,2.1791,-.6706;-.0268,1.8594,-2.3066;4.7767,.0961,.7637;1.4743,-2.7602,-1.5584;5.5566,-1.7402,-.7023;.1702,-.2813,.7846;3.8873,-3.1766,-1.8667;-2.976,-.1943,-2.4663;-2.8495,-.5809,2.9094;-6.15,-.1914,-.7763;-5.5856,1.501,-.8135;-5.3684,.4557,-2.2412; 0.3604554 0.1697650 0.1589963 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= 642 RedAO= T EigKep= 1.46D-06 NBF= 642 NBsUse= 639 1.00D-06 EigRej= 7.04D-07 NBFU= 639 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= 664 664 664 664 664 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1136.84780166956 -1136.84780167 1 1.132201487818e+03 -6.921011604063e+03 2.519666781942e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830250086 LenY= 2829805864 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.3287 286.42 0.3473 0.000 87 88 0.69846 -1136.68872466 2 Singlet-A 4.6451 266.91 0.0611 0.000 82 88 0.10685 85 88 0.16619 86 88 0.59844 87 90 -0.27453 3 Singlet-A 4.9304 251.47 0.0145 0.000 81 88 0.20083 82 88 0.37355 83 88 -0.21945 84 88 -0.27397 85 88 0.29744 87 90 0.25853 4 Singlet-A 5.0595 245.05 0.0991 0.000 85 88 -0.35071 86 88 0.34062 86 91 0.12366 87 90 0.46296 5 Singlet-A 5.0973 243.23 0.0141 0.000 87 89 0.70115 6 Singlet-A 5.4726 226.56 0.0580 0.000 82 88 -0.10380 84 88 0.42960 85 88 0.39533 86 90 -0.15385 86 91 0.11846 87 90 0.27614 7 Singlet-A 5.5054 225.20 0.0269 0.000 82 88 0.20800 83 88 -0.14375 84 88 0.14533 85 88 -0.21302 86 89 0.13866 86 90 -0.29489 87 91 0.47636 8 Singlet-A 5.5393 223.83 0.2328 0.000 82 88 0.29262 83 88 -0.18958 84 88 0.41823 85 88 -0.16526 86 90 0.33193 87 91 -0.16522 9 Singlet-A 5.6042 221.23 0.0069 0.000 81 88 0.11222 86 89 0.65905 87 91 -0.14390 10 Singlet-A 5.6948 217.72 0.0099 0.000 82 88 0.32825 83 88 0.60694 PT27650.300S Tue Oct 4 16:47:48 2022 -24.70304 -24.70057 -19.10338 -14.41623 -14.35752 -14.35428 -10.35108 -10.29597 -10.22747 -10.22643 -10.22151 -10.21225 -10.19815 -10.18675 -10.18018 -10.17838 -10.17351 -10.17319 -10.17290 -10.17279 -10.17090 -10.16678 -10.16342 -10.16217 -1.26620 -1.20927 -1.08133 -1.05382 -0.95041 -0.87841 -0.87443 -0.85424 -0.83526 -0.81746 -0.76104 -0.75476 -0.75073 -0.70313 -0.65909 -0.64364 -0.63443 -0.62021 -0.60352 -0.59506 -0.58145 -0.57974 -0.57085 -0.56088 -0.55673 -0.54918 -0.53007 -0.50923 -0.49980 -0.49553 -0.49127 -0.48584 -0.46759 -0.46201 -0.45344 -0.44920 -0.44057 -0.43829 -0.43504 -0.42729 -0.42267 -0.42112 -0.41712 -0.41091 -0.40441 -0.38585 -0.38076 -0.36768 -0.36179 -0.36084 -0.35298 -0.34082 -0.33649 -0.33265 -0.31119 -0.30877 -0.28512 -0.28191 -0.28018 -0.27131 -0.26549 -0.24522 -0.22848 -0.04690 -0.02137 -0.01587 -0.00236 0.00569 0.01204 0.01490 0.01966 0.02610 0.03109 0.03217 0.03705 0.04164 0.04406 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2.46903 2.48055 2.48553 2.49988 2.50722 2.51162 2.52936 2.53853 2.57162 2.58507 2.59382 2.60376 2.61192 2.63502 