Gaussian 16 GINC-DEPAZ12 APULGAR Optimization sedaxane_trans CONF2 octanol EM64L-G16RevC.01 24-Dec-2021 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 312.20890639999976 0 1 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:1.0569,-1.2859,2.558;.9284,.8458,2.1216;.2469,-2.4718,-1.3879;-.5846,-.7725,-.1154;3.8943,-.568,-.6386;3.6388,-.2108,.6108;-1.5398,2.2653,-.5844;-.2577,2.9697,-.2996;-2.2004,1.4205,.477;-2.8258,2.709,.0367;1.0119,2.4965,-.9416;.3935,3.7948,-1.3668;-2.7983,.1031,.1246;-1.9661,-.9894,-.1808;-4.1744,-.0803,.1092;-2.5294,-2.2243,-.4983;-4.739,-1.3066,-.2107;-3.9088,-2.3731,-.5132;.4168,-1.5051,-.6651;1.7762,-1.0224,-.3566;2.3615,-.4693,.8026;2.8207,-1.0732,-1.2555;1.7906,-.2178,2.1485;5.2208,-.3946,-1.1822;-1.6233,1.8763,-1.5962;-.1667,3.3457,.715;-1.7232,1.4567,1.4551;-3.7239,2.6672,-.5673;-2.799,3.5383,.7333;.9527,1.6628,-1.6316;1.925,2.5255,-.3606;.8817,4.7165,-1.0759;-.0842,3.8335,-2.3388;-4.8155,.7579,.3527;-1.9081,-3.0746,-.7282;-5.8145,-1.4255,-.2194;-.3144,.1123,.2858;-4.3296,-3.3388,-.7622;2.8513,-1.4166,-2.2768;2.5637,-.0065,2.8876;5.4873,.66,-1.1937;5.9443,-.9437,-.5837;5.2383,-.7762,-2.1984; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-2989430/Gau-2162.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-2989430/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_trans/octanol #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization sedaxane_trans CONF2 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 1.359 1.3694 1.219 1.3999 1.357 1.0084 1.3243 1.3373 1.444 1.3172 1.4904 1.5089 1.4955 1.0872 1.4994 1.4979 1.0858 1.4984 1.489 1.0889 1.0832 1.0833 1.4996 1.0838 1.0827 1.0828 1.0837 1.4069 1.3884 1.394 1.3875 1.083 1.3874 1.0779 1.3851 1.082 1.0824 1.4752 1.4114 1.379 1.4835 1.0779 1.0902 1.0879 1.0877 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 128.7311 114.7646 115.9212 112.4718 119.9982 127.5298 105.754 120.4531 121.3388 114.3967 114.8813 115.2561 119.8299 119.8797 114.478 116.0016 116.0144 120.3038 114.9226 121.5805 114.7235 114.7088 118.029 118.2283 118.4703 117.3247 114.1165 117.9779 118.4183 117.5763 118.4754 114.0994 118.2583 117.8455 118.3511 117.8409 114.1567 120.0611 121.1624 118.7694 116.9549 123.14 119.8877 121.5141 118.8171 119.6687 119.9531 120.9616 119.0841 119.1443 120.2279 120.6274 120.7289 118.995 120.2758 124.4346 120.7944 114.7483 133.0122 123.3402 103.6297 111.0674 118.1673 130.6851 107.0645 122.3182 130.6074 106.0481 110.3629 109.3238 110.8606 108.017 112.0221 110.2116 110.0792 108.9659 109.403 109.0791 109.0777 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -161.6526 19.8655 9.1377 -169.3441 3.982 -177.7459 -166.7191 11.5531 -1.0757 179.1025 1.1808 -179.8525 -179.0138 -0.0472 -62.3638 58.3996 177.9771 117.8439 -121.3927 -1.8152 0.5444 177.6357 108.9752 179.4368 -35.7414 -179.9617 -109.5001 35.3217 -34.4028 36.0587 -179.1194 -137.9997 5.6537 5.2126 148.866 141.9542 -2.2546 -3.3306 -147.5395 2.0635 -142.3416 146.267 1.8619 142.4689 -1.5672 -1.8373 -145.8734 -1.1354 142.3178 -146.5458 -3.0926 72.1006 -108.8774 142.9593 -38.0186 -71.6255 107.3965 -143.9401 0.2411 -0.1045 144.0767 0.8806 179.4145 -178.1647 0.3692 -179.6261 0.4258 -0.5917 179.4601 178.4693 -1.1239 0.0301 -179.5631 0.4042 -179.7987 -179.648 0.1491 -0.2241 179.9807 179.3767 -0.4185 0.0116 179.8042 -179.7846 0.0079 -143.7184 34.4761 37.9406 -143.8649 178.586 1.968 0.138 -176.48 -179.4027 1.7477 -0.761 -179.6107 -132.4052 110.4013 -10.3412 44.0146 -73.1789 166.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2139.2444307394 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= 1.32D-06 NBF= 642 NBsUse= 638 1.00D-06 EigRej= 9.41D-07 NBFU= 638 Berny optimization. local minimum Step number 24 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00235 0.00353 0.00552 0.00729 0.01543 0.01650 0.01712 0.01796 0.01971 0.02001 0.02012 0.02136 0.02170 0.02222 0.02233 0.02255 0.02269 0.02273 0.02279 0.02298 0.02384 0.02472 0.02519 0.03088 0.03148 0.03191 0.03202 0.03557 0.03669 0.03920 0.04057 0.04438 0.04727 0.05444 0.07667 0.07725 0.07847 0.08395 0.10086 0.10134 0.10572 0.10608 0.10893 0.11111 0.11859 0.15288 0.15645 0.15768 0.15938 0.15966 0.16000 0.16004 0.16005 0.16014 0.16034 0.16082 0.16142 0.16165 0.16867 0.17410 0.18318 0.22014 0.22535 0.23169 0.23326 0.23721 0.24042 0.24332 0.24723 0.24987 0.25084 0.25915 0.26294 0.26659 0.27580 0.27764 0.28695 0.31564 0.32262 0.32605 0.33174 0.33508 0.34185 0.34741 0.34839 0.34985 0.35055 0.35131 0.35148 0.35310 0.35366 0.35551 0.35557 0.35599 0.35625 0.35646 0.35669 0.35709 0.35727 0.35817 0.36252 0.36618 0.37821 0.39059 0.40724 0.43870 0.45544 0.45993 0.46510 0.47011 0.47579 0.48083 0.48368 0.49299 0.51070 0.52183 0.54386 0.56112 0.58376 0.62526 0.83666 0.97962 -3.19156440e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 2.60847 2.63287 2.33111 2.67380 2.57748 1.90965 2.54194 2.54607 2.75432 2.51747 2.82653 2.86958 2.85310 2.05433 2.85499 2.85466 2.05322 2.85354 2.82582 2.05745 2.04872 2.04989 2.85803 2.04918 2.04868 2.04937 2.05063 2.66753 2.63922 2.64221 2.63487 2.04916 2.63203 2.04225 2.63361 2.04924 2.04933 2.79685 2.68450 2.62178 2.81020 2.03741 2.05779 2.06092 2.06112 2.05692 2.22089 2.01403 2.02747 1.95867 2.09320 2.23129 1.83984 2.10297 2.12119 1.99588 2.00172 2.01186 2.08938 2.09434 1.99602 2.02549 2.02689 2.10040 1.99507 2.13208 2.00590 1.99803 2.05722 2.05785 2.06168 2.04783 2.00138 2.04753 2.06594 2.05471 2.06745 1.99737 2.06441 2.04911 2.06410 2.05347 2.00007 2.09224 2.12675 2.06417 2.05655 2.12226 2.10393 2.11931 2.07222 2.09163 2.09291 2.09088 2.09939 2.08679 2.09545 2.10094 2.09916 2.08362 2.10039 2.16092 2.10835 2.01374 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0.00004 -0.00002 -0.00002 0.00005 0.00000 0.00005 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00007 -0.00023 -0.00023 -0.00021 -0.00024 -0.00024 -0.00022 -0.00020 -0.00020 -0.00018 0.00007 0.00003 0.00005 0.00001 -0.00000 0.00001 -0.00005 -0.00003 0.00001 -0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00003 -0.00004 -0.00003 0.00024 0.00027 0.00025 0.00027 0.00030 0.00033 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00004 -0.00002 -0.00002 -0.00004 0.00001 -0.00001 0.00004 0.00004 0.00002 0.00002 0.00001 0.00000 0.00003 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00011 -0.00003 0.00007 -0.00006 -0.00008 -0.00018 0.00004 -0.00006 0.00005 0.00010 -0.00005 -0.00000 -0.00017 -0.00015 -0.00015 -0.00006 -0.00004 -0.00004 2.60850 2.63289 2.33112 2.67380 2.57748 1.90965 2.54196 2.54606 2.75432 2.51747 2.82652 2.86961 2.85311 2.05433 2.85500 2.85466 2.05322 2.85354 2.82581 2.05745 2.04872 2.04989 2.85804 2.04917 2.04868 2.04937 2.05062 2.66755 2.63921 2.64220 2.63488 2.04916 2.63204 2.04225 2.63360 2.04924 2.04933 2.79686 2.68450 2.62178 2.81019 2.03741 2.05779 2.06092 2.06112 2.05693 2.22091 2.01401 2.02746 1.95868 2.09318 2.23130 1.83982 2.10296 2.12121 1.99589 2.00171 2.01185 2.08937 2.09435 1.99602 2.02549 2.02689 2.10039 1.99504 2.13211 2.00588 1.99805 2.05722 2.05784 2.06170 2.04781 2.00139 2.04753 2.06592 2.05471 2.06743 1.99739 2.06440 2.04910 2.06409 2.05347 2.00009 2.09221 2.12678 2.06417 2.05653 2.12228 2.10393 2.11932 2.07223 2.09162 2.09291 2.09089 2.09939 2.08680 2.09544 2.10094 2.09916 2.08362 2.10039 2.16093 2.10833 2.01376 2.32432 2.14786 1.81101 1.94097 2.04558 2.29589 1.87417 2.13298 2.27594 1.83489 1.94120 1.89803 1.93884 1.88047 1.96477 1.91186 1.91195 1.89431 1.91577 1.91473 1.91507 -2.55531 0.61828 0.35852 -2.75107 0.02391 -3.13781 -2.88842 0.23305 -0.01466 3.13291 0.01533 -3.14048 -3.13281 -0.00544 -1.04963 1.05263 -3.13986 2.09896 -2.08197 0.00873 0.00826 3.11318 1.90738 3.13785 -0.61362 -3.13409 -1.90361 0.62810 -0.58846 0.64202 -3.10946 -2.39141 0.09223 0.10242 2.58606 2.48528 -0.03714 -0.05532 -2.57773 0.03116 -2.48064 2.54214 0.03034 2.49208 -0.02516 -0.02934 -2.54659 -0.01971 2.49361 -2.57325 -0.05993 1.26758 -1.88076 2.51225 -0.63608 -1.21501 1.91985 -2.52647 -0.00253 -0.00032 2.52362 0.02475 3.13469 -3.11035 -0.00040 3.13829 0.00233 -0.00994 3.13729 3.11885 -0.02047 0.01011 -3.12920 0.01048 -3.13548 -3.13681 0.00042 -0.00967 3.13850 3.12963 -0.00538 -0.00049 3.13446 -3.13771 -0.00276 -2.68130 0.45861 0.47976 -2.66351 3.14071 0.04271 0.00057 -3.09744 3.13361 0.00782 -0.00924 -3.13503 -2.19433 2.05144 -0.05922 0.90157 -1.13584 3.03669 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.001249 0.000226 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.119584e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 1.3803 1.3933 1.2336 1.4149 1.3639 1.0105 1.3451 1.3473 1.4575 1.3322 1.4957 1.5185 1.5098 1.0871 1.5108 1.5106 1.0865 1.51 1.4954 1.0888 1.0841 1.0848 1.5124 1.0844 1.0841 1.0845 1.0851 1.4116 1.3966 1.3982 1.3943 1.0844 1.3928 1.0807 1.3936 1.0844 1.0845 1.48 1.4206 1.3874 1.4871 1.0781 1.0889 1.0906 1.0907 1.0885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 43 127.2478 115.3954 116.1654 112.2237 119.9315 127.8438 105.4152 120.4914 121.5355 114.3553 114.6902 115.271 119.7127 119.9968 114.3638 116.052 116.1322 120.3441 114.3091 122.159 114.9294 114.4789 117.8703 117.906 118.1258 117.3319 114.6707 117.3149 118.3696 117.7259 118.4563 114.4408 118.2818 117.4052 118.2645 117.6554 114.5957 119.8767 121.8539 118.2684 117.8314 121.5966 120.5463 121.4278 118.7297 119.8417 119.9149 119.7986 120.2863 119.5645 120.0602 120.3748 120.2732 119.3825 120.3432 123.8117 120.7993 115.3788 133.1727 123.0636 103.7636 111.2084 117.2034 131.5453 107.3819 122.2102 130.4018 105.1317 111.2221 108.7491 111.0886 107.743 112.5714 109.5415 109.5467 108.5364 109.7651 109.7059 109.7254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -146.4039 35.4305 20.548 -157.6176 1.3714 -179.7838 -165.4941 13.3507 -0.8386 179.5035 0.8759 -179.9363 -179.4996 -0.3117 -60.1386 60.3119 -179.8999 120.2625 -119.2871 0.5011 0.4742 178.368 109.298 179.7989 -35.1457 -179.5564 -109.0555 35.9999 -33.7045 36.7964 -178.1483 -137.0214 5.2827 5.8658 148.1699 142.3962 -2.1283 -3.167 -147.6914 1.7844 -142.1299 145.6541 1.7397 142.7844 -1.4419 -1.6818 -145.9081 -1.1309 142.8711 -147.434 -3.432 72.6128 -107.775 143.9273 -36.4605 -69.6317 109.9805 -144.7563 -0.1451 -0.0195 144.5917 1.4188 179.6045 -178.2072 -0.0215 179.8119 0.1357 -0.5699 179.7539 178.6945 -1.1746 0.5781 -179.291 0.5994 -179.6498 -179.7279 0.0229 -0.554 179.8233 179.3145 -0.3082 -0.0269 179.5922 -179.7769 -0.1578 -153.6334 26.2782 27.484 -152.6043 179.954 2.4572 0.0303 -177.4666 179.54 0.4423 -0.5264 -179.624 -125.7163 117.5476 -3.3842 51.6598 -65.0763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0469907969 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 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4.276092 1.084377 2.233665 4.428138 4.203823 5.687090 5.330303 6.562153 6.405276 3.185682 2.996698 3.524976 3.254217 4.325151 4.800373 2.578140 3.100349 4.091812 4.910121 4.829388 0.000000 4.963396 3.246777 5.170560 4.148859 3.679454 3.415333 3.494553 2.239268 4.373858 4.801239 1.084117 2.241697 5.341870 5.242356 6.670778 6.498618 7.697225 7.617774 4.190989 3.481175 3.243556 3.748207 3.745629 4.520764 3.818488 2.503377 4.224695 5.681628 4.984253 1.823182 0.000000 7.163470 5.146048 6.958587 5.796918 6.092943 5.945344 3.499409 2.238413 4.798962 4.390325 2.239833 1.084481 6.051535 6.463205 7.110676 7.779046 8.320987 8.610244 6.122211 5.793362 5.734260 6.031630 6.030290 6.726130 3.843743 2.503248 4.895023 5.100243 4.291724 3.120016 2.542524 0.000000 7.329959 5.557856 6.056643 5.198893 6.164327 6.288896 2.777941 2.229020 4.290312 3.815086 2.233478 1.085144 5.256839 5.643163 6.193845 6.821855 7.278310 7.549612 5.467409 5.499109 5.882388 5.720339 6.392790 6.901174 2.615246 