Gaussian 16 GINC-CIBELES2-332 APULGAR Optimization sedaxane_cis/ CONF4 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:1.1137,1.5398,-1.7038;1.2286,-.3777,-2.7317;.5872,-2.4428,1.127;-.382,-.7378,-.03;4.1701,-.5697,.4449;3.8738,.0822,-.6691;-1.684,2.2908,-.012;-1.6061,2.0709,1.4599;-2.2007,1.2082,-.9368;-3.0045,2.4494,-.6925;-1.0553,3.1527,2.3393;-.2663,1.8995,2.1076;-2.6625,-.1106,-.4176;-1.7401,-1.0764,.0289;-4.0158,-.4239,-.403;-2.2024,-2.3148,.4776;-4.4774,-1.6534,.0428;-3.5612,-2.5933,.4813;.6799,-1.4205,.4664;2.0177,-.8626,.1874;2.5779,-.0742,-.8442;3.1025,-1.1604,.9876;1.9751,.5331,-2.0539;5.5285,-.6129,.9392;-.8694,2.8866,-.4122;-2.4173,1.4864,1.8821;-1.7068,1.1591,-1.9046;-3.8939,2.3623,-.079;-3.0926,3.166,-1.499;-1.5093,3.3026,3.3109;-.7089,4.0646,1.8673;.6128,1.9714,1.4772;-.1727,1.1874,2.9177;-4.7245,.3152,-.7551;-1.5156,-3.0675,.8247;-5.5371,-1.8715,.0425;-.1989,.1857,-.3912;-3.8956,-3.561,.8326;3.1673,-1.7414,1.8935;2.7302,.9494,-2.7209;5.577,-.2049,1.9464;5.8953,-1.6372,.948;6.1535,-.0162,.2826; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-2989418/Gau-17444.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-2989418/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_cis/octanol/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=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_cis/ CONF4 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 1.3704 1.3588 1.2207 1.4009 1.3565 1.0083 1.3244 1.3354 1.4462 1.317 1.4903 1.5147 1.494 1.0857 1.499 1.4981 1.0853 1.4988 1.4907 1.0877 1.0839 1.0825 1.4989 1.0829 1.0837 1.0842 1.0826 1.4082 1.3891 1.396 1.3869 1.0828 1.387 1.0765 1.3839 1.082 1.0825 1.476 1.4141 1.3805 1.4817 1.0781 1.0901 1.0877 1.088 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 128.4495 114.3597 116.7355 112.3815 120.82 126.7868 105.8725 121.0199 120.7755 113.9451 115.0342 115.9179 119.4815 119.3826 115.1313 115.7868 116.0188 121.6952 114.8743 120.6432 115.2107 114.2468 117.3141 118.7855 117.7598 118.0618 114.0894 118.1806 117.9802 118.3693 117.8993 114.1007 117.7909 118.4257 117.4718 118.6683 114.1203 120.9435 120.3291 118.7005 117.1274 123.3023 119.5579 121.836 118.7045 119.4588 120.2303 120.8366 118.9331 118.9231 120.3056 120.7709 120.7517 118.8834 120.3649 124.0592 119.1882 116.7494 135.0415 121.4065 103.408 111.0398 117.3947 131.5285 107.2902 122.1245 130.5841 105.9312 110.3772 108.1346 110.8555 109.3474 111.9791 110.311 110.3326 108.5243 109.3035 109.1718 109.1717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 172.1468 -9.1452 0.2273 178.9353 -4.1422 176.5231 167.6144 -11.7202 0.8503 179.6889 -0.9371 179.4182 -179.6917 0.6636 121.9698 -117.1618 2.4104 -59.3711 61.4972 -178.9306 -0.4276 -178.4703 178.3909 108.3002 -36.8048 -110.638 179.2713 34.1663 34.5565 -35.5342 179.3608 0.5745 -144.3407 144.0438 -0.8714 -2.1301 141.7613 -146.6793 -2.788 142.8314 -1.1866 -1.7519 -145.7699 1.7606 -142.3879 146.5676 2.4191 3.6089 -139.8362 147.3623 3.9173 -74.3353 107.5764 -145.1424 36.7693 70.7806 -107.3077 -144.2145 -0.1938 -0.0189 144.0018 0.3886 -178.37 178.5074 -0.2512 178.413 -1.2979 0.2823 -179.4286 -178.5615 1.4129 0.1165 -179.909 -0.171 -179.9444 179.5378 -0.2356 -0.0033 179.9237 -179.9783 -0.0512 0.0277 -179.8983 179.7999 -0.126 152.414 -22.4272 -28.2174 156.9415 -175.588 2.0905 -0.1131 177.5655 176.8617 -3.5345 0.6067 -179.7895 -113.8943 129.0507 6.6342 68.5461 -48.5089 -170.9254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2134.8763712887 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= 1.15D-06 NBF= 642 NBsUse= 639 1.00D-06 EigRej= 5.16D-07 NBFU= 639 Berny optimization. local minimum Step number 56 