2.64349 2.64934 2.66810 2.67384 2.68091 2.68886 2.70927 2.71881 2.72123 2.72982 2.73274 2.75323 2.75962 2.76574 2.77600 2.78457 2.78936 2.79676 2.80164 2.81569 2.82330 2.83336 2.84413 2.85344 2.86353 2.86749 2.87372 2.88382 2.89372 2.90388 2.91623 2.91876 2.93238 2.94061 2.94797 2.94877 2.96740 2.96886 2.98099 2.98861 2.99434 3.00721 3.02910 3.03687 3.04603 3.04930 3.06092 3.08433 3.10995 3.13169 3.15743 3.17351 3.18644 3.20485 3.21998 3.24887 3.27499 3.31285 3.33014 3.35697 3.37312 3.39292 3.39949 3.43156 3.43790 3.47105 3.50496 3.51104 3.54960 3.56692 3.57845 3.59448 3.61613 3.63084 3.63740 3.68356 3.68872 3.72565 3.73243 3.76040 3.77256 3.78395 3.79872 3.82180 3.83241 3.85121 3.86302 3.88735 3.89810 3.95365 3.96222 4.00847 4.01210 4.03308 4.05790 4.07343 4.07877 4.10457 4.13459 4.14825 4.19888 4.22613 4.29739 4.36178 4.37994 4.44056 4.53847 4.60911 4.65540 4.77441 4.85413 4.88766 4.90458 4.98971 5.12303 5.14092 5.29362 5.43924 5.82279 6.37542 6.39573 6.40979 6.48361 6.58486 6.68029 23.62731 23.67410 23.77492 23.87285 23.89418 23.90069 23.92009 23.92811 23.93685 23.95642 23.97403 23.97903 24.00755 24.01443 24.07381 24.10308 24.11589 24.19488 35.51003 35.57841 35.66131 50.04692 66.76990 66.83217 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.110761 -0.108057 -0.395164 0.117312 0.070951 -0.105724 0.243394 -0.176637 -0.953601 -0.664245 -0.441887 -0.374343 1.128279 0.169437 -0.349579 -0.058331 -0.497890 -0.276366 -0.446232 1.125003 -0.966247 -0.148057 -0.053381 -0.284006 0.164936 0.177848 0.215425 0.161859 0.167556 0.163361 0.160866 0.187093 0.183116 0.155522 0.164185 0.155372 0.320963 0.158097 0.186883 0.244980 0.200222 0.205075 0.182777 -0.00000 -4.4105 3.7597 0.2521 5.8010 -104.7925 -146.2858 -142.1537 -3.6984 11.1322 -0.6120 26.2848 -15.2085 -11.0764 -3.6984 11.1322 -0.6120 -155.5749 -9.2071 43.6951 -4.2550 7.5624 -60.7412 -40.7055 16.2352 2.8035 18.8300 -5313.8964 -2352.5071 -1535.9477 -100.7426 295.0959 -25.7525 40.5614 -9.1553 -52.5360 -1442.9535 -1216.2225 -658.2006 13.5213 -49.4304 9.4392 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-216 APULGAR 2022-10-04T00:00:00.000 0 Electronic spectrum sedaxane_cis CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1136.8478017 RMSD=2.675e-09 PG=C01 [X(C18H19F2N3O1)] 0 0.986585447 1.0472079841 -2.2367479579 0 1.4141155693 -1.015639179 -2.8789186452 0 0.3961068838 -2.1004681247 1.4053698591 0 -0.4361678409 -0.7922496674 -0.2815170041 0 4.0604048653 -0.3234039437 0.5276959757 0 3.8237650328 0.0653176055 -0.7381553638 0 -1.5620657511 2.2683058995 0.1122523201 0 -1.3937479511 1.9022617937 1.5536994566 0 -2.2381448017 1.3150487132 -0.8675225471 0 -2.9309088469 2.5861225585 -0.4386096537 0 -0.747614569 2.8809718022 2.5067039159 0 -0.0161412863 1.6210165309 2.1010910241 0 -2.7314956647 -0.0320316472 -0.4395705362 0 -1.8176924288 -1.0680604982 -0.150048694 0 -4.0970575659 -0.3078837087 -0.3377164082 0 -2.2781284815 -2.3359046311 0.2207531729 0 -4.560800657 -1.5653726353 0.0451045242 0 -3.6454030405 -2.5786879271 0.3223836666 0 0.572262188 -1.2924213789 0.4900468934 0 1.9330772038 -0.7936911496 0.1871090077 0 2.538636828 -0.2087592421 -0.958031126 0 2.9664008372 -0.8467652057 1.1124729184 0 2.0028155614 0.0954992004 -2.3104243767 0 5.3847146463 -0.1458311863 1.1097933243 0 -0.7324481681 2.8365188409 -0.2996321097 0 -2.198223157 1.3007444066 1.964931025 0 -1.8175895228 1.3310976213 -1.8708510857 0 -3.7662652174 2.4899368794 0.2467913871 0 -3.0328930495 3.3835576518 -1.1658918723 0 -1.1380112149 2.9474066282 3.5163149782 0 -0.3952023164 3.821671659 2.0961800953 0 0.8209133056 1.723207748 1.419104786 0 0.0939006387 0.8261735099 2.8300697518 0 -4.8053545863 0.482520398 -0.5594751637 0 -1.5691856062 -3.1247086601 0.4261736146 0 -5.6263697133 -1.7517712768 0.1212216506 0 -0.2145549088 0.0230766313 -0.8355976025 0 -3.9903629207 -3.5647834626 0.6135028392 0 2.9752732311 -1.2097353471 2.127481139 0 2.7653688745 0.473859508 -2.9896297546 0 6.125115629 -0.6479793348 0.4863941418 0 5.6176656637 0.9179215946 1.1753461785 0 5.3847280724 -0.584655204 2.1060334072 Gaussian 16 4-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C18H19F2N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9866,1.0472,-2.2367;1.4141,-1.0156,-2.8789;.3961,-2.1005,1.4054;-.4362,-.7923,-.2815;4.0604,-.3234,.5277;3.8238,.0653,-.7382;-1.5621,2.2683,.1123;-1.3937,1.9023,1.5537;-2.2381,1.315,-.8675;-2.9309,2.5861,-.4386;-.7476,2.881,2.5067;-.0161,1.621,2.1011;-2.7315,-.032,-.4396;-1.8177,-1.0681,-.15;-4.0971,-.3079,-.3377;-2.2781,-2.3359,.2208;-4.5608,-1.5654,.0451;-3.6454,-2.5787,.3224;.5723,-1.2924,.49;1.9331,-.7937,.1871;2.5386,-.2088,-.958;2.9664,-.8468,1.1125;2.0028,.0955,-2.3104;5.3847,-.1458,1.1098;-.7324,2.8365,-.2996;-2.1982,1.3007,1.9649;-1.8176,1.3311,-1.8709;-3.7663,2.4899,.2468;-3.0329,3.3836,-1.1659;-1.138,2.9474,3.5163;-.3952,3.8217,2.0962;.8209,1.7232,1.4191;.0939,.8262,2.8301;-4.8054,.4825,-.5595;-1.5692,-3.1247,.4262;-5.6264,-1.7518,.1212;-.2146,.0231,-.8356;-3.9904,-3.5648,.6135;2.9753,-1.2097,2.1275;2.7654,.4739,-2.9896;6.1251,-.648,.4864;5.6177,.9179,1.1753;5.3847,-.5847,2.106; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_cis/octano #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 sedaxane_cis CONF2 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1251 A 1107 A 1107 1601 1251 87 87 2132.3434039697 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0474824266 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.202386 0.000000 4.849902 4.535231 0.000000 3.038216 3.196865 2.291223 0.000000 4.355352 4.368874 4.165975 4.592800 0.000000 3.355514 3.399668 4.586302 4.369321 1.345170 0.000000 3.674848 5.346873 4.959111 3.284768 6.204976 5.880776 0.000000 4.556819 6.003861 