3.103116 4.777451 4.231523 4.120064 2.520578 3.120895 1.825719 0.000000 6.851434 6.047476 6.146160 4.557976 8.942604 8.620245 3.747429 5.143355 2.725795 2.838592 6.248465 6.310027 2.140633 3.391689 1.084370 3.868131 2.150506 3.392175 5.767966 6.899661 7.380948 8.045115 7.047942 10.311307 3.904269 5.379781 3.405322 2.401721 3.512320 6.170375 7.040532 7.133110 6.276019 0.000000 4.739766 5.432640 2.456408 2.689989 6.305281 6.332336 5.360735 6.265038 4.665578 5.934530 6.264297 7.276258 3.416749 2.150520 3.864434 1.080714 3.396697 2.150838 2.824552 4.204426 5.157005 5.167026 5.394953 7.634379 5.049198 6.775491 5.012903 6.066821 6.853538 5.574201 6.745539 8.279623 7.343103 4.948781 0.000000 7.601082 7.463552 6.195549 5.291346 9.799080 9.628102 5.681456 7.112363 4.679728 5.151717 7.919348 8.224353 3.412359 3.877116 2.152862 3.400634 1.084410 2.155590 6.236695 7.619328 8.339516 8.717858 8.137000 11.181300 5.513150 7.487987 5.319850 4.648816 5.947755 7.556631 8.703740 9.168078 8.083104 2.477094 4.295134 0.000000 2.929010 2.119291 3.146915 1.010544 4.443970 4.001114 2.822019 3.078461 2.406505 3.772573 3.163683 4.299261 2.558168 2.061451 3.934383 3.305009 4.711271 4.456795 2.024136 2.494651 2.752423 3.779958 2.701500 5.864195 3.126575 3.345079 2.265259 4.508671 4.372517 2.973508 3.456646 5.118260 4.793491 4.629970 3.646347 5.775847 0.000000 6.736648 7.215256 4.728617 4.596256 8.699226 8.681806 6.292558 7.545013 5.389926 6.335598 7.918941 8.610150 3.894714 3.395281 3.395699 2.144327 2.155298 1.084460 5.109385 6.550656 7.444490 7.534824 7.467720 10.036080 5.956711 8.031387 5.919481 6.096974 7.261334 7.313196 8.578553 9.634326 8.517318 4.293205 2.469948 2.489830 5.403037 0.000000 5.240015 5.315004 2.888188 4.179092 2.127496 3.250099 5.921318 5.657240 6.422029 7.363576 4.420683 5.716082 6.344133 5.318830 7.545343 5.766652 7.869216 7.071611 2.923877 2.241928 3.274153 1.078149 4.728404 2.826318 5.515666 6.329929 6.586920 7.885601 8.068595 3.563317 4.389684 6.430149 5.879648 8.387864 5.315289 8.899439 4.469456 7.610812 0.000000 2.014298 2.012868 5.581148 4.372961 3.831581 2.521284 5.881439 5.220218 5.603545 6.759660 4.820196 6.112164 6.091679 5.567555 7.376183 6.495057 8.106250 7.714438 4.458882 3.517737 2.154147 4.313470 1.088935 4.902415 6.440814 4.874724 4.838033 7.736455 6.875442 5.061061 4.137709 6.391627 7.011801 7.957720 6.442851 9.131745 3.733009 8.503253 5.390424 0.000000 6.127104 5.743403 6.112041 6.424466 2.092164 2.727572 7.337764 6.348506 8.023634 8.769818 4.925164 6.060445 8.518820 7.798043 9.887705 8.619511 10.549625 9.972277 5.573031 4.190859 3.897319 3.210488 5.065695 1.090593 7.321881 6.631326 7.832368 9.563430 9.095801 4.765465 4.179790 6.198823 6.593860 10.540146 8.326493 11.623079 6.150603 10.674357 3.566346 5.031171 0.000000 5.810048 6.085076 5.975109 6.587465 2.092310 2.728855 8.217672 7.421412 8.649714 9.623403 6.080032 7.397753 8.905090 7.963989 10.244672 8.567304 10.724274 9.955916 5.577203 4.193826 3.903121 3.205591 5.058426 1.090699 8.180035 7.682497 8.406689 10.403747 10.030403 5.767945 5.386167 7.671827 7.927975 11.019288 8.079659 11.800679 6.473849 10.529805 3.560099 4.992027 1.784241 0.000000 6.398739 6.389266 5.323603 6.263966 2.077947 3.309735 7.615917 6.915924 8.264993 9.101006 5.464453 6.666170 8.473254 7.554880 9.767740 8.134257 10.224313 9.476884 5.137778 3.955982 4.200513 2.630363 5.607315 1.088477 7.372443 7.407595 8.242161 9.759992 9.616065 4.947299 5.006698 7.040474 6.982206 10.535418 7.680352 11.277302 6.273763 10.044241 2.492251 5.828211 1.781776 1.782078 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:1.2199,-1.5937,2.561;.8606,.5552,2.2395;.2163,-2.109,-1.7501;-.5733,-.8327,-.0175;3.9319,-.4814,-.6775;3.687,-.2691,.628;-1.6034,2.2379,-.4069;-.3278,2.9426,-.0702;-2.2714,1.327,.608;-2.9161,2.6371,.2231;.9611,2.5156,-.7327;.3296,3.8427,-1.0898;-2.8343,.008,.184;-1.9651,-1.056,-.1398;-4.2107,-.2143,.1032;-2.4762,-2.2976,-.5299;-4.7259,-1.4466,-.297;-3.8537,-2.4867,-.6127;.4185,-1.3592,-.7917;1.7932,-.9503,-.4264;2.3939,-.5426,.7947;2.8358,-.899,-1.3403;1.8466,-.4268,2.1726;5.2702,-.2618,-1.2114;-1.6679,1.8951,-1.4365;-.2498,3.2573,.9668;-1.7944,1.3203,1.5866;-3.8055,2.6066,-.3962;-2.9044,3.4333,.9597;.9039,1.7167,-1.4638;1.8698,2.5184,-.1415;.8096,4.7503,-.7405;-.1467,3.9287,-2.061;-4.8853,.5968,.3541;-1.7999,-3.1073,-.764;-5.7986,-1.5931,-.3574;-.3087,-.0653,.5845;-4.2407,-3.4523,-.919;2.8512,-1.1181,-2.3959;2.6118,-.1794,2.9068;5.5584,.7786,-1.0571;5.9777,-.9194,-.7048;5.2588,-.4854,-2.2766; 0.3453133 0.1798494 0.1513754 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= 663 663 663 663 663 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= 1.29D-06 NBF= 642 NBsUse= 639 1.00D-06 EigRej= 7.29D-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= 664 663 664 664 664 MxSgAt= 43 MxSgA2= 43. 1 1.77306587e+00 1.63637263e+00 -5.01550230e-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 -0.008546272 -0.011406938 0.006517683 -0.010957884 0.011469161 0.000561910 -0.003459775 -0.016671937 -0.012351489 0.001081882 0.002384595 0.003088722 0.008939616 -0.000794067 -0.009621619 0.011230874 0.007546147 0.014668310 0.004900490 0.000773278 -0.005073006 -0.003766990 -0.001132464 0.005996955 0.000132924 -0.003825093 0.004274796 -0.007955483 0.006916928 0.000804991 0.007706680 -0.006204815 -0.001215718 0.000715316 0.008717166 -0.005333794 -0.000079779 0.002663668 0.001847803 -0.002539893 -0.000774593 -0.000449065 -0.003781720 0.003511497 0.000971964 0.001575499 -0.005232561 -0.000893098 -0.004734826 -0.000248282 -0.000025668 -0.001821252 -0.004852513 -0.001300103 0.005316022 0.010860898 0.007335866 -0.003915868 -0.001154357 -0.000467316 -0.010503426 -0.001269266 0.004978295 -0.003756612 -0.004251206 -0.010246055 0.014822066 0.001273148 -0.002969951 0.007225313 0.000613244 -0.004047126 0.000328195 -0.000317294 -0.000048854 -0.000305945 -0.000243170 0.000636112 0.000788322 -0.000437011 -0.000384451 -0.000630458 -0.000480126 -0.000367140 0.000526685 0.001019031 0.000533940 -0.000610344 -0.000933108 0.000152333 0.000858683 -0.000104173 0.000657932 0.000679188 0.001102738 0.000301549 -0.000859006 -0.000216441 -0.000858808 -0.000329979 0.001001467 0.000182255 0.002116971 0.000419562 -0.000037606 -0.001646543 -0.000242320 -0.000052147 0.001799399 0.002049278 0.001481484 -0.000651765 -0.001494563 -0.000347135 -0.000060001 -0.000215921 -0.000111401 -0.000141439 -0.000128075 0.000731945 -0.000068200 0.002322254 0.000572384 0.000938434 -0.001143509 0.001875950 -0.000559098 -0.000870258 -0.001971629 0.016671937 0.004776718 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1136.84858119448 -1136.84858275466 -0.000001560179 -1136.84858275860 -0.000000003937 -1136.84858277168 -0.000000013084 -1136.84858277171 -0.000000000025 -1136.84858277179 -0.000000000083 -1136.84858277188 -0.000000000091 -1136.84858277192 -0.000000000034 -1136.84858277 8 1.132201580689e+03 -6.909314357067e+03 2.513729700991e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245822358 LenY= 4245378136 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) PT227737.400S 2021-12-24T14:01:18.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 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 -0.099107 -0.096938 -0.419698 -0.005533 0.094013 -0.072269 0.011131 -0.056333 -0.471176 -0.554631 -0.299386 -0.468469 0.748154 0.157256 -0.362235 -0.092725 -0.547363 -0.260790 -0.260699 0.676830 -0.820244 0.077018 -0.128107 -0.265787 0.173891 0.163367 0.217895 0.164629 0.163490 0.171051 0.171773 0.162826 0.161705 0.153732 0.164851 0.153463 0.342373 0.155562 0.182039 0.238937 0.197747 0.199735 0.178021 -0.00000 -24.70155 -24.69965 -19.10439 -14.41596 -14.35709 -14.35508 -10.35027 -10.29649 -10.22673 -10.22649 -10.22179 -10.21203 -10.19763 -10.18705 -10.17981 -10.17785 -10.17510 -10.17397 -10.17342 -10.17325 -10.17131 -10.16757 -10.16425 -10.16352 -1.26503 -1.20816 -1.08086 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0.70789 0.71052 0.71297 0.71993 0.72531 0.72730 0.73525 0.73884 0.74468 0.74675 0.74897 0.75316 0.75527 0.76677 0.77065 0.78403 0.78702 0.79105 0.79362 0.79736 0.81108 0.81289 0.82092 0.82169 0.82594 0.84443 0.84638 0.84989 0.85913 0.86796 0.88105 0.88254 0.88503 0.89654 0.90514 0.91321 0.92025 0.92975 0.94091 0.94440 0.94758 0.96551 0.96820 0.97274 0.98598 0.98906 0.99827 1.00679 1.01807 1.03378 1.04054 1.04507 1.05040 1.05945 1.06659 1.07242 1.08815 1.09635 1.09915 1.10342 1.12336 1.13231 1.14048 1.15081 1.15777 1.16912 1.17998 1.20140 1.21145 1.21863 1.23393 1.24116 1.25169 1.26814 1.28240 1.29721 1.30366 1.30676 1.31464 1.32063 1.33783 1.34410 1.35679 1.36721 1.38664 1.39296 1.40198 1.41067 1.42208 1.43608 1.44161 1.45057 1.47103 1.47581 1.48198 1.48957 1.49888 1.50371 1.51199 1.51507 1.52316 1.52880 1.53296 1.54233 1.54501 1.54875 1.55969 1.56354 1.56634 1.57402 1.58060 1.58273 1.59130 1.59474 1.59562 1.60684 1.61814 1.62906 1.63228 1.64316 1.64788 1.65732 1.66931 1.67078 1.67609 1.68249 1.70189 1.71351 1.71629 1.72137 1.73419 1.74784 1.75093 1.75622 1.75991 1.77277 1.78230 1.78340 1.79464 1.80111 1.80493 1.82082 1.82205 1.83194 1.83319 1.84330 1.84992 1.85257 1.86963 1.87664 1.88857 1.89594 1.90991 1.91605 1.92075 1.92228 1.93644 1.94013 1.94794 1.95743 1.96525 1.96856 1.97286 1.98814 1.99857 2.01375 2.02000 2.03639 2.03800 2.05698 2.06014 2.06491 2.07137 2.07995 2.08511 2.08946 2.09514 2.10493 2.13777 2.14920 2.15774 2.17029 2.17370 2.18363 2.19451 2.20594 2.21460 2.22409 2.23909 2.25990 2.27010 2.27603 2.29223 2.30134 2.32012 2.32617 2.33616 2.35715 2.36377 2.37373 2.38896 2.40078 2.40571 2.42623 2.44252 2.45268 2.46411 2.47962 2.48390 2.48730 2.49083 2.50478 2.51238 2.54707 2.55727 2.57251 2.58738 2.59795 2.60490 2.62432 2.63454 2.63862 2.64696 2.65819 2.66342 2.66996 2.69199 2.69988 2.71350 2.72268 2.72693 2.72890 2.74484 2.75032 2.76122 2.76436 2.78127 2.78507 2.79330 2.79980 2.81185 2.81386 2.82064 2.83014 2.84675 2.85294 2.86772 2.87421 2.88132 2.89091 2.89967 2.90465 2.92770 2.93432 2.94213 2.94451 2.95306 2.96358 2.96592 2.96954 2.98828 3.01164 3.01361 3.03587 3.04062 3.04291 3.05631 3.07130 3.08234 3.09368 3.11117 3.13492 3.16362 3.18172 3.19733 3.21421 3.25096 3.28090 3.30457 3.31745 3.35362 3.36798 3.38119 3.39456 3.42945 3.44088 3.45983 3.50213 3.53069 3.55266 3.56394 3.56988 3.59611 3.61733 3.62693 3.63119 3.68325 3.68633 3.71445 3.73760 3.75978 3.77447 3.78287 3.79069 3.82308 3.83432 3.85157 3.86984 3.88751 3.89960 3.94327 3.95588 4.00988 4.01189 4.02102 4.05582 4.05951 4.08536 4.10756 4.13645 4.16763 4.19691 4.22556 4.28672 4.36088 4.37754 4.43465 4.56079 4.62251 4.63200 4.77875 4.85220 4.88654 4.90160 4.99130 5.11534 5.12367 5.27373 5.44098 5.79650 6.38841 6.40581 6.41253 6.48527 6.58669 6.69761 23.62129 23.67948 23.78873 23.87687 23.89523 23.90617 23.91795 23.92997 23.93337 23.95422 23.96475 23.97174 24.01099 24.01933 24.07083 24.10154 24.11960 24.19362 35.51317 35.58684 35.65592 50.03618 66.77424 66.83534 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 -0.106464 -0.108507 -0.415164 0.081810 0.060697 -0.053875 0.068910 -0.116411 -0.459977 -0.522620 -0.313203 -0.471391 0.875024 -0.038771 -0.391391 -0.094973 -0.558477 -0.140661 -0.752480 1.310108 -1.024142 0.008760 -0.095405 -0.267914 0.169732 0.164174 0.212347 0.164929 0.164511 0.176070 0.172368 0.163920 0.163139 0.154995 0.162654 0.156205 0.323385 0.158512 0.184981 0.247597 0.203651 0.201800 0.181550 -0.00000 1.88527096e+00 1.53766729e+00 -2.72987481e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7919 3.9084 -0.6939 6.2224 -105.7416 -146.7172 -143.4092 -2.4016 -11.3508 -0.1732 26.2144 -14.7612 -11.4532 -2.4016 -11.3508 -0.1732 139.6071 1.5650 31.4705 -3.0526 -21.7086 -58.6418 52.8336 19.8820 20.2765 1.7814 -5285.3003 -2847.1420 -1160.5831 -55.8682 -277.3699 63.5642 22.5446 -3.7986 -17.7559 -1477.1709 -1191.4948 -728.2681 63.3823 25.8272 -41.8077 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1136.8485828 3.89E-9 4.345E-6 19.4717303,-10.8617154,-8.6100149,-3.0768989,-8.1042297,0.2186174 C01[X(C18H19F2N3O1)] 1.9196648 1.4715485 -0.3776527 -0.000003312 -0.000005726 0.000001631 -0.000008761 0.000010662 0.000000204 -0.000000760 -0.000007083 -0.000005319 0.000005400 -0.000007383 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0.000004480 0.000002137 -0.000001159 -0.000000231 0.000002487 -0.000002978 -0.000001979 0.000002107 -0.000000978 -0.000002695 0.000001543 0.000001421 -0.000001298 -0.000000868 0.000000155 -0.000001937 0.000000415 -0.000000270 0.000002019 -0.000001638 0.000000936 -0.000001792 -0.000000741 -0.000001931 0.000003854 -0.000002562 -0.000000077 -0.000000305 0.000000070 -0.000000422 0.000003355 -0.000001564 0.000000732 0.000001681 -0.000002392 -0.000000174 0.000002941 -0.000002943 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:1.1726,-1.3812,2.653;.8619,.7442,2.1668;.1772,-2.2018,-1.6125;-.5919,-.7805,.0132;3.9228,-.5774,-.6441;3.6767,-.261,.64;-1.5529,2.2729,-.6149;-.2637,2.9737,-.325;-2.2452,1.4565,.4622;-2.8594,2.747,-.0252;1.0185,2.4698,-.9453;.4178,3.7791,-1.4062;-2.8349,.1215,.1363;-1.9877,-.9826,-.1002;-4.2155,-.0767,.0642;-2.5242,-2.239,-.3979;-4.7557,-1.3246,-.2442;-3.9051,-2.4042,-.4745;.3915,-1.3856,-.7127;1.7732,-.9797,-.3711;2.3772,-.4932,.8191;2.8207,-1.0207,-1.2799;1.8265,-.261,2.1808;5.2679,-.4279,-1.185;-1.6203,1.8542,-1.6159;-.1834,3.3647,.6855;-1.7728,1.5142,1.4414;-3.7464,2.6885,-.6458;-2.8335,3.5966,.6487;.9471,1.619,-1.6138;1.9244,2.4981,-.3505;.9159,4.7002,-1.124;-.0522,3.8011,-2.384;-4.8733,.7654,.2486;-1.8647,-3.0785,-.5656;-5.8311,-1.4522,-.2998;-.3134,.0246,.5567;-4.3118,-3.3818,-.7088;2.836,-1.3198,-2.3156;2.5936,.0251,2.8987;5.578,.6149,-1.1085;5.9585,-1.0601,-.6254;5.2564,-.7317,-2.2301; Gaussian 16 GINC-DEPAZ12 APULGAR Optimization sedaxane_trans 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 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:1.1726,-1.3812,2.653;.8619,.7442,2.1668;.1772,-2.2018,-1.6125;-.5919,-.7805,.0132;3.9228,-.5774,-.6441;3.6767,-.261,.64;-1.5529,2.2729,-.6149;-.2637,2.9737,-.325;-2.2452,1.4565,.4622;-2.8594,2.747,-.0252;1.0185,2.4698,-.9453;.4178,3.7791,-1.4062;-2.8349,.1215,.1363;-1.9877,-.9826,-.1002;-4.2155,-.0767,.0642;-2.5242,-2.239,-.3979;-4.7557,-1.3246,-.2442;-3.9051,-2.4042,-.4745;.3915,-1.3856,-.7127;1.7732,-.9797,-.3711;2.3772,-.4932,.8191;2.8207,-1.0207,-1.2799;1.8265,-.261,2.1808;5.2679,-.4279,-1.1849;-1.6203,1.8542,-1.6159;-.1834,3.3647,.6855;-1.7728,1.5142,1.4414;-3.7464,2.6885,-.6458;-2.8335,3.5966,.6487;.9471,1.619,-1.6138;1.9244,2.4981,-.3505;.9159,4.7002,-1.124;-.0522,3.8011,-2.384;-4.8733,.7654,.2486;-1.8647,-3.0785,-.5656;-5.8311,-1.4522,-.2998;-.3134,.0246,.5567;-4.3118,-3.3818,-.7088;2.836,-1.3198,-2.3156;2.5936,.0251,2.8987;5.578,.6149,-1.1085;5.9585,-1.0601,-.6254;5.2564,-.7317,-2.2301; Optimization sedaxane_trans 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_trans/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 1.3803 1.3933 1.2336 1.4149 1.3639 1.0105 1.3451 1.3473 1.4575 1.3322 1.4957 1.5185 1.5098 1.0871 1.5108 1.5106 1.0865 1.51 1.4954 1.0888 1.0841 1.0848 1.5124 1.0844 1.0841 1.0845 1.0851 1.4116 1.3966 1.3982 1.3943 1.0844 1.3928 1.0807 1.3936 1.0844 1.0845 1.48 1.4206 1.3874 1.4871 1.0781 1.0889 1.0906 1.0907 1.0885 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 43 127.2478 115.3954 116.1654 112.2237 119.9315 127.8438 105.4152 120.4914 121.5355 114.3553 114.6902 115.271 119.7127 119.9968 114.3638 116.052 116.1322 120.3441 114.3091 122.159 114.9294 114.4789 117.8703 117.906 118.1258 117.3319 114.6707 117.3149 118.3696 117.7259 118.4563 114.4408 118.2818 117.4052 118.2645 117.6554 114.5957 119.8767 121.8539 118.2684 117.8314 121.5966 120.5463 121.4278 118.7297 119.8417 119.9149 119.7986 120.2863 119.5645 120.0602 120.3748 120.2732 119.3825 120.3432 123.8117 120.7993 115.3788 133.1727 123.0636 103.7636 111.2084 117.2034 131.5453 107.3819 122.2102 130.4018 105.1317 111.2221 108.7491 111.0886 107.743 112.5714 109.5415 109.5467 108.5364 109.7651 109.7059 109.7254 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -146.4039 35.4305 20.548 -157.6176 1.3714 -179.7838 -165.4941 13.3507 -0.8386 179.5035 0.8759 -179.9363 -179.4996 -0.3117 -60.1386 60.3119 -179.8999 120.2625 -119.2871 0.5011 0.4742 178.368 109.298 179.7989 -35.1457 -179.5564 -109.0555 35.9999 -33.7045 36.7964 -178.1483 -137.0214 5.2827 5.8658 148.1699 142.3962 -2.1283 -3.167 -147.6914 1.7844 -142.1299 145.6541 1.7397 142.7844 -1.4419 -1.6818 -145.9081 -1.1309 142.8711 -147.434 -3.432 72.6128 -107.775 143.9273 -36.4605 -69.6317 109.9805 -144.7563 -0.1451 -0.0195 144.5917 1.4188 179.6045 -178.2072 -0.0215 179.8119 0.1357 -0.5699 179.7539 178.6945 -1.1746 0.5781 -179.291 0.5994 -179.6498 -179.7279 0.0229 -0.554 179.8233 179.3145 -0.3082 -0.0269 179.5922 -179.7769 -0.1578 -153.6334 26.2782 27.484 -152.6043 179.954 2.4572 0.0303 -177.4666 179.54 0.4423 -0.5264 -179.624 -125.7163 117.5476 -3.3842 51.6598 -65.0763 173.9919 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00063 0.00192 0.00347 0.00456 0.00596 0.00808 0.00957 0.00986 0.01227 0.01417 0.01611 0.01674 0.01692 0.01699 0.01714 0.01769 0.01793 0.01856 0.02033 0.02106 0.02138 0.02258 0.02436 0.02523 0.02719 0.02761 0.02877 0.03007 0.03169 0.03278 0.03340 0.03693 0.04544 0.05017 0.05467 0.05567 0.05727 0.05749 0.05915 0.05972 0.05973 0.06578 0.06943 0.07368 0.07655 0.08414 0.10392 0.10484 0.10909 0.11495 0.11651 0.12171 0.12394 0.13270 0.13515 0.14128 0.14808 0.15122 0.15748 0.16108 0.16297 0.17184 0.17818 0.18541 0.18911 0.19170 0.19275 0.19357 0.20243 0.20694 0.21736 0.21866 0.22249 0.22693 0.23063 0.23921 0.24308 0.25144 0.25791 0.25949 0.26459 0.27000 0.28936 0.30584 0.31432 0.32430 0.32440 0.33963 0.34091 0.34227 0.34377 0.34499 0.34539 0.34685 0.34816 0.34872 0.35062 0.35091 0.35094 0.35296 0.35359 0.35427 0.35618 0.35699 0.35998 0.36379 0.36594 0.37430 0.38952 0.39294 0.41200 0.41941 0.42815 0.44719 0.45584 0.46035 0.47148 0.48057 0.48162 0.50633 0.55884 0.59808 0.74086 Angle between quadratic step and forces= 75.87 degrees. 1 2 0.00034100 0.00000007 0.00000004 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 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-0.00046 -0.00046 -0.00043 -0.00041 -0.00041 -0.00039 0.00013 0.00008 0.00009 0.00004 -0.00004 -0.00004 -0.00010 -0.00009 0.00001 -0.00002 -0.00002 -0.00005 0.00003 0.00000 0.00001 -0.00002 0.00004 0.00005 -0.00001 0.00000 0.00046 0.00048 0.00048 0.00050 0.00051 0.00054 0.00003 0.00004 0.00006 0.00007 -0.00006 -0.00003 -0.00008 -0.00005 -0.00000 -0.00003 0.00002 -0.00001 0.00007 0.00007 0.00005 0.00004 0.00002 0.00000 0.00005 0.00003 -0.00000 -0.00001 0.00000 -0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00020 0.00005 0.00014 -0.00001 -0.00011 -0.00027 0.00002 -0.00014 0.00009 0.00016 -0.00002 0.00004 -0.00030 -0.00029 -0.00026 -0.00014 -0.00012 -0.00010 2.60848 2.63293 2.33112 2.67381 2.57749 1.90966 2.54196 2.54607 2.75432 2.51748 2.82652 2.86962 2.85310 2.05433 2.85500 2.85467 2.05322 2.85355 2.82581 2.05745 2.04871 2.04990 2.85805 2.04917 2.04868 2.04937 2.05062 2.66757 2.63920 2.64219 2.63490 2.04916 2.63206 2.04225 2.63359 2.04924 2.04933 2.79686 2.68450 2.62178 2.81018 2.03741 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0.03115 -2.48066 2.54212 0.03031 2.49209 -0.02517 -0.02934 -2.54660 -0.01970 2.49362 -2.57322 -0.05990 1.26779 -1.88055 2.51248 -0.63586 -1.21479 1.92006 -2.52644 -0.00249 -0.00028 2.52367 0.02471 3.13466 -3.11038 -0.00043 3.13831 0.00234 -0.00993 3.13729 3.11888 -0.02043 0.01014 -3.12918 0.01049 -3.13548 -3.13679 0.00043 -0.00967 3.13850 3.12963 -0.00538 -0.00050 3.13445 -3.13771 -0.00276 -2.68121 0.45869 0.47983 -2.66346 3.14068 0.04262 0.00055 -3.09751 3.13365 0.00788 -0.00921 -3.13499 -2.19447 2.05131 -0.05933 0.90149 -1.13592 3.03663 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.001915 0.000341 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.659784e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 666 A 642 A 642 1016 666 87 87 2126.5816238054 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 -0.0468721907 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.202397 0.000000 4.456311 4.840553 0.000000 3.231599 3.012688 2.292285 0.000000 4.368094 4.360801 4.195943 4.566792 0.000000 3.402573 3.356318 4.592021 4.345536 1.345138 0.000000 5.608955 3.988214 4.900129 3.262045 6.173122 5.945074 0.000000 5.467835 3.527989 5.351428 3.783634 5.498911 5.188562 1.495733 0.000000 4.953200 3.614855 4.853391 2.817613 6.588185 6.168500 1.518516 2.616880 0.000000 6.361797 4.760661 6.019235 4.193569 7.578385 7.225719 1.509796 2.622777 1.510028 0.000000 5.272819 3.561966 4.793460 3.751884 4.220322 4.127587 2.599965 1.510797 3.695873 3.995140 0.000000 6.608783 4.708920 5.989325 4.880980 5.643082 5.579410 2.603546 1.510619 3.997112 3.703005 1.512406 0.000000 4.965090 4.263418 4.186715 2.420649 6.838349 6.542205 2.614632 3.867679 1.495361 2.630601 4.640356 5.131995 0.000000 4.210354 4.030081 2.908660 1.414913 5.949268 5.757958 3.324466 4.321462 2.516284 3.830844 4.655174 5.492348 1.411598 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0.3453133 0.1798494 0.1513754 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= 1.29D-06 NBF= 642 NBsUse= 639 1.00D-06 EigRej= 7.29D-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= 664 663 664 664 664 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1136.84858277181 -1136.84858277 1 1.132201581796e+03 -6.909314362774e+03 2.513729705592e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245822358 LenY= 4245378136 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= 4246732800 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= 3.14D+02 8.82D+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= 4.90D+01 1.45D+00. 129 vectors produced by pass 2 Test12= 4.80D-14 1.00D-09 XBig12= 5.03D-01 9.30D-02. 129 vectors produced by pass 3 Test12= 4.80D-14 1.00D-09 XBig12= 2.09D-03 5.71D-03. 129 vectors produced by pass 4 Test12= 4.80D-14 1.00D-09 XBig12= 4.84D-06 1.31D-04. 114 vectors produced by pass 5 Test12= 4.80D-14 1.00D-09 XBig12= 8.18D-09 6.21D-06. 42 vectors produced by pass 6 Test12= 4.80D-14 1.00D-09 XBig12= 1.12D-11 2.21D-07. 3 vectors produced by pass 7 Test12= 4.80D-14 1.00D-09 XBig12= 1.40D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 804 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 322.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 408.056 18.831 300.747 -18.220 27.362 259.106 420.755 14.745 329.484 -16.166 36.809 303.316 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT121901.300S 2021-12-24T15:26:04.000 -24.70155 -24.69965 -19.10439 -14.41596 -14.35709 -14.35508 -10.35027 -10.29649 -10.22673 -10.22649 -10.22179 -10.21203 -10.19763 -10.18705 -10.17981 -10.17785 -10.17510 -10.17397 -10.17342 -10.17325 -10.17131 -10.16757 -10.16425 -10.16352 -1.26503 -1.20816 -1.08086 -1.05429 -0.95128 -0.87891 -0.87408 -0.85545 -0.83619 -0.81741 -0.76091 -0.75491 -0.75108 -0.70298 -0.65936 -0.64427 -0.63411 -0.61951 -0.60297 -0.59601 -0.58129 -0.57781 -0.56664 -0.56314 -0.55938 -0.54898 -0.53692 -0.51105 -0.49539 -0.49487 -0.49131 -0.48615 -0.47232 -0.46254 -0.45136 -0.44771 -0.43967 -0.43894 -0.43426 -0.42766 -0.42316 -0.42027 -0.41508 -0.41049 -0.40365 -0.38687 -0.38071 -0.36680 -0.36258 -0.36158 -0.35232 -0.34214 -0.33818 -0.33210 -0.31360 -0.30967 -0.28555 -0.28353 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2.22409 2.23909 2.25990 2.27010 2.27603 2.29223 2.30134 2.32012 2.32617 2.33616 2.35715 2.36377 2.37373 2.38896 2.40078 2.40571 2.42623 2.44252 2.45268 2.46411 2.47962 2.48390 2.48730 2.49083 2.50478 2.51238 2.54707 2.55727 2.57251 2.58738 2.59795 2.60490 2.62432 2.63454 2.63862 2.64696 2.65819 2.66342 2.66996 2.69199 2.69988 2.71350 2.72268 2.72693 2.72890 2.74484 2.75032 2.76122 2.76436 2.78127 2.78507 2.79330 2.79980 2.81185 2.81386 2.82064 2.83014 2.84675 2.85294 2.86772 2.87421 2.88132 2.89091 2.89967 2.90465 2.92770 2.93432 2.94213 2.94451 2.95306 2.96358 2.96592 2.96954 2.98828 3.01164 3.01361 3.03587 3.04062 3.04291 3.05631 3.07130 3.08234 3.09368 3.11117 3.13492 3.16362 3.18172 3.19733 3.21421 3.25096 3.28090 3.30457 3.31745 3.35362 3.36798 3.38119 3.39456 3.42945 3.44088 3.45983 3.50213 3.53069 3.55266 3.56394 3.56988 3.59611 3.61733 3.62693 3.63119 3.68325 3.68633 3.71445 3.73760 3.75978 3.77447 3.78287 3.79069 3.82308 3.83432 3.85157 3.86984 3.88751 3.89960 3.94327 3.95588 4.00988 4.01189 4.02102 4.05582 4.05951 4.08536 4.10756 4.13645 4.16763 4.19691 4.22556 4.28672 4.36088 4.37754 4.43465 4.56079 4.62251 4.63200 4.77875 4.85220 4.88654 4.90160 4.99130 5.11534 5.12367 5.27373 5.44098 5.79650 6.38841 6.40581 6.41253 6.48527 6.58669 6.69761 23.62129 23.67948 23.78873 23.87687 23.89523 23.90617 23.91795 23.92997 23.93337 23.95422 23.96475 23.97174 24.01099 24.01933 24.07083 24.10154 24.11960 24.19362 35.51317 35.58684 35.65592 50.03618 66.77424 66.83534 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 -0.106464 -0.108507 -0.415165 0.081810 0.060697 -0.053875 0.068910 -0.116411 -0.459977 -0.522620 -0.313203 -0.471392 0.875024 -0.038771 -0.391391 -0.094973 -0.558477 -0.140662 -0.752480 1.310108 -1.024142 0.008759 -0.095405 -0.267914 0.169732 0.164174 0.212347 0.164929 0.164511 0.176070 0.172368 0.163920 0.163139 0.154995 0.162654 0.156205 0.323385 0.158512 0.184981 0.247597 0.203651 0.201800 0.181550 -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 -0.106464 -0.108507 -0.415165 0.405195 0.060697 -0.053875 0.238642 0.047763 -0.247630 -0.193180 0.035235 -0.144333 0.875024 -0.038771 -0.236396 0.067680 -0.402272 0.017850 -0.752480 1.310108 -1.024142 0.193741 0.152192 0.319087 0.00000 1.88527089e+00 1.53766783e+00 -2.72986177e-01 4.08056345e+02 1.88307650e+01 3.00747087e+02 -1.82203798e+01 2.73619405e+01 2.59106053e+02 -8.0650 -0.0004 0.0005 0.0008 5.6458 13.9132 26.7813 37.5084 38.0719 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 26.5491 37.2703 38.0117 48.4756 59.2137 66.7414 76.2558 90.4858 100.1487 110.9456 126.3435 147.9175 177.9161 184.1368 197.5490 211.1595 245.1722 260.7206 274.9300 316.7860 342.0444 359.9548 384.0069 412.1629 432.7867 438.3374 484.7118 494.0929 519.6706 549.5942 571.5012 589.9151 608.6276 617.4998 638.1288 713.3234 721.3646 748.1938 753.4776 763.6468 770.8149 776.2947 803.0737 812.0283 818.7949 854.0437 875.0521 877.0950 881.0684 892.9704 904.8009 918.2128 952.1791 960.1782 969.7491 981.5073 998.7031 1011.6446 1024.9803 1040.7989 1059.4881 1061.2410 1065.6793 1075.3276 1090.1367 1100.7967 1107.7926 1118.5435 1127.5183 1150.9091 1153.1222 1184.5287 1185.6051 1192.0212 1200.0122 1212.9147 1227.4495 1232.7639 1257.1972 1280.8568 1305.6460 1314.9012 1319.8308 1336.7748 1354.8620 1361.5117 1378.7485 1423.1900 1444.5545 1448.5309 1455.2730 1470.4679 1474.1922 1475.8962 1484.2749 1496.9751 1503.9811 1510.3233 1517.8714 1556.9318 1571.5405 1614.9534 1647.2394 1664.2216 3060.2776 3100.1596 3107.2530 3113.7564 3113.9956 3121.4517 3130.7814 3134.3138 3138.8106 3161.2763 3164.9262 3175.8105 3187.2138 3188.1862 3199.9058 3202.8039 3220.8877 3267.6895 3593.9546 4.9911 6.1948 3.6336 7.1808 8.0090 6.6298 3.0556 1.4318 2.7154 4.2006 3.9622 5.4898 4.4036 4.9806 4.2073 4.0580 3.6864 5.0421 3.5998 5.4416 4.1312 7.0026 3.4206 5.9919 2.9439 5.6902 4.1971 3.5604 4.4837 3.5166 6.8846 4.2555 2.5371 1.7341 3.9179 5.7049 7.2405 2.8787 1.4777 2.6308 2.1694 2.8233 4.1202 1.2433 1.4323 3.8535 1.6946 1.8940 1.6997 4.5355 3.9863 3.0206 8.4103 2.1048 1.4233 2.3124 1.3002 1.5447 6.8061 1.3353 5.4356 1.7404 1.3310 1.6243 1.5868 1.1257 1.7050 1.9511 1.1434 1.3315 2.1641 1.3849 1.1042 2.2625 2.2682 2.1932 1.7105 1.7847 3.0826 2.4509 1.2975 1.8107 3.3622 3.9650 1.1756 1.8558 1.6906 3.2648 1.3390 1.6725 1.0888 1.0443 1.5628 2.1150 1.4096 1.9947 2.2456 3.7190 1.9880 2.4254 4.9969 5.7539 4.6078 5.2462 1.0324 1.0860 1.0518 1.0594 1.0560 1.0856 1.0892 1.1072 1.0904 1.1056 1.0866 1.0910 1.0967 1.1197 1.1174 1.1165 1.0932 1.1005 1.0775 0.0021 0.0051 0.0031 0.0099 0.0165 0.0174 0.0105 0.0069 0.0160 0.0305 0.0373 0.0708 0.0821 0.0995 0.0967 0.1066 0.1306 0.2019 0.1603 0.3217 0.2848 0.5346 0.2972 0.5997 0.3249 0.6442 0.5810 0.5121 0.7134 0.6258 1.3248 0.8725 0.5537 0.3896 0.9400 1.7103 2.2199 0.9494 0.4943 0.9039 0.7594 1.0024 1.5656 0.4830 0.5658 1.6560 0.7645 0.8585 0.7774 2.1308 1.9228 1.5005 4.4926 1.1433 0.7886 1.3125 0.7641 0.9315 4.2129 0.8522 3.5949 1.1549 0.8906 1.1066 1.1111 0.8037 1.2328 1.4383 0.8564 1.0392 1.6954 1.1449 0.9145 1.8941 1.9244 1.9011 1.5184 1.5980 2.8706 2.3691 1.3032 1.8446 3.4507 4.1745 1.2714 2.0268 1.8935 3.8962 1.6463 2.0676 1.3585 1.3304 2.0011 2.7143 1.8297 2.6336 2.9927 4.9983 2.6985 3.4640 7.2711 8.8417 7.3665 8.5609 5.6967 6.1494 5.9835 6.0519 6.0334 6.2318 6.2904 6.4083 6.3297 6.5100 6.4128 6.4832 6.5640 6.7059 6.7412 6.7477 6.6817 6.9235 8.2001 3.3056 1.1727 0.6003 1.2298 6.0012 0.5140 1.3259 0.3395 0.4562 3.5625 1.0688 4.8491 9.6602 3.5734 5.0245 6.5537 10.1037 9.3832 3.2272 5.1124 3.0310 25.7369 0.9654 2.5731 0.8968 6.6928 3.7312 26.2103 10.2093 2.5677 1.2439 18.1705 31.9123 103.3161 21.2501 5.6374 6.4123 40.3466 2.5681 42.7740 60.7520 25.0717 110.0101 9.3716 21.6786 14.9599 7.0036 34.7976 8.9625 36.9852 36.7268 10.3324 322.3868 4.7022 7.5287 0.3771 0.0181 6.1063 130.4420 12.4372 66.6951 15.1867 3.8715 7.3073 54.9158 6.9106 16.1706 26.5894 5.2907 2.2411 75.3617 0.5833 0.7878 161.3404 0.6796 1.7343 9.1248 5.4328 8.8266 216.8119 5.2079 35.3821 8.7011 257.0040 7.3550 11.0379 5.0711 20.2845 5.7330 21.6880 4.4287 22.1457 46.9013 174.2561 1.8616 28.2263 24.8176 125.3135 24.2829 488.5225 334.3845 125.5156 34.4763 469.0811 34.5573 9.1580 35.6561 3.6378 34.0203 1.2387 26.4612 9.2434 14.7575 4.3975 0.4471 18.6433 26.4613 2.6511 14.0804 31.0544 2.3134 8.8280 162.2685 0.08 -0.09 0.01 -0.05 -0.11 0.07 -0.03 -0.07 0.07 -0.02 -0.04 0.04 -0.07 0.14 -0.04 -0.05 0.11 -0.03 0.10 -0.04 -0.05 0.09 -0.06 -0.01 0.01 0.02 -0.05 0.07 0.02 -0.15 0.12 -0.08 0.05 0.15 -0.07 0.01 -0.01 0.02 -0.03 -0.02 -0.02 0.03 -0.01 0.05 -0.05 -0.04 -0.02 0.06 -0.03 0.04 -0.02 -0.05 0.01 0.04 -0.03 -0.05 0.05 -0.03 -0.00 0.02 -0.03 0.02 0.01 -0.06 0.08 -0.01 0.00 -0.05 0.02 -0.11 0.27 -0.08 0.15 -0.08 -0.04 0.05 -0.05 -0.01 -0.05 0.05 -0.03 0.11 0.01 -0.20 0.05 0.05 -0.18 0.14 -0.08 0.05 0.09 -0.09 0.09 0.14 -0.08 0.03 0.19 -0.08 -0.01 0.00 0.07 -0.09 -0.06 -0.04 0.11 -0.03 0.06 -0.03 -0.02 -0.03 0.03 -0.06 0.01 0.07 -0.08 0.10 -0.02 0.01 -0.02 0.01 -0.21 0.30 -0.12 -0.03 0.36 -0.07 -0.11 0.22 -0.07 0.08 0.18 0.10 0.03 0.14 -0.06 0.00 -0.16 0.11 -0.02 -0.09 0.04 -0.03 -0.03 -0.07 -0.00 0.07 -0.08 0.03 -0.02 0.08 0.03 -0.05 0.12 0.01 -0.06 0.03 0.03 -0.03 0.10 0.02 0.02 0.06 0.02 0.05 0.19 -0.01 -0.03 -0.04 -0.03 -0.05 -0.02 -0.01 0.01 -0.13 -0.05 -0.03 -0.07 -0.03 0.04 -0.19 -0.05 0.02 -0.15 -0.01 -0.11 0.07 -0.02 -0.05 0.03 0.01 0.06 -0.02 -0.04 -0.10 -0.00 0.05 0.16 -0.01 -0.05 -0.04 -0.12 0.02 0.04 0.06 0.05 -0.14 0.15 0.01 -0.12 0.03 0.03 0.02 0.09 0.04 -0.07 0.14 0.02 0.08 -0.01 0.03 -0.03 0.05 0.02 0.02 0.27 0.00 0.13 0.21 -0.00 0.03 -0.14 -0.06 -0.05 -0.04 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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) 0 1-A -1136.8485828 4.29E-9 4.347E-6 0.3432374 0.3652577 -1136.483325 -1136.4823808 -1136.5583822 19.4717261,-10.8617158,-8.6100103,-3.0769017,-8.1042276,0.2186147 C01 [X(C18H19F2N3O1)] 1.9196647 1.4715491 -0.3776515 -0.5905699 -0.3046744 0.3630946 -0.2220514 -0.8445787 0.3779735 0.1565767 0.205397 -0.6752807 -0.8723991 0.4824754 0.1722652 0.367451 -0.8281636 -0.1165409 0.0064646 -0.0474795 -0.5720889 -1.0523812 -0.1840241 -0.198237 0.3241653 -1.1619734 -0.6691986 0.2091082 -0.7218139 -1.2449989 -2.353899 0.3136553 0.3297848 0.4471014 -0.6172841 -0.2428334 0.6015547 -0.2981297 -0.6990511 -0.7925136 -0.0562551 0.1690984 -0.1207368 -0.1217575 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Gaussian 16 24-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C18H19F2N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_trans/octa #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_trans 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 2126.5816238054 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 -0.0468721907 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.202397 0.000000 4.456311 4.840553 0.000000 3.231599 3.012688 2.292285 0.000000 4.368094 4.360801 4.195943 4.566792 0.000000 3.402573 3.356318 4.592021 4.345536 1.345138 0.000000 5.608955 3.988214 4.900129 3.262045 6.173122 5.945074 0.000000 5.467835 3.527989 5.351428 3.783634 5.498911 5.188562 1.495733 0.000000 4.953200 3.614855 4.853391 2.817613 6.588185 6.168500 1.518516 2.616880 0.000000 6.361797 4.760661 6.019235 4.193569 7.578385 7.225719 1.509796 2.622777 1.510028 0.000000 5.272819 3.561966 4.793460 3.751884 4.220322 4.127587 2.599965 1.510797 3.695873 3.995140 0.000000 6.608783 4.708920 5.989325 4.880980 5.643082 5.579410 2.603546 1.510619 3.997112 3.703005 1.512406 0.000000 4.965090 4.263418 4.186715 2.420649 6.838349 6.542205 2.614632 3.867679 1.495361 2.630601 4.640356 5.131995 0.000000 4.210354 4.030081 2.908660 1.414913 5.949268 5.757958 3.324466 4.321462 2.516284 3.830844 4.655174 5.492348 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5.947755 7.556631 8.703740 9.168078 8.083104 2.477094 4.295134 0.000000 2.929010 2.119291 3.146915 1.010544 4.443970 4.001114 2.822019 3.078461 2.406505 3.772573 3.163683 4.299261 2.558168 2.061451 3.934383 3.305009 4.711271 4.456795 2.024136 2.494651 2.752423 3.779958 2.701500 5.864195 3.126575 3.345079 2.265259 4.508671 4.372517 2.973508 3.456646 5.118260 4.793491 4.629970 3.646347 5.775847 0.000000 6.736648 7.215256 4.728617 4.596256 8.699226 8.681806 6.292558 7.545013 5.389926 6.335598 7.918941 8.610150 3.894714 3.395281 3.395699 2.144327 2.155298 1.084460 5.109385 6.550656 7.444490 7.534824 7.467720 10.036080 5.956711 8.031387 5.919481 6.096974 7.261334 7.313196 8.578553 9.634326 8.517318 4.293205 2.469948 2.489830 5.403037 0.000000 5.240015 5.315004 2.888188 4.179092 2.127496 3.250099 5.921318 5.657240 6.422029 7.363576 4.420683 5.716082 6.344133 5.318830 7.545343 5.766652 7.869216 7.071611 2.923877 2.241928 3.274153 1.078149 4.728404 2.826318 5.515666 6.329929 6.586920 7.885601 8.068595 3.563317 4.389684 6.430149 5.879648 8.387864 5.315289 8.899439 4.469456 7.610812 0.000000 2.014298 2.012868 5.581148 4.372961 3.831581 2.521284 5.881439 5.220218 5.603545 6.759660 4.820196 6.112164 6.091679 5.567555 7.376183 6.495057 8.106250 7.714438 4.458882 3.517737 2.154147 4.313470 1.088935 4.902415 6.440814 4.874724 4.838033 7.736455 6.875442 5.061061 4.137709 6.391627 7.011801 7.957720 6.442851 9.131745 3.733009 8.503253 5.390424 0.000000 6.127104 5.743403 6.112041 6.424466 2.092164 2.727572 7.337764 6.348506 8.023634 8.769818 4.925164 6.060445 8.518820 7.798043 9.887705 8.619511 10.549625 9.972277 5.573031 4.190859 3.897319 3.210488 5.065695 1.090593 7.321881 6.631326 7.832368 9.563430 9.095801 4.765465 4.179790 6.198823 6.593860 10.540146 8.326493 11.623079 6.150603 10.674357 3.566346 5.031171 0.000000 