4.387189 3.397848 5.979469 5.987437 1.496693 0.000000 3.513602 4.776696 4.875559 2.833942 6.656042 6.190744 1.525038 2.630616 0.000000 4.576934 6.148742 6.036011 4.202596 7.633974 7.215941 1.509367 2.607647 1.509807 0.000000 5.373125 6.990106 5.228363 4.622092 6.107499 6.273319 2.602324 1.511152 4.007393 3.678122 0.000000 4.489049 5.813612 3.808336 3.417177 4.782737 5.022589 2.600836 1.508820 3.720697 3.984643 1.512304 0.000000 4.268341 4.909582 4.179011 2.423106 6.866616 6.562779 2.638869 3.082886 1.497052 2.625738 4.593681 4.069481 0.000000 4.085664 4.230137 2.895876 1.414908 5.963714 5.784156 3.356410 3.450406 2.524036 3.830871 4.878346 3.942633 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0385,.1755,2.4535;-1.5347,-1.9616,2.26;-.4392,-1.377,-2.1019;.3844,-.833,-.0342;-4.0772,.056,-.6643;-3.8621,-.0715,.6574;1.598,2.1097,.7766;1.456,2.3223,-.6981;2.2249,.8346,1.3306;2.9605,2.1498,1.4247;.859,3.6098,-1.2174;.0856,2.315,-1.3294;2.6939,-.2658,.4304;1.7612,-1.0842,-.2422;4.054,-.5276,.2496;2.198,-2.1319,-1.0599;4.4946,-1.5613,-.5753;3.5607,-2.3633,-1.228;-.6171,-.9702,-.951;-1.9718,-.5785,-.4995;-2.5902,-.4508,.7738;-2.9829,-.243,-1.3894;-2.0804,-.6991,2.1475;-5.3817,.4845,-1.153;.7733,2.5069,1.3622;2.2547,1.8949,-1.2961;1.7802,.4836,2.2595;3.8098,2.2926,.7651;3.0649,2.6087,2.4013;1.2758,4.0405,-2.1212;.5208,4.3362,-.4855;-.7652,2.1791,-.6706;-.0268,1.8594,-2.3066;4.7767,.0961,.7637;1.4743,-2.7602,-1.5584;5.5566,-1.7402,-.7023;.1702,-.2813,.7846;3.8873,-3.1766,-1.8667;-2.976,-.1943,-2.4663;-2.8495,-.5809,2.9094;-6.15,-.1914,-.7763;-5.5856,1.501,-.8135;-5.3684,.4557,-2.2412; 0.3604554 0.1697650 0.1589963 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= 1107 RedAO= T EigKep= 1.09D-06 NBF= 1107 NBsUse= 1102 1.00D-06 EigRej= 9.36D-07 NBFU= 1102 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= 1231 1231 1231 1231 1231 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1136.85327821934 -1136.92300285511 -0.069724635773 -1136.92306108339 -0.000058228276 -1136.92336682009 -0.000305736702 -1136.92339521511 -0.000028395022 -1136.92339920526 -0.000003990150 -1136.92339980375 -0.000000598491 -1136.92339983322 -0.000000029473 -1136.92339983474 -0.000000001516 -1136.92339983467 0.000000000069 -1136.92339983461 0.000000000055 -1136.92339983 11 1.131846362581e+03 -6.921072264277e+03 2.520006969228e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827993770 LenY= 2826427518 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.95959 0.96620 0.97320 0.97699 0.98827 0.99275 0.99593 1.00214 1.00429 1.01543 1.01686 1.02282 1.02828 1.03392 1.03837 1.04530 1.04919 1.06265 1.06525 1.06737 1.06865 1.07798 1.08569 1.08913 1.09310 1.09923 1.10775 1.11191 1.11595 1.11913 1.12512 1.12708 1.13199 1.13724 1.13927 1.14792 1.15174 1.15875 1.16102 1.16987 1.17169 1.17939 1.18404 1.18899 1.19356 1.19806 1.19998 1.20570 1.20855 1.21534 1.21975 1.22287 1.22632 1.23260 1.23505 1.23776 1.24292 1.24621 1.24649 1.25055 1.25854 1.26134 1.26861 1.27029 1.27320 1.27418 1.27935 1.28485 1.28604 1.29088 1.29527 1.30083 1.30580 1.31020 1.31674 1.32099 1.32641 1.33071 1.33420 1.34089 1.34246 1.34737 1.35046 1.35099 1.36008 1.36532 1.36920 1.37178 1.37280 1.37577 1.38506 1.38822 1.38956 1.39533 1.40424 1.40545 1.40913 1.41140 1.41638 1.42333 1.42789 1.43487 1.43658 1.44212 1.44393 1.44691 1.45343 1.45751 1.46640 1.46827 1.47523 1.48083 1.48271 1.48666 1.48902 1.49515 1.49553 1.50013 1.50594 1.51147 1.51465 1.52261 1.52801 1.53396 1.53836 1.54519 1.54936 1.55586 1.55912 1.56971 1.57694 1.58848 1.59207 1.59251 1.59816 1.61110 1.61393 1.62119 1.62371 1.62685 1.63567 1.63971 1.64699 1.65722 1.66010 1.67052 1.67498 1.67661 1.68044 1.68691 1.68965 1.69567 1.71065 1.71836 1.72151 1.73545 1.74909 1.75374 1.75711 1.76339 1.77327 1.77629 1.79108 1.80091 1.80897 1.81731 1.82222 1.83046 1.84043 1.84342 1.84636 1.86214 1.86905 1.88081 1.88561 1.89575 1.89877 1.90569 1.91413 1.91807 1.93516 1.94440 1.94739 1.95600 1.96329 1.97083 1.98290 1.99158 1.99738 2.00586 2.01401 2.01944 2.02658 2.03951 2.04576 2.05421 2.06734 2.06984 2.08027 2.08464 2.09160 2.09468 2.09800 2.11568 2.12461 2.13137 2.13805 2.15506 2.15886 2.16566 2.16765 2.19026 2.20285 2.21049 2.22431 2.23040 2.24069 2.24263 2.25003 2.25940 2.26800 2.27452 2.27989 2.29700 2.30124 2.30520 2.31833 2.32921 2.33427 2.34084 2.35361 2.36327 2.36632 2.37734 2.38370 2.39742 2.41405 2.42296 2.42676 2.44386 2.45672 2.45787 2.47743 2.48013 2.48884 2.51023 2.52759 2.52924 2.53719 2.54449 2.56127 2.56863 2.57533 2.59469 2.60955 2.62555 2.64218 2.65873 2.67654 2.69097 2.69964 2.70926 2.71531 2.73308 2.73884 2.74415 2.75668 2.76966 2.78171 2.79077 2.79611 2.80310 2.81289 2.82137 2.82885 2.83338 2.84816 2.85118 2.86050 2.87249 2.88381 2.89284 2.89819 2.90556 2.91354 2.91400 2.91914 2.92246 2.93310 2.93817 2.94568 2.94611 2.95263 2.96441 2.97252 2.98319 2.98634 2.99513 2.99752 3.00481 3.00941 3.01329 3.02117 3.03125 3.03579 3.03949 3.05259 3.06307 3.07023 3.07970 3.08145 3.08620 3.09986 3.10327 3.11408 3.12893 3.13505 3.14369 3.14903 3.15511 3.16271 3.16569 3.18210 3.18458 3.19683 3.20392 3.20928 3.21306 3.21738 3.22354 3.23305 3.24013 3.24554 3.25843 3.26109 3.26991 3.27433 3.27840 3.27979 3.28555 3.29878 3.30096 3.31992 3.32095 3.32619 3.33770 3.34967 3.35037 3.35501 3.36717 3.38262 3.38669 3.38994 3.39863 3.40774 3.42261 3.42844 3.43041 3.43480 3.43760 3.45539 3.46007 3.46622 3.46876 3.48024 3.48441 3.49459 3.50721 3.50899 3.52109 3.52922 3.53120 3.53770 3.55079 3.55943 3.56654 3.57729 3.58771 3.58999 3.59637 3.60095 3.61085 3.61727 3.63085 3.63634 3.64837 3.65423 3.66507 3.67469 3.68143 3.69446 3.70413 3.71671 3.71920 3.73008 3.73173 3.74348 3.76318 3.76796 3.76989 3.79406 3.80398 3.81416 3.81629 3.81985 3.82720 3.83559 