5.810048 6.085076 5.975109 6.587465 2.092310 2.728855 8.217672 7.421412 8.649714 9.623403 6.080032 7.397753 8.905090 7.963989 10.244672 8.567304 10.724274 9.955916 5.577203 4.193826 3.903121 3.205591 5.058426 1.090699 8.180035 7.682497 8.406689 10.403747 10.030403 5.767945 5.386167 7.671827 7.927975 11.019288 8.079659 11.800679 6.473849 10.529805 3.560099 4.992027 1.784241 0.000000 6.398739 6.389266 5.323603 6.263966 2.077947 3.309735 7.615917 6.915924 8.264993 9.101006 5.464453 6.666170 8.473254 7.554880 9.767740 8.134257 10.224313 9.476884 5.137778 3.955982 4.200513 2.630363 5.607315 1.088477 7.372443 7.407595 8.242161 9.759992 9.616065 4.947299 5.006698 7.040474 6.982206 10.535418 7.680352 11.277302 6.273763 10.044241 2.492251 5.828211 1.781776 1.782078 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:1.2199,-1.5937,2.561;.8606,.5552,2.2395;.2163,-2.109,-1.7501;-.5733,-.8327,-.0175;3.9319,-.4814,-.6775;3.687,-.2691,.628;-1.6034,2.2379,-.4069;-.3278,2.9426,-.0702;-2.2714,1.327,.608;-2.9161,2.6371,.2231;.9611,2.5156,-.7327;.3296,3.8427,-1.0898;-2.8343,.008,.184;-1.9651,-1.056,-.1398;-4.2107,-.2143,.1032;-2.4762,-2.2976,-.5299;-4.7259,-1.4466,-.297;-3.8537,-2.4867,-.6127;.4185,-1.3592,-.7917;1.7932,-.9503,-.4264;2.3939,-.5426,.7947;2.8358,-.899,-1.3403;1.8466,-.4268,2.1726;5.2702,-.2618,-1.2114;-1.6679,1.8951,-1.4365;-.2498,3.2573,.9668;-1.7944,1.3203,1.5866;-3.8055,2.6066,-.3962;-2.9044,3.4333,.9597;.9039,1.7167,-1.4638;1.8698,2.5184,-.1415;.8096,4.7503,-.7405;-.1467,3.9287,-2.061;-4.8853,.5968,.3541;-1.7999,-3.1073,-.764;-5.7986,-1.5931,-.3574;-.3087,-.0653,.5845;-4.2407,-3.4523,-.919;2.8512,-1.1181,-2.3959;2.6118,-.1794,2.9068;5.5584,.7786,-1.0571;5.9777,-.9194,-.7048;5.2588,-.4854,-2.2766; 0.3453133 0.1798494 0.1513754 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= 1.29D-06 NBF= 642 NBsUse= 639 1.00D-06 EigRej= 7.29D-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= 664 663 664 664 664 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1136.84858277182 -1136.84858277 1 1.132201579162e+03 -6.909314357399e+03 2.513729702850e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245822358 LenY= 4245378136 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. PT1104.500S 2021-12-24T15:26:54.000 -24.70155 -24.69965 -19.10439 -14.41596 -14.35709 -14.35508 -10.35027 -10.29649 -10.22673 -10.22649 -10.22179 -10.21203 -10.19763 -10.18705 -10.17981 -10.17785 -10.17510 -10.17397 -10.17342 -10.17325 -10.17131 -10.16757 -10.16425 -10.16352 -1.26503 -1.20816 -1.08086 -1.05429 -0.95128 -0.87891 -0.87408 -0.85545 -0.83619 -0.81741 -0.76091 -0.75491 -0.75108 -0.70298 -0.65936 -0.64427 -0.63411 -0.61951 -0.60297 -0.59601 -0.58129 -0.57781 -0.56664 -0.56314 -0.55938 -0.54898 -0.53692 -0.51105 -0.49539 -0.49487 -0.49131 -0.48615 -0.47232 -0.46254 -0.45136 -0.44771 -0.43967 -0.43894 -0.43426 -0.42766 -0.42316 -0.42027 -0.41508 -0.41049 -0.40365 -0.38687 -0.38071 -0.36680 -0.36258 -0.36158 -0.35232 -0.34214 -0.33818 -0.33210 -0.31360 -0.30967 -0.28555 -0.28353 -0.27996 -0.27095 -0.26692 -0.24452 -0.22896 -0.04588 -0.02153 -0.01526 -0.00219 0.00616 0.01293 0.01482 0.01894 0.02584 0.03034 0.03310 0.03589 0.04264 0.04340 0.04850 0.04996 0.05576 0.06029 0.06112 0.06490 0.06830 0.06957 0.07613 0.07953 0.08274 0.08602 0.09029 0.09280 0.09760 0.09965 0.10428 0.10583 0.11252 0.11396 0.11634 0.12104 0.12257 0.12553 0.13207 0.13424 0.13733 0.14121 0.14512 0.14683 0.14979 0.15187 0.15495 0.15634 0.16020 0.16209 0.16395 0.16794 0.17105 0.17297 0.17809 0.17913 0.18362 0.18459 0.18728 0.19021 0.19368 0.19505 0.19911 0.19953 0.20105 0.20493 0.20690 0.20770 0.20971 0.21212 0.21392 0.21799 0.21926 0.22580 0.22675 0.23038 0.23308 0.23557 0.23890 0.24054 0.24109 0.24793 0.24983 0.25212 0.25602 0.25764 0.25951 0.26068 0.26506 0.26778 0.26995 0.27218 0.27442 0.27796 0.27921 0.28459 0.28680 0.28957 0.29115 0.29551 0.29660 0.30246 0.30670 0.31085 0.31356 0.31500 0.31918 0.32320 0.32499 0.33041 0.33420 0.34043 0.34318 0.34490 0.35065 0.35146 0.35804 0.36428 0.36690 0.37294 0.37680 0.38007 0.38372 0.38797 0.38903 0.39739 0.40090 0.40342 0.40493 0.41248 0.41979 0.42417 0.43424 0.43725 0.44476 0.45841 0.46224 0.46457 0.46977 0.47652 0.48168 0.48889 0.49938 0.50290 0.50543 0.51280 0.51657 0.52284 0.53535 0.53871 0.54108 0.54808 0.55904 0.56130 0.56654 0.57522 0.58346 0.58651 0.59350 0.59546 0.60754 0.60948 0.61553 0.61958 0.62665 0.62944 0.63525 0.64363 0.64476 0.65314 0.65657 0.66161 0.66444 0.66771 0.67330 0.68314 0.68556 0.69124 0.69373 0.69769 0.70051 0.70201 0.70789 0.71052 0.71297 0.71993 0.72531 0.72730 0.73525 0.73884 0.74468 0.74675 0.74897 0.75316 0.75527 0.76677 0.77065 0.78403 0.78702 0.79105 0.79362 0.79736 0.81108 0.81289 0.82092 0.82169 0.82594 0.84443 0.84638 0.84989 0.85913 0.86796 0.88105 0.88254 0.88503 0.89654 0.90514 0.91321 0.92025 0.92975 0.94091 0.94440 0.94758 0.96551 0.96820 0.97274 0.98598 0.98906 0.99827 1.00679 1.01807 1.03378 1.04054 1.04507 1.05040 1.05945 1.06659 1.07242 1.08815 1.09635 1.09915 1.10342 1.12336 1.13231 1.14048 1.15081 1.15777 1.16912 1.17998 1.20140 1.21145 1.21863 1.23393 1.24116 1.25169 1.26814 1.28240 1.29721 1.30366 1.30676 1.31464 1.32063 1.33783 1.34410 1.35679 1.36721 1.38664 1.39296 1.40198 1.41067 1.42208 1.43608 1.44161 1.45057 1.47103 1.47581 1.48198 1.48957 1.49888 1.50371 1.51199 1.51507 1.52316 1.52880 1.53296 1.54233 1.54501 1.54875 1.55969 1.56354 1.56634 1.57402 1.58060 1.58273 1.59130 1.59474 1.59562 1.60684 1.61814 1.62906 1.63228 1.64316 1.64788 1.65732 1.66931 1.67078 1.67609 1.68249 1.70189 1.71351 1.71629 1.72137 1.73419 1.74784 1.75093 1.75622 1.75991 1.77277 1.78230 1.78340 1.79464 1.80111 1.80493 1.82082 1.82205 1.83194 1.83319 1.84330 1.84992 1.85257 1.86963 1.87664 1.88857 1.89594 1.90991 1.91605 1.92075 1.92228 1.93644 1.94013 1.94794 1.95743 1.96525 1.96856 1.97286 1.98814 1.99857 2.01375 2.02000 2.03639 2.03800 2.05698 2.06014 2.06491 2.07137 2.07995 2.08511 2.08946 2.09514 2.10493 2.13777 2.14920 2.15774 2.17029 2.17370 2.18363 2.19451 2.20594 2.21460 2.22409 2.23909 2.25990 2.27010 2.27603 2.29223 2.30134 2.32012 2.32617 2.33616 2.35715 2.36377 2.37373 2.38896 2.40078 2.40571 2.42623 2.44252 2.45268 2.46411 2.47962 2.48390 2.48730 2.49083 2.50478 2.51238 2.54707 2.55727 2.57251 2.58738 2.59795 2.60490 2.62432 2.63454 2.63862 2.64696 2.65819 2.66342 2.66996 2.69199 2.69988 2.71350 2.72268 2.72693 2.72890 2.74484 2.75032 2.76122 2.76436 2.78127 2.78507 2.79330 2.79980 2.81185 2.81386 2.82064 2.83014 2.84675 2.85294 2.86772 2.87421 2.88132 2.89091 2.89967 2.90465 2.92770 2.93432 2.94213 2.94451 2.95306 2.96358 2.96592 2.96954 2.98828 3.01164 3.01361 3.03587 3.04062 3.04291 3.05631 3.07130 3.08234 3.09368 3.11117 3.13492 3.16362 3.18172 3.19733 3.21421 3.25096 3.28090 3.30457 3.31745 3.35362 3.36798 3.38119 3.39456 3.42945 3.44088 3.45983 3.50213 3.53069 3.55266 3.56394 3.56988 3.59611 3.61733 3.62693 3.63119 3.68325 3.68633 3.71445 3.73760 3.75978 3.77447 3.78287 3.79069 3.82308 3.83432 3.85157 3.86984 3.88751 3.89960 3.94327 3.95588 4.00988 4.01189 4.02102 4.05582 4.05951 4.08536 4.10756 4.13645 4.16763 4.19691 4.22556 4.28672 4.36088 4.37754 4.43465 4.56079 4.62251 4.63200 4.77875 4.85220 4.88654 4.90160 4.99130 5.11534 5.12367 5.27373 5.44098 5.79650 6.38841 6.40581 6.41253 6.48527 6.58669 6.69761 23.62129 23.67948 23.78873 23.87687 23.89523 23.90617 23.91795 23.92997 23.93337 23.95422 23.96475 23.97174 24.01099 24.01933 24.07083 24.10154 24.11960 24.19362 35.51317 35.58684 35.65592 50.03618 66.77424 66.83534 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 -0.106464 -0.108507 -0.415164 0.081809 0.060698 -0.053875 0.068910 -0.116411 -0.459977 -0.522620 -0.313203 -0.471391 0.875024 -0.038771 -0.391391 -0.094973 -0.558476 -0.140661 -0.752480 1.310108 -1.024142 0.008760 -0.095405 -0.267914 0.169732 0.164174 0.212347 0.164929 0.164511 0.176070 0.172368 0.163920 0.163139 0.154995 0.162654 0.156205 0.323385 0.158512 0.184981 0.247597 0.203651 0.201800 0.181550 -0.00000 4.7919 3.9084 -0.6939 6.2224 -105.7415 -146.7171 -143.4092 -2.4015 -11.3508 -0.1732 26.2144 -14.7612 -11.4532 -2.4015 -11.3508 -0.1732 139.6071 1.5649 31.4705 -3.0526 -21.7086 -58.6418 52.8336 19.8820 20.2765 1.7814 -5285.3001 -2847.1420 -1160.5831 -55.8682 -277.3699 63.5643 22.5446 -3.7986 -17.7559 -1477.1708 -1191.4948 -728.2681 63.3823 25.8272 -41.8077 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ12 APULGAR 2021-12-24T00:00:00.000 0 Wavefunction sedaxane_trans CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1136.8485828 RMSD=6.783e-09 Dipole=1.9196648,1.4715478,-0.3776539 Quadrupole=19.4717344,-10.8617153,-8.610019,-3.0768967,-8.1042319,0.2186204 PG=C01 [X(C18H19F2N3O1)] 0 1.1726104835 -1.3812235307 2.6530246692 0 0.8618758595 0.7442377822 2.1668054315 0 0.1771811024 -2.2018107535 -1.6124726035 0 -0.5919299667 -0.7804558681 0.013193557 0 3.9227526868 -0.5773682976 -0.6440617788 0 3.6766785337 -0.261035416 0.6399855051 0 -1.5528801024 2.2729005173 -0.6149195119 0 -0.2636693813 2.9737055977 -0.3250468931 0 -2.2452119622 1.4565149464 0.4621519647 0 -2.8593742077 2.7470420711 -0.0252175845 0 1.018474652 2.4698480385 -0.9453231775 0 0.4178201723 3.7791216599 -1.4061794455 0 -2.8348806173 0.1215185824 0.136300737 0 -1.9877329602 -0.9825671301 -0.1002250263 0 -4.2154779737 -0.076689898 0.0642357573 0 -2.5242134941 -2.2389624504 -0.3978985716 0 -4.7556893957 -1.3245564829 -0.2441615222 0 -3.9050657936 -2.4042106509 -0.4744518305 0 0.3915311996 -1.3856411591 -0.7126854302 0 1.7732049834 -0.9797116906 -0.3710963356 0 2.3771581604 -0.4931692028 0.8190923228 0 2.820709632 -1.0206560554 -1.2798838205 0 1.8264549816 -0.2610225773 2.1808114787 0 5.2679190228 -0.4278954781 -1.1849502476 0 -1.6203339904 1.8541697882 -1.6158729472 0 -0.1834134109 3.3647168449 0.6854906615 0 -1.772820961 1.5141702032 1.4413935836 0 -3.7463845628 2.688542563 -0.6458149765 0 -2.8335392445 3.5966327273 0.6487453844 0 0.9470589251 1.6190151458 -1.6137963742 0 1.9243648814 2.4981189308 -0.3504511516 0 0.9159229227 4.7001875075 -1.1239919516 0 -0.0522339136 3.8011101519 -2.3839849485 0 -4.8732816991 0.765426069 0.2486060443 0 -1.8646987735 -3.0785303004 -0.5655588619 0 -5.8311253638 -1.4521839045 -0.2997875937 0 -0.3133543663 0.024644177 0.5567081317 0 -4.3117673824 -3.3818340989 -0.7087575828 0 2.8359983895 -1.3197973974 -2.3155894439 0 2.5935889326 0.0251373135 2.8987231286 0 5.5780459562 0.6148750805 -1.1085093467 0 5.9585396099 -1.0600562269 -0.6254494257 0 5.2563595164 -0.7316996498 -2.2301069108 Gaussian 16 24-Dec-2021 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:1.1726,-1.3812,2.653;.8619,.7442,2.1668;.1772,-2.2018,-1.6125;-.5919,-.7805,.0132;3.9228,-.5774,-.6441;3.6767,-.261,.64;-1.5529,2.2729,-.6149;-.2637,2.9737,-.325;-2.2452,1.4565,.4622;-2.8594,2.747,-.0252;1.0185,2.4698,-.9453;.4178,3.7791,-1.4062;-2.8349,.1215,.1363;-1.9877,-.9826,-.1002;-4.2155,-.0767,.0642;-2.5242,-2.239,-.3979;-4.7557,-1.3246,-.2442;-3.9051,-2.4042,-.4745;.3915,-1.3856,-.7127;1.7732,-.9797,-.3711;2.3772,-.4932,.8191;2.8207,-1.0207,-1.2799;1.8265,-.261,2.1808;5.2679,-.4279,-1.1849;-1.6203,1.8542,-1.6159;-.1834,3.3647,.6855;-1.7728,1.5142,1.4414;-3.7464,2.6885,-.6458;-2.8335,3.5966,.6487;.9471,1.619,-1.6138;1.9244,2.4981,-.3505;.9159,4.7002,-1.124;-.0522,3.8011,-2.384;-4.8733,.7654,.2486;-1.8647,-3.0785,-.5656;-5.8311,-1.4522,-.2998;-.3134,.0246,.5567;-4.3118,-3.3818,-.7088;2.836,-1.3198,-2.3156;2.5936,.0251,2.8987;5.578,.6149,-1.1085;5.9585,-1.0601,-.6254;5.2564,-.7317,-2.2301; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_trans/octa #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_trans 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 2126.5816238054 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 -0.0468721907 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.202397 0.000000 4.456311 4.840553 0.000000 3.231599 3.012688 2.292285 0.000000 4.368094 4.360801 4.195943 4.566792 0.000000 3.402573 3.356318 4.592021 4.345536 1.345138 0.000000 5.608955 3.988214 4.900129 3.262045 6.173122 5.945074 0.000000 5.467835 3.527989 5.351428 3.783634 5.498911 5.188562 1.495733 0.000000 4.953200 3.614855 4.853391 2.817613 6.588185 6.168500 1.518516 2.616880 0.000000 6.361797 4.760661 6.019235 4.193569 7.578385 7.225719 1.509796 2.622777 1.510028 0.000000 5.272819 3.561966 4.793460 3.751884 4.220322 4.127587 2.599965 1.510797 3.695873 3.995140 0.000000 6.608783 4.708920 5.989325 4.880980 5.643082 5.579410 2.603546 1.510619 3.997112 3.703005 1.512406 0.000000 4.965090 4.263418 4.186715 2.420649 6.838349 6.542205 2.614632 3.867679 1.495361 2.630601 4.640356 5.131995 0.000000 4.210354 4.030081 2.908660 1.414913 5.949268 5.757958 3.324466 4.321462 2.516284 3.830844 4.655174 5.492348 1.411598 0.000000 6.118426 5.556460 5.159743 3.691611 8.184324 7.915277 3.615419 5.007319 2.528043 3.133765 5.907480 6.204583 1.396613 2.410500 0.000000 4.869328 5.190645 2.962111 2.455597 6.662197 6.590938 4.620335 5.682189 3.804482 5.011134 5.918041 6.774181 2.440031 1.398195 2.783768 0.000000 6.598609 6.453659 5.193752 4.207038 8.719723 8.545035 4.830854 6.217704 3.812576 4.496873 6.944790 7.359553 2.434213 2.792715 1.394313 2.416456 0.000000 6.050654 6.293862 4.242735 3.721726 8.039954 7.957262 5.237163 6.496466 4.305525 5.275480 6.944020 7.601911 2.810271 2.416047 2.409127 1.392810 1.393645 0.000000 3.455157 3.612350 1.233570 1.363945 3.623195 3.726480 4.144300 4.425320 4.050989 5.302836 3.913052 5.211180 3.660880 2.489674 4.851958 3.054311 5.168861 4.422102 0.000000 3.109217 3.200542 2.362590 2.404422 2.203848 2.272002 4.658517 4.447526 4.772544 5.955595 3.577543 5.055191 4.764936 3.770681 6.072008 4.478196 6.539227 5.855138 1.480028 0.000000 2.367041 2.375624 3.697548 3.089901 2.129970 1.332186 5.015250 4.505801 5.029412 6.215553 3.706569 5.200318 5.292390 4.487419 6.648768 5.343436 7.259423 6.692658 2.661872 1.420575 0.000000 4.279487 4.339533 2.914444 3.657302 1.347321 2.235085 5.515250 5.136150 5.902087 6.930591 3.942537 5.369143 5.941030 4.951178 7.225349 5.552510 7.652901 6.913682 2.521078 1.387385 2.209226 0.000000 1.380343 1.393254 4.569001 3.288915 3.531918 2.407794 5.065253 4.594716 4.741540 5.989325 4.228854 5.583325 5.104352 4.502420 6.404594 5.430498 7.094803 6.670383 3.419956 2.651713 1.487093 3.679945 0.000000 5.693017 5.658744 5.407880 5.991467 1.457524 2.426990 7.358161 6.550480 7.919033 8.802165 5.148992 6.424282 8.228179 7.357226 9.571762 8.038454 10.107513 9.410328 4.991940 3.630411 3.518088 2.519764 4.816625 0.000000 6.040844 4.658537 4.436446 3.263851 6.130465 6.133623 1.087103 2.181772 2.206080 2.205136 2.791417 2.811313 2.747238 3.237167 3.644963 4.365111 4.670797 4.965546 3.919148 4.593088 5.236315 5.300979 5.547000 7.269219 0.000000 5.313562 3.186508 6.032984 4.219162 5.845370 5.296080 2.181414 1.086516 2.818178 2.836793 2.214696 2.215468 4.224952 4.771980 5.337301 6.168817 6.615077 6.962520 4.985114 4.880450 4.632241 5.667358 4.406988 6.899238 3.105281 0.000000 4.304291 2.839128 5.190098 2.949503 6.415857 5.787111 2.202832 2.743737 1.088757 2.202616 3.794874 4.247068 2.184197 2.942188 3.223968 4.246598 4.449379 4.854960 4.211102 4.698815 4.651774 5.910264 4.080789 7.761528 3.079891 2.553846 0.000000 7.186227 5.738224 6.343843 4.734852 8.335577 8.090436 2.232750 3.509062 2.235845 1.084136 4.779269 4.371283 2.834106 4.107015 2.893222 5.082860 4.157522 5.098106 5.807391 6.633056 7.054574 7.568813 6.909869 9.553037 2.481387 3.863205 3.103312 0.000000 6.696673 4.908845 6.913718 4.958593 8.046186 7.567339 2.233653 2.817897 2.227342 1.084757 4.318415 3.850631 3.512694 4.716505 3.967960 5.936777 5.358176 6.198376 6.089140 6.573058 6.626226 7.550463 6.240535 9.230000 3.104278 2.660508 2.467806 1.825870 0.000000 5.220926 3.881423 3.897618 3.282232 3.823511 4.008110 2.770382 2.227538 3.811373 4.276092 1.084377 2.233665 4.428138 4.203823 5.687090 5.330303 6.562153 6.405276 3.185682 2.996698 3.524976 3.254217 4.325151 4.800373 2.578140 3.100349 4.091812 4.910121 4.829388 0.000000 4.963396 3.246777 5.170560 4.148859 3.679454 3.415333 3.494553 2.239268 4.373858 4.801239 1.084117 2.241697 5.341870 5.242356 6.670778 6.498618 7.697225 7.617774 4.190989 3.481175 3.243556 3.748207 3.745629 4.520764 3.818488 2.503377 4.224695 5.681628 4.984253 1.823182 0.000000 7.163470 5.146048 6.958587 5.796918 6.092943 5.945344 3.499409 2.238413 4.798962 4.390325 2.239833 1.084481 6.051535 6.463205 7.110676 7.779046 8.320987 8.610244 6.122211 5.793362 5.734260 6.031630 6.030290 6.726130 3.843743 2.503248 4.895023 5.100243 4.291724 3.120016 2.542524 0.000000 7.329959 5.557856 6.056643 5.198893 6.164327 6.288896 2.777941 2.229020 4.290312 3.815086 2.233478 1.085144 5.256839 5.643163 6.193845 6.821855 7.278310 7.549612 5.467409 5.499109 5.882388 5.720339 6.392790 6.901174 2.615246 3.103116 4.777451 4.231523 4.120064 2.520578 3.120895 1.825719 0.000000 6.851434 6.047476 6.146160 4.557976 8.942604 8.620245 3.747429 5.143355 2.725795 2.838592 6.248465 6.310027 2.140633 3.391689 1.084370 3.868131 2.150506 3.392175 5.767966 6.899661 7.380948 8.045115 7.047942 10.311307 3.904269 5.379781 3.405322 2.401721 3.512320 6.170375 7.040532 7.133110 6.276019 0.000000 4.739766 5.432640 2.456408 2.689989 6.305281 6.332336 5.360735 6.265038 4.665578 5.934530 6.264297 7.276258 3.416749 2.150520 3.864434 1.080714 3.396697 2.150838 2.824552 4.204426 5.157005 5.167026 5.394953 7.634379 5.049198 6.775491 5.012903 6.066821 6.853538 5.574201 6.745539 8.279623 7.343103 4.948781 0.000000 7.601082 7.463552 6.195549 5.291346 9.799080 9.628102 5.681456 7.112363 4.679728 5.151717 7.919348 8.224353 3.412359 3.877116 2.152862 3.400634 1.084410 2.155590 6.236695 7.619328 8.339516 8.717858 8.137000 11.181300 5.513150 7.487987 5.319850 4.648816 5.947755 7.556631 8.703740 9.168078 8.083104 2.477094 4.295134 0.000000 2.929010 2.119291 3.146915 1.010544 4.443970 4.001114 2.822019 3.078461 2.406505 3.772573 3.163683 4.299261 2.558168 2.061451 3.934383 3.305009 4.711271 4.456795 2.024136 2.494651 2.752423 3.779958 2.701500 5.864195 3.126575 3.345079 2.265259 4.508671 4.372517 2.973508 3.456646 5.118260 4.793491 4.629970 3.646347 5.775847 0.000000 6.736648 7.215256 4.728617 4.596256 8.699226 8.681806 6.292558 7.545013 5.389926 6.335598 7.918941 8.610150 3.894714 3.395281 3.395699 2.144327 2.155298 1.084460 5.109385 6.550656 7.444490 7.534824 7.467720 10.036080 5.956711 8.031387 5.919481 6.096974 7.261334 7.313196 8.578553 9.634326 8.517318 4.293205 2.469948 2.489830 5.403037 0.000000 5.240015 5.315004 2.888188 4.179092 2.127496 3.250099 5.921318 5.657240 6.422029 7.363576 4.420683 5.716082 6.344133 5.318830 7.545343 5.766652 7.869216 7.071611 2.923877 2.241928 3.274153 1.078149 4.728404 2.826318 5.515666 6.329929 6.586920 7.885601 8.068595 3.563317 4.389684 6.430149 5.879648 8.387864 5.315289 8.899439 4.469456 7.610812 0.000000 2.014298 2.012868 5.581148 4.372961 3.831581 2.521284 5.881439 5.220218 5.603545 6.759660 4.820196 6.112164 6.091679 5.567555 7.376183 6.495057 8.106250 7.714438 4.458882 3.517737 2.154147 4.313470 1.088935 4.902415 6.440814 4.874724 4.838033 7.736455 6.875442 5.061061 4.137709 6.391627 7.011801 7.957720 6.442851 9.131745 3.733009 8.503253 5.390424 0.000000 6.127104 5.743403 6.112041 6.424466 2.092164 2.727572 7.337764 6.348506 8.023634 8.769818 4.925164 6.060445 8.518820 7.798043 9.887705 8.619511 10.549625 9.972277 5.573031 4.190859 3.897319 3.210488 5.065695 1.090593 7.321881 6.631326 7.832368 9.563430 9.095801 4.765465 4.179790 6.198823 6.593860 10.540146 8.326493 11.623079 6.150603 10.674357 3.566346 5.031171 0.000000 5.810048 6.085076 5.975109 6.587465 2.092310 2.728855 8.217672 7.421412 8.649714 9.623403 6.080032 7.397753 8.905090 7.963989 10.244672 8.567304 10.724274 9.955916 5.577203 4.193826 3.903121 3.205591 5.058426 1.090699 8.180035 7.682497 8.406689 10.403747 10.030403 5.767945 5.386167 7.671827 7.927975 11.019288 8.079659 11.800679 6.473849 10.529805 3.560099 4.992027 1.784241 0.000000 6.398739 6.389266 5.323603 6.263966 2.077947 3.309735 7.615917 6.915924 8.264993 9.101006 5.464453 6.666170 8.473254 7.554880 9.767740 8.134257 10.224313 9.476884 5.137778 3.955982 4.200513 2.630363 5.607315 1.088477 7.372443 7.407595 8.242161 9.759992 9.616065 4.947299 5.006698 7.040474 6.982206 10.535418 7.680352 11.277302 6.273763 10.044241 2.492251 5.828211 1.781776 1.782078 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:1.2199,-1.5937,2.561;.8606,.5552,2.2395;.2163,-2.109,-1.7501;-.5733,-.8327,-.0175;3.9319,-.4814,-.6775;3.687,-.2691,.628;-1.6034,2.2379,-.4069;-.3278,2.9426,-.0702;-2.2714,1.327,.608;-2.9161,2.6371,.2231;.9611,2.5156,-.7327;.3296,3.8427,-1.0898;-2.8343,.008,.184;-1.9651,-1.056,-.1398;-4.2107,-.2143,.1032;-2.4762,-2.2976,-.5299;-4.7259,-1.4466,-.297;-3.8537,-2.4867,-.6127;.4185,-1.3592,-.7917;1.7932,-.9503,-.4264;2.3939,-.5426,.7947;2.8358,-.899,-1.3403;1.8466,-.4268,2.1726;5.2702,-.2618,-1.2114;-1.6679,1.8951,-1.4365;-.2498,3.2573,.9668;-1.7944,1.3203,1.5866;-3.8055,2.6066,-.3962;-2.9044,3.4333,.9597;.9039,1.7167,-1.4638;1.8698,2.5184,-.1415;.8096,4.7503,-.7405;-.1467,3.9287,-2.061;-4.8853,.5968,.3541;-1.7999,-3.1073,-.764;-5.7986,-1.5931,-.3574;-.3087,-.0653,.5845;-4.2407,-3.4523,-.919;2.8512,-1.1181,-2.3959;2.6118,-.1794,2.9068;5.5584,.7786,-1.0571;5.9777,-.9194,-.7048;5.2588,-.4854,-2.2766; 0.3453133 0.1798494 0.1513754 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= 1.29D-06 NBF= 642 NBsUse= 639 1.00D-06 EigRej= 7.29D-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= 664 663 664 664 664 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1136.84858277183 -1136.84858277 1 1.132201579162e+03 -6.909314357399e+03 2.513729702850e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245822358 LenY= 4245378136 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 4.3726 283.55 0.3442 0.000 87 88 0.69702 -1136.68789337 2 Singlet-A 4.6605 266.03 0.0745 0.000 85 88 -0.17512 86 88 0.60416 87 90 -0.27430 3 Singlet-A 4.9601 249.96 0.0159 0.000 81 88 -0.30537 82 88 -0.24593 83 88 0.24437 84 88 0.17741 85 88 0.39390 87 90 -0.24106 4 Singlet-A 5.0944 243.37 0.0958 0.000 84 88 -0.15259 85 88 0.23629 86 88 0.28968 86 91 -0.11841 87 89 -0.36558 87 90 0.40776 5 Singlet-A 5.1103 242.62 0.0320 0.000 85 88 0.15680 86 88 0.17581 87 89 0.59926 87 90 0.24814 6 Singlet-A 5.5097 225.03 0.0481 0.000 83 88 -0.10814 84 88 0.45205 86 90 -0.27009 87 90 0.20499 87 91 -0.35171 7 Singlet-A 5.5461 223.55 0.1235 0.000 82 88 0.11781 83 88 -0.10519 84 88 0.39981 86 89 0.32751 86 90 0.31398 87 91 0.29470 8 Singlet-A 5.5678 222.68 0.0213 0.000 81 88 -0.14298 84 88 -0.12931 85 88 -0.11913 86 89 0.59112 86 90 -0.22433 87 91 -0.17660 9 Singlet-A 5.5878 221.88 0.1176 0.000 81 88 0.18633 82 88 0.22981 83 88 -0.28122 84 88 -0.18681 85 88 0.41372 86 89 0.11509 86 91 0.11935 87 90 -0.18141 87 91 -0.19281 10 Singlet-A 5.7327 216.28 0.0405 0.000 81 88 0.43716 83 88 0.44033 84 89 0.15564 85 89 0.21196 86 89 0.10727 PT45351.100S 2021-12-24T15:58:32.000 -24.70155 -24.69965 -19.10439 -14.41596 -14.35709 -14.35508 -10.35027 -10.29649 -10.22673 -10.22649 -10.22179 -10.21203 -10.19763 -10.18705 -10.17981 -10.17785 -10.17510 -10.17397 -10.17342 -10.17325 -10.17131 -10.16757 -10.16425 -10.16352 -1.26503 -1.20816 -1.08086 -1.05429 -0.95128 -0.87891 -0.87408 -0.85545 -0.83619 -0.81741 -0.76091 -0.75491 -0.75108 -0.70298 -0.65936 -0.64427 -0.63411 -0.61951 -0.60297 -0.59601 -0.58129 -0.57781 -0.56664 -0.56314 -0.55938 -0.54898 -0.53692 -0.51105 -0.49539 -0.49487 -0.49131 -0.48615 -0.47232 -0.46254 -0.45136 -0.44771 -0.43967 -0.43894 -0.43426 -0.42766 -0.42316 -0.42027 -0.41508 -0.41049 -0.40365 -0.38687 -0.38071 -0.36680 -0.36258 -0.36158 -0.35232 -0.34214 -0.33818 -0.33210 -0.31360 -0.30967 -0.28555 -0.28353 -0.27996 -0.27095 -0.26692 -0.24452 -0.22896 -0.04588 -0.02153 -0.01526 -0.00219 0.00616 0.01293 0.01482 0.01894 0.02584 0.03034 0.03310 0.03589 0.04264 0.04340 0.04850 0.04996 0.05576 0.06029 0.06112 0.06490 0.06830 0.06957 0.07613 0.07953 0.08274 0.08602 0.09029 0.09280 0.09760 0.09965 0.10428 0.10583 0.11252 0.11396 0.11634 0.12104 0.12257 0.12553 0.13207 0.13424 0.13733 0.14121 0.14512 0.14683 0.14979 0.15187 0.15495 0.15634 0.16020 0.16209 0.16395 0.16794 0.17105 0.17297 0.17809 0.17913 0.18362 0.18459 0.18728 0.19021 0.19368 0.19505 0.19911 0.19953 0.20105 0.20493 0.20690 0.20770 0.20971 0.21212 0.21392 0.21799 0.21926 0.22580 0.22675 0.23038 0.23308 0.23557 0.23890 0.24054 0.24109 0.24793 0.24983 0.25212 0.25602 0.25764 0.25951 0.26068 0.26506 0.26778 0.26995 0.27218 0.27442 0.27796 0.27921 0.28459 0.28680 0.28957 0.29115 0.29551 0.29660 0.30246 0.30670 0.31085 0.31356 0.31500 0.31918 0.32320 0.32499 0.33041 0.33420 0.34043 0.34318 0.34490 0.35065 0.35146 0.35804 0.36428 0.36690 0.37294 0.37680 0.38007 0.38372 0.38797 0.38903 0.39739 0.40090 0.40342 0.40493 0.41248 0.41979 0.42417 0.43424 0.43725 0.44476 0.45841 0.46224 0.46457 0.46977 0.47652 0.48168 0.48889 0.49938 0.50290 0.50543 0.51280 0.51657 0.52284 0.53535 0.53871 0.54108 0.54808 0.55904 0.56130 0.56654 0.57522 0.58346 0.58651 0.59350 0.59546 0.60754 0.60948 0.61553 0.61958 0.62665 0.62944 0.63525 0.64363 0.64476 0.65314 0.65657 0.66161 0.66444 0.66771 0.67330 0.68314 0.68556 0.69124 0.69373 0.69769 0.70051 0.70201 0.70789 0.71052 0.71297 0.71993 0.72531 0.72730 0.73525 0.73884 0.74468 0.74675 0.74897 0.75316 0.75527 0.76677 0.77065 0.78403 0.78702 0.79105 0.79362 0.79736 0.81108 0.81289 0.82092 0.82169 0.82594 0.84443 0.84638 0.84989 0.85913 0.86796 0.88105 0.88254 0.88503 0.89654 0.90514 0.91321 0.92025 0.92975 0.94091 0.94440 0.94758 0.96551 0.96820 0.97274 0.98598 0.98906 0.99827 1.00679 1.01807 1.03378 1.04054 1.04507 1.05040 1.05945 1.06659 1.07242 1.08815 1.09635 1.09915 1.10342 1.12336 1.13231 1.14048 1.15081 1.15777 1.16912 1.17998 1.20140 1.21145 1.21863 1.23393 1.24116 1.25169 1.26814 1.28240 1.29721 1.30366 1.30676 1.31464 1.32063 1.33783 1.34410 1.35679 1.36721 1.38664 1.39296 1.40198 1.41067 1.42208 1.43608 1.44161 1.45057 1.47103 1.47581 1.48198 1.48957 1.49888 1.50371 1.51199 1.51507 1.52316 1.52880 1.53296 1.54233 1.54501 1.54875 1.55969 1.56354 1.56634 1.57402 1.58060 1.58273 1.59130 1.59474 1.59562 1.60684 1.61814 1.62906 1.63228 1.64316 1.64788 1.65732 1.66931 1.67078 1.67609 1.68249 1.70189 1.71351 1.71629 1.72137 1.73419 1.74784 1.75093 1.75622 1.75991 1.77277 1.78230 1.78340 1.79464 1.80111 1.80493 1.82082 1.82205 1.83194 1.83319 1.84330 1.84992 1.85257 1.86963 1.87664 1.88857 1.89594 1.90991 1.91605 1.92075 1.92228 1.93644 1.94013 1.94794 1.95743 1.96525 1.96856 1.97286 1.98814 1.99857 2.01375 2.02000 2.03639 2.03800 2.05698 2.06014 2.06491 2.07137 2.07995 2.08511 2.08946 2.09514 2.10493 2.13777 2.14920 2.15774 2.17029 2.17370 2.18363 2.19451 2.20594 2.21460 2.22409 2.23909 2.25990 2.27010 2.27603 2.29223 2.30134 2.32012 2.32617 2.33616 2.35715 2.36377 2.37373 2.38896 2.40078 2.40571 2.42623 2.44252 2.45268 2.46411 2.47962 2.48390 2.48730 2.49083 2.50478 2.51238 2.54707 2.55727 2.57251 2.58738 2.59795 2.60490 2.62432 2.63454 2.63862 2.64696 2.65819 2.66342 2.66996 2.69199 2.69988 2.71350 2.72268 2.72693 2.72890 2.74484 2.75032 2.76122 2.76436 2.78127 2.78507 2.79330 2.79980 2.81185 2.81386 2.82064 2.83014 2.84675 2.85294 2.86772 2.87421 2.88132 2.89091 2.89967 2.90465 2.92770 2.93432 2.94213 2.94451 2.95306 2.96358 2.96592 2.96954 2.98828 3.01164 3.01361 3.03587 3.04062 3.04291 3.05631 3.07130 3.08234 3.09368 3.11117 3.13492 3.16362 3.18172 3.19733 3.21421 3.25096 3.28090 3.30457 3.31745 3.35362 3.36798 3.38119 3.39456 3.42945 3.44088 3.45983 3.50213 3.53069 3.55266 3.56394 3.56988 3.59611 3.61733 3.62693 3.63119 3.68325 3.68633 3.71445 3.73760 3.75978 3.77447 3.78287 3.79069 3.82308 3.83432 3.85157 3.86984 3.88751 3.89960 3.94327 3.95588 4.00988 4.01189 4.02102 4.05582 4.05951 4.08536 4.10756 4.13645 4.16763 4.19691 4.22556 4.28672 4.36088 4.37754 4.43465 4.56079 4.62251 4.63200 4.77875 4.85220 4.88654 4.90160 4.99130 5.11534 5.12367 5.27373 5.44098 5.79650 6.38841 6.40581 6.41253 6.48527 6.58669 6.69761 23.62129 23.67948 23.78873 23.87687 23.89523 23.90617 23.91795 23.92997 23.93337 23.95422 23.96475 23.97174 24.01099 24.01933 24.07083 24.10154 24.11960 24.19362 35.51317 35.58684 35.65592 50.03618 66.77424 66.83534 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 -0.106464 -0.108507 -0.415164 0.081809 0.060698 -0.053875 0.068910 -0.116411 -0.459977 -0.522620 -0.313203 -0.471391 0.875024 -0.038771 -0.391391 -0.094973 -0.558476 -0.140661 -0.752480 1.310108 -1.024142 0.008760 -0.095405 -0.267914 0.169732 0.164174 0.212347 0.164929 0.164511 0.176070 0.172368 0.163920 0.163139 0.154995 0.162654 0.156205 0.323385 0.158512 0.184981 0.247597 0.203651 0.201800 0.181550 0.00000 4.7919 3.9084 -0.6939 6.2224 -105.7415 -146.7171 -143.4092 -2.4015 -11.3508 -0.1732 26.2144 -14.7612 -11.4532 -2.4015 -11.3508 -0.1732 139.6071 1.5649 31.4705 -3.0526 -21.7086 -58.6418 52.8336 19.8820 20.2765 1.7814 -5285.3001 -2847.1420 -1160.5831 -55.8682 -277.3699 63.5643 22.5446 -3.7986 -17.7559 -1477.1708 -1191.4948 -728.2681 63.3823 25.8272 -41.8077 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ12 APULGAR 2021-12-24T00:00:00.000 0 Electronic spectrum sedaxane_trans CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1136.8485828 RMSD=6.211e-09 PG=C01 [X(C18H19F2N3O1)] 0 1.1726104835 -1.3812235307 2.6530246692 0 0.8618758595 0.7442377822 2.1668054315 0 0.1771811024 -2.2018107535 -1.6124726035 0 -0.5919299667 -0.7804558681 0.013193557 0 3.9227526868 -0.5773682976 -0.6440617788 0 3.6766785337 -0.261035416 0.6399855051 0 -1.5528801024 2.2729005173 -0.6149195119 0 -0.2636693813 2.9737055977 -0.3250468931 0 -2.2452119622 1.4565149464 0.4621519647 0 -2.8593742077 2.7470420711 -0.0252175845 0 1.018474652 2.4698480385 -0.9453231775 0 0.4178201723 3.7791216599 -1.4061794455 0 -2.8348806173 0.1215185824 0.136300737 0 -1.9877329602 -0.9825671301 -0.1002250263 0 -4.2154779737 -0.076689898 0.0642357573 0 -2.5242134941 -2.2389624504 -0.3978985716 0 -4.7556893957 -1.3245564829 -0.2441615222 0 -3.9050657936 -2.4042106509 -0.4744518305 0 0.3915311996 -1.3856411591 -0.7126854302 0 1.7732049834 -0.9797116906 -0.3710963356 0 2.3771581604 -0.4931692028 0.8190923228 0 2.820709632 -1.0206560554 -1.2798838205 0 1.8264549816 -0.2610225773 2.1808114787 0 5.2679190228 -0.4278954781 -1.1849502476 0 -1.6203339904 1.8541697882 -1.6158729472 0 -0.1834134109 3.3647168449 0.6854906615 0 -1.772820961 1.5141702032 1.4413935836 0 -3.7463845628 2.688542563 -0.6458149765 0 -2.8335392445 3.5966327273 0.6487453844 0 0.9470589251 1.6190151458 -1.6137963742 0 1.9243648814 2.4981189308 -0.3504511516 0 0.9159229227 4.7001875075 -1.1239919516 0 -0.0522339136 3.8011101519 -2.3839849485 0 -4.8732816991 0.765426069 0.2486060443 0 -1.8646987735 -3.0785303004 -0.5655588619 0 -5.8311253638 -1.4521839045 -0.2997875937 0 -0.3133543663 0.024644177 0.5567081317 0 -4.3117673824 -3.3818340989 -0.7087575828 0 2.8359983895 -1.3197973974 -2.3155894439 0 2.5935889326 0.0251373135 2.8987231286 0 5.5780459562 0.6148750805 -1.1085093467 0 5.9585396099 -1.0600562269 -0.6254494257 0 5.2563595164 -0.7316996498 -2.2301069108 Gaussian 16 24-Dec-2021 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:1.1726,-1.3812,2.653;.8619,.7442,2.1668;.1772,-2.2018,-1.6125;-.5919,-.7805,.0132;3.9228,-.5774,-.6441;3.6767,-.261,.64;-1.5529,2.2729,-.6149;-.2637,2.9737,-.325;-2.2452,1.4565,.4622;-2.8594,2.747,-.0252;1.0185,2.4698,-.9453;.4178,3.7791,-1.4062;-2.8349,.1215,.1363;-1.9877,-.9826,-.1002;-4.2155,-.0767,.0642;-2.5242,-2.239,-.3979;-4.7557,-1.3246,-.2442;-3.9051,-2.4042,-.4745;.3915,-1.3856,-.7127;1.7732,-.9797,-.3711;2.3772,-.4932,.8191;2.8207,-1.0207,-1.2799;1.8265,-.261,2.1808;5.2679,-.4279,-1.1849;-1.6203,1.8542,-1.6159;-.1834,3.3647,.6855;-1.7728,1.5142,1.4414;-3.7464,2.6885,-.6458;-2.8335,3.5966,.6487;.9471,1.619,-1.6138;1.9244,2.4981,-.3505;.9159,4.7002,-1.124;-.0522,3.8011,-2.384;-4.8733,.7654,.2486;-1.8647,-3.0785,-.5656;-5.8311,-1.4522,-.2998;-.3134,.0246,.5567;-4.3118,-3.3818,-.7088;2.836,-1.3198,-2.3156;2.5936,.0251,2.8987;5.578,.6149,-1.1085;5.9585,-1.0601,-.6254;5.2564,-.7317,-2.2301; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_trans/octa #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_trans 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 2126.5816238054 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 -0.0468721907 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.202397 0.000000 4.456311 4.840553 0.000000 3.231599 3.012688 2.292285 0.000000 4.368094 4.360801 4.195943 4.566792 0.000000 3.402573 3.356318 4.592021 4.345536 1.345138 0.000000 5.608955 3.988214 4.900129 3.262045 6.173122 5.945074 0.000000 5.467835 3.527989 5.351428 3.783634 5.498911 5.188562 1.495733 0.000000 4.953200 3.614855 4.853391 2.817613 6.588185 6.168500 1.518516 2.616880 0.000000 6.361797 4.760661 6.019235 4.193569 7.578385 7.225719 1.509796 2.622777 1.510028 0.000000 5.272819 3.561966 4.793460 3.751884 4.220322 4.127587 2.599965 1.510797 3.695873 3.995140 0.000000 6.608783 4.708920 5.989325 4.880980 5.643082 5.579410 2.603546 1.510619 3.997112 3.703005 1.512406 0.000000 4.965090 4.263418 4.186715 2.420649 6.838349 6.542205 2.614632 3.867679 1.495361 2.630601 4.640356 5.131995 0.000000 4.210354 4.030081 2.908660 1.414913 5.949268 5.757958 3.324466 4.321462 2.516284 3.830844 4.655174 5.492348 1.411598 0.000000 6.118426 5.556460 5.159743 3.691611 8.184324 7.915277 3.615419 5.007319 2.528043 3.133765 5.907480 6.204583 1.396613 2.410500 0.000000 4.869328 5.190645 2.962111 2.455597 6.662197 6.590938 4.620335 5.682189 3.804482 5.011134 5.918041 6.774181 2.440031 1.398195 2.783768 0.000000 6.598609 6.453659 5.193752 4.207038 8.719723 8.545035 4.830854 6.217704 3.812576 4.496873 6.944790 7.359553 2.434213 2.792715 1.394313 2.416456 0.000000 6.050654 6.293862 4.242735 3.721726 8.039954 7.957262 5.237163 6.496466 4.305525 5.275480 6.944020 7.601911 2.810271 2.416047 2.409127 1.392810 1.393645 0.000000 3.455157 3.612350 1.233570 1.363945 3.623195 3.726480 4.144300 4.425320 4.050989 5.302836 3.913052 5.211180 3.660880 2.489674 4.851958 3.054311 5.168861 4.422102 0.000000 3.109217 3.200542 2.362590 2.404422 2.203848 2.272002 4.658517 4.447526 4.772544 5.955595 3.577543 5.055191 4.764936 3.770681 6.072008 4.478196 6.539227 5.855138 1.480028 0.000000 2.367041 2.375624 3.697548 3.089901 2.129970 1.332186 5.015250 4.505801 5.029412 6.215553 3.706569 5.200318 5.292390 4.487419 6.648768 5.343436 7.259423 6.692658 2.661872 1.420575 0.000000 4.279487 4.339533 2.914444 3.657302 1.347321 2.235085 5.515250 5.136150 5.902087 6.930591 3.942537 5.369143 5.941030 4.951178 7.225349 5.552510 7.652901 6.913682 2.521078 1.387385 2.209226 0.000000 1.380343 1.393254 4.569001 3.288915 3.531918 2.407794 5.065253 4.594716 4.741540 5.989325 4.228854 5.583325 5.104352 4.502420 6.404594 5.430498 7.094803 6.670383 3.419956 2.651713 1.487093 3.679945 0.000000 5.693017 5.658744 5.407880 5.991467 1.457524 2.426990 7.358161 6.550480 7.919033 8.802165 5.148992 6.424282 8.228179 7.357226 9.571762 8.038454 10.107513 9.410328 4.991940 3.630411 