3.84607 3.85444 3.86240 3.87838 3.90742 3.92393 3.93271 3.95092 3.96205 3.96517 3.97431 3.97904 3.98470 3.99917 4.00947 4.02530 4.02854 4.03499 4.04038 4.05801 4.07289 4.07821 4.09079 4.10109 4.11231 4.11679 4.13325 4.14131 4.16378 4.16715 4.17839 4.18052 4.19112 4.19839 4.21425 4.22615 4.22951 4.24591 4.25550 4.25627 4.25914 4.27215 4.28647 4.29154 4.30481 4.30800 4.31930 4.32473 4.33600 4.34249 4.34880 4.36416 4.37080 4.37993 4.38529 4.40199 4.40923 4.41521 4.42657 4.42965 4.43964 4.44305 4.45827 4.46134 4.46781 4.47247 4.48640 4.49422 4.50422 4.50953 4.51268 4.52663 4.52903 4.53901 4.54644 4.55285 4.55957 4.56233 4.56659 4.58449 4.59160 4.60962 4.61715 4.63083 4.65406 4.66140 4.66595 4.68307 4.69379 4.70009 4.71428 4.72748 4.73240 4.74325 4.74839 4.76214 4.76660 4.77266 4.79188 4.79874 4.81457 4.81895 4.83538 4.84991 4.85391 4.86290 4.87557 4.88325 4.91138 4.92208 4.92645 4.93969 4.94364 4.95051 4.96632 4.98534 5.00190 5.00442 5.06565 5.08443 5.10006 5.13319 5.14237 5.15947 5.16459 5.17852 5.19131 5.23633 5.24556 5.25066 5.26874 5.29276 5.33960 5.35959 5.38691 5.39495 5.40984 5.43531 5.45741 5.47201 5.48776 5.54611 5.61041 5.61681 5.65474 5.66298 5.68412 5.71826 5.72060 5.74793 5.76068 5.76876 5.77212 5.78626 5.80854 5.81377 5.82796 5.83946 5.88096 5.89593 5.94125 5.97966 5.99680 6.06016 6.12519 6.18167 6.23020 6.28336 6.31421 6.39391 6.45766 6.51176 6.52735 6.56945 6.60604 6.61754 6.62147 6.62955 6.64072 6.64372 6.68753 6.71147 6.73568 6.75140 6.77641 6.83197 6.86790 6.89646 6.90698 6.92328 7.01983 7.09457 7.10549 7.14881 7.17484 7.19726 7.19961 7.20768 7.21575 7.21892 7.26231 7.28215 7.29928 7.30710 7.31637 7.32773 7.33660 7.34283 7.34808 7.35902 7.37714 7.38217 7.38657 7.39988 7.41887 7.43322 7.44133 7.45743 7.46754 7.47267 7.47635 7.48897 7.49372 7.55384 7.56197 7.57060 7.57931 7.58518 7.60177 7.60895 7.63912 7.65457 7.66329 7.67884 7.69151 7.69621 7.72020 7.73366 7.74728 7.75474 7.77725 7.81251 7.82155 7.87579 7.88010 7.89473 7.92668 7.94077 7.94347 7.94929 7.95624 7.96807 7.97994 7.99863 8.00577 8.02104 8.04843 8.05215 8.07382 8.09321 8.10146 8.13826 8.16746 8.21036 8.22708 8.28688 8.29364 8.34552 8.34980 8.36020 8.41240 8.45118 8.46119 8.49389 8.50743 8.52872 8.55209 8.64517 8.70706 8.84688 8.92893 8.94894 8.99216 9.08836 9.39196 10.16641 10.46401 10.48195 10.50800 10.58090 10.68556 10.77685 10.80130 10.86914 10.96303 11.03140 11.25792 11.41345 11.46185 12.19460 14.43893 14.50314 14.68633 14.85559 15.12430 19.31768 19.34176 19.36718 19.39247 19.41486 19.43221 19.45749 19.47319 19.68250 19.78169 24.12762 24.36442 24.36841 24.39183 24.45629 24.62088 24.67250 24.68613 24.70046 24.81597 24.96486 25.00706 25.15306 25.24189 25.36521 25.41460 25.47631 25.78776 36.14080 36.19152 36.24227 50.46768 67.01879 67.02771 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.456591 -0.439428 -0.828346 -0.634582 -0.426225 -0.708437 0.085208 -0.107338 -0.355670 -0.417506 -0.370388 -0.471893 0.793101 0.111603 -0.311015 0.015608 -0.394891 -0.254407 0.821373 -0.068261 0.135331 0.049531 0.955595 -0.056300 0.131409 0.140126 0.160015 0.169931 0.162000 0.163274 0.157027 0.200937 0.165838 0.151381 0.154716 0.152160 0.367150 0.150197 0.227356 0.191587 0.160925 0.160503 0.167395 -0.00000 -4.3464 3.7119 0.3257 5.7250 -105.4366 -145.7122 -141.8466 -3.4887 11.1621 -0.7979 25.5619 -14.7137 -10.8482 -3.4887 11.1621 -0.7979 -155.9996 -9.8274 43.9623 -5.1133 7.7387 -59.8083 -40.1978 15.7615 3.6155 18.2228 -5335.1290 -2348.2870 -1533.7993 -95.0209 292.7058 -22.3768 37.2528 -8.7733 -52.1996 -1442.1258 -1217.2590 -657.1436 12.1244 -48.0792 9.1034 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-216 APULGAR 2022-10-04T00:00:00.000 0 Single Point sedaxane_cisCONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1136.9233998 RMSD=5.239e-09 Dipole=1.7556517,1.3554923,0.391953 Quadrupole=19.3575886,-10.8841399,-8.4734487,-1.5348296,7.9659655,-0.7705142 PG=C01 [X(C18H19F2N3O1)] 0 0.986585447 1.0472079841 -2.2367479579 0 1.4141155693 -1.015639179 -2.8789186452 0 0.3961068838 -2.1004681247 1.4053698591 0 -0.4361678409 -0.7922496674 -0.2815170041 0 4.0604048653 -0.3234039437 0.5276959757 0 3.8237650328 0.0653176055 -0.7381553638 0 -1.5620657511 2.2683058995 0.1122523201 0 -1.3937479511 1.9022617937 1.5536994566 0 -2.2381448017 1.3150487132 -0.8675225471 0 -2.9309088469 2.5861225585 -0.4386096537 0 -0.747614569 2.8809718022 2.5067039159 0 -0.0161412863 1.6210165309 2.1010910241 0 -2.7314956647 -0.0320316472 -0.4395705362 0 -1.8176924288 -1.0680604982 -0.150048694 0 -4.0970575659 -0.3078837087 -0.3377164082 0 -2.2781284815 -2.3359046311 0.2207531729 0 -4.560800657 -1.5653726353 0.0451045242 0 -3.6454030405 -2.5786879271 0.3223836666 0 0.572262188 -1.2924213789 0.4900468934 0 1.9330772038 -0.7936911496 0.1871090077 0 2.538636828 -0.2087592421 -0.958031126 0 2.9664008372 -0.8467652057 1.1124729184 0 2.0028155614 0.0954992004 -2.3104243767 0 5.3847146463 -0.1458311863 1.1097933243 0 -0.7324481681 2.8365188409 -0.2996321097 0 -2.198223157 1.3007444066 1.964931025 0 -1.8175895228 1.3310976213 -1.8708510857 0 -3.7662652174 2.4899368794 0.2467913871 0 -3.0328930495 3.3835576518 -1.1658918723 0 -1.1380112149 2.9474066282 3.5163149782 0 -0.3952023164 3.821671659 2.0961800953 0 0.8209133056 1.723207748 1.419104786 0 0.0939006387 0.8261735099 2.8300697518 0 -4.8053545863 0.482520398 -0.5594751637 0 -1.5691856062 -3.1247086601 0.4261736146 0 -5.6263697133 -1.7517712768 0.1212216506 0 -0.2145549088 0.0230766313 -0.8355976025 0 -3.9903629207 -3.5647834626 0.6135028392 0 2.9752732311 -1.2097353471 2.127481139 0 2.7653688745 0.473859508 -2.9896297546 0 6.125115629 -0.6479793348 0.4863941418 0 5.6176656637 0.9179215946 1.1753461785 0 5.3847280724 -0.584655204 2.1060334072