3.518088 2.519764 4.816625 0.000000 6.040844 4.658537 4.436446 3.263851 6.130465 6.133623 1.087103 2.181772 2.206080 2.205136 2.791417 2.811313 2.747238 3.237167 3.644963 4.365111 4.670797 4.965546 3.919148 4.593088 5.236315 5.300979 5.547000 7.269219 0.000000 5.313562 3.186508 6.032984 4.219162 5.845370 5.296080 2.181414 1.086516 2.818178 2.836793 2.214696 2.215468 4.224952 4.771980 5.337301 6.168817 6.615077 6.962520 4.985114 4.880450 4.632241 5.667358 4.406988 6.899238 3.105281 0.000000 4.304291 2.839128 5.190098 2.949503 6.415857 5.787111 2.202832 2.743737 1.088757 2.202616 3.794874 4.247068 2.184197 2.942188 3.223968 4.246598 4.449379 4.854960 4.211102 4.698815 4.651774 5.910264 4.080789 7.761528 3.079891 2.553846 0.000000 7.186227 5.738224 6.343843 4.734852 8.335577 8.090436 2.232750 3.509062 2.235845 1.084136 4.779269 4.371283 2.834106 4.107015 2.893222 5.082860 4.157522 5.098106 5.807391 6.633056 7.054574 7.568813 6.909869 9.553037 2.481387 3.863205 3.103312 0.000000 6.696673 4.908845 6.913718 4.958593 8.046186 7.567339 2.233653 2.817897 2.227342 1.084757 4.318415 3.850631 3.512694 4.716505 3.967960 5.936777 5.358176 6.198376 6.089140 6.573058 6.626226 7.550463 6.240535 9.230000 3.104278 2.660508 2.467806 1.825870 0.000000 5.220926 3.881423 3.897618 3.282232 3.823511 4.008110 2.770382 2.227538 3.811373 4.276092 1.084377 2.233665 4.428138 4.203823 5.687090 5.330303 6.562153 6.405276 3.185682 2.996698 3.524976 3.254217 4.325151 4.800373 2.578140 3.100349 4.091812 4.910121 4.829388 0.000000 4.963396 3.246777 5.170560 4.148859 3.679454 3.415333 3.494553 2.239268 4.373858 4.801239 1.084117 2.241697 5.341870 5.242356 6.670778 6.498618 7.697225 7.617774 4.190989 3.481175 3.243556 3.748207 3.745629 4.520764 3.818488 2.503377 4.224695 5.681628 4.984253 1.823182 0.000000 7.163470 5.146048 6.958587 5.796918 6.092943 5.945344 3.499409 2.238413 4.798962 4.390325 2.239833 1.084481 6.051535 6.463205 7.110676 7.779046 8.320987 8.610244 6.122211 5.793362 5.734260 6.031630 6.030290 6.726130 3.843743 2.503248 4.895023 5.100243 4.291724 3.120016 2.542524 0.000000 7.329959 5.557856 6.056643 5.198893 6.164327 6.288896 2.777941 2.229020 4.290312 3.815086 2.233478 1.085144 5.256839 5.643163 6.193845 6.821855 7.278310 7.549612 5.467409 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5.577203 4.193826 3.903121 3.205591 5.058426 1.090699 8.180035 7.682497 8.406689 10.403747 10.030403 5.767945 5.386167 7.671827 7.927975 11.019288 8.079659 11.800679 6.473849 10.529805 3.560099 4.992027 1.784241 0.000000 6.398739 6.389266 5.323603 6.263966 2.077947 3.309735 7.615917 6.915924 8.264993 9.101006 5.464453 6.666170 8.473254 7.554880 9.767740 8.134257 10.224313 9.476884 5.137778 3.955982 4.200513 2.630363 5.607315 1.088477 7.372443 7.407595 8.242161 9.759992 9.616065 4.947299 5.006698 7.040474 6.982206 10.535418 7.680352 11.277302 6.273763 10.044241 2.492251 5.828211 1.781776 1.782078 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:1.2199,-1.5937,2.561;.8606,.5552,2.2395;.2163,-2.109,-1.7501;-.5733,-.8327,-.0175;3.9319,-.4814,-.6775;3.687,-.2691,.628;-1.6034,2.2379,-.4069;-.3278,2.9426,-.0702;-2.2714,1.327,.608;-2.9161,2.6371,.2231;.9611,2.5156,-.7327;.3296,3.8427,-1.0898;-2.8343,.008,.184;-1.9651,-1.056,-.1398;-4.2107,-.2143,.1032;-2.4762,-2.2976,-.5299;-4.7259,-1.4466,-.297;-3.8537,-2.4867,-.6127;.4185,-1.3592,-.7917;1.7932,-.9503,-.4264;2.3939,-.5426,.7947;2.8358,-.899,-1.3403;1.8466,-.4268,2.1726;5.2702,-.2618,-1.2114;-1.6679,1.8951,-1.4365;-.2498,3.2573,.9668;-1.7944,1.3203,1.5866;-3.8055,2.6066,-.3962;-2.9044,3.4333,.9597;.9039,1.7167,-1.4638;1.8698,2.5184,-.1415;.8096,4.7503,-.7405;-.1467,3.9287,-2.061;-4.8853,.5968,.3541;-1.7999,-3.1073,-.764;-5.7986,-1.5931,-.3574;-.3087,-.0653,.5845;-4.2407,-3.4523,-.919;2.8512,-1.1181,-2.3959;2.6118,-.1794,2.9068;5.5584,.7786,-1.0571;5.9777,-.9194,-.7048;5.2588,-.4854,-2.2766; 0.3453133 0.1798494 0.1513754 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= 1.97D-06 NBF= 1107 NBsUse= 1101 1.00D-06 EigRej= 9.83D-07 NBFU= 1101 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 -1136.85406407242 -1136.92381046385 -0.069746391431 -1136.92386814879 -0.000057684937 -1136.92417410400 -0.000305955210 -1136.92420219516 -0.000028091163 -1136.92420620827 -0.000004013112 -1136.92420680330 -0.000000595025 -1136.92420683175 -0.000000028452 -1136.92420683262 -0.000000000870 -1136.92420683297 -0.000000000352 -1136.92420683 10 1.131845920195e+03 -6.909373687839e+03 2.514069068197e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243561362 LenY= 4241995110 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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2.56666 2.57251 2.59750 2.61036 2.62072 2.64296 2.66542 2.67789 2.68916 2.70540 2.70951 2.72207 2.73390 2.73882 2.75875 2.76085 2.76634 2.77713 2.78331 2.80024 2.80571 2.81096 2.81795 2.82710 2.83704 2.84183 2.85550 2.86467 2.87442 2.88300 2.88942 2.89419 2.89768 2.91191 2.91635 2.91694 2.92147 2.93186 2.93309 2.94014 2.94933 2.95655 2.96424 2.96959 2.97821 2.98716 2.98766 2.99251 3.00287 3.01239 3.01539 3.01913 3.02535 3.03077 3.03754 3.03925 3.05696 3.06807 3.06977 3.08145 3.08686 3.09082 3.09538 3.10439 3.11808 3.11989 3.13259 3.14076 3.15198 3.15365 3.16252 3.17384 3.18591 3.18881 3.19213 3.19730 3.20670 3.21639 3.21947 3.22756 3.23123 3.23876 3.24427 3.25097 3.26224 3.26810 3.27165 3.28014 3.28511 3.28866 3.29976 3.31315 3.31554 3.33107 3.33813 3.33967 3.34843 3.35080 3.36004 3.36600 3.38500 3.38641 3.40080 3.41269 3.42546 3.42775 3.43168 3.43399 3.44087 3.44562 3.45555 3.46116 3.47551 3.48121 3.48402 3.49459 3.50572 3.51256 3.51791 3.52777 3.53168 3.53898 3.54081 3.54852 3.55988 3.58155 3.58815 3.58856 3.59325 3.59820 3.60131 3.61383 3.62177 3.63756 3.64149 3.65404 3.65763 3.66370 3.67406 3.69195 3.69431 3.70177 3.70521 3.71631 3.72993 3.73856 3.74222 3.74997 3.77412 3.77694 3.79934 3.80503 3.81720 3.82305 3.82647 3.82875 3.83476 3.85661 3.86778 3.87781 3.88831 3.90722 3.92553 3.93321 3.95041 3.96756 3.97804 3.98312 3.98729 4.00121 4.00370 4.01460 4.02161 4.03054 4.03655 4.04071 4.04926 4.05700 4.08102 4.09371 4.11164 4.12179 4.13214 4.14217 4.16216 4.16927 4.17219 4.18361 4.19454 4.20475 4.21526 4.22693 4.23051 4.24963 4.25303 4.26212 4.27024 4.27506 4.28981 4.29837 4.30233 4.30810 4.32065 4.32433 4.33117 4.34525 4.35380 4.35814 4.37328 4.37618 4.39974 4.40185 4.40690 4.41868 4.42507 4.43042 4.44033 4.44648 4.45301 4.45846 4.47191 4.47813 4.48213 4.49396 4.49778 4.50258 4.50585 4.51857 4.52490 4.53425 4.54305 4.54902 4.55354 4.55593 4.56447 4.57055 4.59049 4.60086 4.61608 4.62741 4.64540 4.66468 4.67708 4.68424 4.69832 4.70358 4.71504 4.72363 4.72582 4.73205 4.74523 4.74871 4.75830 4.77453 4.78148 4.78750 4.80509 4.81231 4.83186 4.84483 4.85628 4.86171 4.87959 4.89612 4.90478 4.91907 4.92398 4.93386 4.94247 4.95069 4.96942 4.98781 5.00117 5.03317 5.05957 5.08021 5.09417 5.13247 5.14890 5.15190 5.16528 5.18988 5.22621 5.23541 5.23989 5.25268 5.26389 5.29045 5.33142 5.35291 5.36548 5.39026 5.41019 5.42300 5.43878 5.44875 5.47444 5.53640 5.60455 5.61464 5.65111 5.66385 5.67692 5.69660 5.71424 5.74481 5.76196 5.76704 5.77025 5.77207 5.78487 5.79454 5.80696 5.81898 5.88535 5.90053 5.94260 5.97702 5.99493 6.05773 6.12521 6.17991 6.23654 6.28229 6.30703 6.39463 6.45789 6.50768 6.52621 6.57668 6.60667 6.61684 6.62397 6.63468 6.64164 6.64566 6.68505 6.71100 6.73590 6.75593 6.78998 6.83529 6.87315 6.89712 6.90838 6.94011 7.02026 7.09483 7.09939 7.14524 7.17171 7.18214 7.19460 7.20791 7.21382 7.22472 7.26150 7.27748 7.29726 7.30633 7.32393 7.33055 7.33838 7.34450 7.34576 7.36707 7.37347 7.37914 7.38239 7.41017 7.42322 7.44030 7.44685 7.44945 7.46378 7.47228 7.47357 7.48674 7.49545 7.54379 7.55100 7.56628 7.57307 7.58474 7.59038 7.61688 7.63862 7.65409 7.65847 7.67571 7.68863 7.68933 7.70253 7.73017 7.74970 7.76192 7.77574 7.81238 7.82006 7.87214 7.88000 7.89579 7.92895 7.93260 7.94133 7.94652 7.95256 7.96593 7.97332 7.99517 8.00828 8.02115 8.05038 8.06298 8.07606 8.09295 8.09564 8.13334 8.15918 8.20573 8.23194 8.29065 8.31028 8.34050 8.34937 8.36044 8.40906 8.45310 8.46082 8.49257 8.50049 8.51127 8.54342 8.67413 8.70109 8.82755 8.92736 8.94186 9.00035 9.07882 9.39173 10.16982 10.45952 10.48680 10.51165 10.58368 10.68120 10.77464 10.80310 10.85431 10.97066 11.03064 11.24993 11.40944 11.46166 12.19591 14.43008 14.48664 14.68176 14.85173 15.10868 19.31996 19.34269 19.37107 19.39135 19.41646 19.43464 19.46121 19.47534 19.68419 19.78741 24.12767 24.37019 24.37479 24.39350 24.46229 24.62195 24.66640 24.69351 24.70891 24.82180 24.96047 25.00698 25.14459 25.24028 25.36524 25.41315 25.47986 25.78560 36.14032 36.19222 36.24348 50.45964 67.01915 67.03152 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 -0.441135 -0.446949 -0.849539 -0.766849 -0.423541 -0.731780 -0.025945 0.056347 -0.162417 -0.309537 -0.408098 -0.441227 0.613117 0.307274 -0.397088 -0.065296 -0.399242 -0.263232 0.606537 0.202031 0.077923 0.123425 0.894538 -0.060758 0.123929 0.126330 0.167151 0.160997 0.155561 0.172850 0.161565 0.164969 0.158598 0.151251 0.153834 0.152165 0.412893 0.150102 0.215716 0.192663 0.162227 0.160457 0.168184 -0.00000 4.7162 3.8896 -0.6178 6.1444 -106.4228 -146.2609 -142.9669 -2.5550 -11.3653 -0.3870 25.4607 -14.3774 -11.0834 -2.5550 -11.3653 -0.3870 140.4225 1.1221 31.8571 -2.1681 -21.0264 -57.7303 51.8105 19.3131 20.6605 1.8335 -5309.3318 -2845.2751 -1158.2935 -59.1922 -274.7089 58.5253 19.8998 -4.1994 -18.1416 -1478.1356 -1190.9372 -725.3884 61.6642 25.5049 -41.0859 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ12 APULGAR 2021-12-24T00:00:00.000 0 Single Point sedaxane_trans CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1136.9242068 RMSD=9.431e-09 Dipole=1.8895956,1.4671157,-0.3474227 Quadrupole=18.906953,-10.5960517,-8.3109013,-3.1727237,-8.1149447,0.0602263 PG=C01 [X(C18H19F2N3O1)] 0 1.1726104835 -1.3812235307 2.6530246692 0 0.8618758595 0.7442377822 2.1668054315 0 0.1771811024 -2.2018107535 -1.6124726035 0 -0.5919299667 -0.7804558681 0.013193557 0 3.9227526868 -0.5773682976 -0.6440617788 0 3.6766785337 -0.261035416 0.6399855051 0 -1.5528801024 2.2729005173 -0.6149195119 0 -0.2636693813 2.9737055977 -0.3250468931 0 -2.2452119622 1.4565149464 0.4621519647 0 -2.8593742077 2.7470420711 -0.0252175845 0 1.018474652 2.4698480385 -0.9453231775 0 0.4178201723 3.7791216599 -1.4061794455 0 -2.8348806173 0.1215185824 0.136300737 0 -1.9877329602 -0.9825671301 -0.1002250263 0 -4.2154779737 -0.076689898 0.0642357573 0 -2.5242134941 -2.2389624504 -0.3978985716 0 -4.7556893957 -1.3245564829 -0.2441615222 0 -3.9050657936 -2.4042106509 -0.4744518305 0 0.3915311996 -1.3856411591 -0.7126854302 0 1.7732049834 -0.9797116906 -0.3710963356 0 2.3771581604 -0.4931692028 0.8190923228 0 2.820709632 -1.0206560554 -1.2798838205 0 1.8264549816 -0.2610225773 2.1808114787 0 5.2679190228 -0.4278954781 -1.1849502476 0 -1.6203339904 1.8541697882 -1.6158729472 0 -0.1834134109 3.3647168449 0.6854906615 0 -1.772820961 1.5141702032 1.4413935836 0 -3.7463845628 2.688542563 -0.6458149765 0 -2.8335392445 3.5966327273 0.6487453844 0 0.9470589251 1.6190151458 -1.6137963742 0 1.9243648814 2.4981189308 -0.3504511516 0 0.9159229227 4.7001875075 -1.1239919516 0 -0.0522339136 3.8011101519 -2.3839849485 0 -4.8732816991 0.765426069 0.2486060443 0 -1.8646987735 -3.0785303004 -0.5655588619 0 -5.8311253638 -1.4521839045 -0.2997875937 0 -0.3133543663 0.024644177 0.5567081317 0 -4.3117673824 -3.3818340989 -0.7087575828 0 2.8359983895 -1.3197973974 -2.3155894439 0 2.5935889326 0.0251373135 2.8987231286 0 5.5780459562 0.6148750805 -1.1085093467 0 5.9585396099 -1.0600562269 -0.6254494257 0 5.2563595164 -0.7316996498 -2.2301069108