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00160 0.00371 0.00541 0.00863 0.00973 0.01207 0.01382 0.01551 0.01728 0.01873 0.02005 0.02026 0.02084 0.02198 0.02231 0.02263 0.02270 0.02281 0.02297 0.02333 0.02417 0.02565 0.02706 0.02946 0.03141 0.03181 0.03344 0.03614 0.03858 0.04119 0.04245 0.04375 0.05069 0.06559 0.06799 0.07761 0.07853 0.08077 0.09365 0.10090 0.10303 0.10493 0.10606 0.11028 0.11240 0.14647 0.15289 0.15514 0.15671 0.15884 0.15947 0.15990 0.16002 0.16024 0.16096 0.16176 0.16659 0.16730 0.17270 0.17720 0.19133 0.21180 0.22080 0.22685 0.23212 0.23720 0.24059 0.24391 0.24742 0.24850 0.25400 0.26449 0.26607 0.26925 0.28113 0.28758 0.29947 0.30957 0.32383 0.33305 0.33362 0.33685 0.34783 0.34973 0.35088 0.35138 0.35211 0.35374 0.35512 0.35546 0.35547 0.35638 0.35653 0.35689 0.35701 0.35719 0.35741 0.35770 0.36053 0.36164 0.36554 0.37149 0.38139 0.39202 0.41827 0.43977 0.44711 0.45788 0.46823 0.47308 0.47633 0.47981 0.48942 0.50560 0.52355 0.53449 0.55250 0.59050 0.62736 0.67014 0.74616 0.96083 -2.97471535e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.63519 2.60731 2.33102 2.67389 2.57915 1.90939 2.54193 2.54468 2.75429 2.51750 2.82837 2.88199 2.85230 2.05346 2.85569 2.85128 2.05113 2.85314 2.82910 2.05609 2.05002 2.04863 2.85779 2.04941 2.05071 2.04944 2.04867 2.66728 2.63966 2.64336 2.63407 2.04893 2.63126 2.04150 2.63321 2.04926 2.04939 2.79816 2.68573 2.62330 2.80832 2.03705 2.05811 2.05689 2.06145 2.06060 2.21101 2.00621 2.03041 1.95852 2.09371 2.23084 1.83966 2.11286 2.10019 1.99001 2.00612 2.03073 2.09107 2.09179 2.00103 2.02280 2.02189 2.12347 1.99515 2.12370 2.01182 1.98702 2.03657 2.07716 2.04690 2.06211 2.00049 2.06325 2.05081 2.06556 2.05293 1.99980 2.04762 2.06382 2.05272 2.07100 1.99717 2.10099 2.11866 2.06338 2.05989 2.12078 2.10217 2.12160 2.07125 2.09032 2.09497 2.08986 2.09836 2.08546 2.09579 2.10193 2.09870 2.08355 2.10092 2.15818 2.09918 2.02569 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-0.00003 0.00002 0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00006 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00004 0.00002 0.00005 0.00006 0.00000 0.00001 -0.00004 -0.00006 0.00001 -0.00002 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 2.63519 2.60731 2.33102 2.67389 2.57914 1.90939 2.54192 2.54468 2.75428 2.51750 2.82837 2.88198 2.85230 2.05346 2.85569 2.85127 2.05113 2.85314 2.82910 2.05609 2.05002 2.04863 2.85779 2.04941 2.05071 2.04944 2.04867 2.66728 2.63966 2.64336 2.63407 2.04893 2.63126 2.04150 2.63321 2.04926 2.04939 2.79816 2.68573 2.62330 2.80832 2.03705 2.05811 2.05689 2.06145 2.06060 2.21102 2.00621 2.03042 1.95853 2.09372 2.23083 1.83966 2.11286 2.10019 1.99001 2.00613 2.03073 2.09107 2.09180 2.00103 2.02280 2.02189 2.12348 1.99515 2.12370 2.01182 1.98701 2.03657 2.07716 2.04690 2.06212 2.00049 2.06326 2.05081 2.06556 2.05293 1.99980 2.04762 2.06382 2.05272 2.07100 1.99717 2.10099 2.11865 2.06339 2.05989 2.12078 2.10217 2.12160 2.07125 2.09032 2.09497 2.08986 2.09835 2.08545 2.09579 2.10193 2.09870 2.08355 2.10092 2.15818 2.09918 2.02570 2.33835 2.13594 1.80889 1.94191 2.04412 2.29687 1.87567 2.13321 2.27420 1.83464 1.93226 1.88159 1.94374 1.89850 1.96730 1.89358 1.91421 1.90941 1.91587 1.91474 1.91587 2.53127 -0.63867 -0.31458 2.79867 0.04010 -3.08400 2.88238 -0.24172 0.01399 3.14059 -0.01435 -3.14147 -3.13951 0.01656 3.07167 -1.11896 0.98330 -0.08749 2.00507 -2.17585 -0.00818 -3.12715 -3.11488 1.93763 -0.58830 -1.88093 -3.11160 0.64565 0.65792 -0.57276 -3.09869 -0.02462 -2.52259 2.48038 -0.01760 -0.04679 2.47147 -2.57226 -0.05401 2.48594 -0.03165 -0.03332 -2.55091 0.02834 -2.47977 2.54726 0.03915 0.06714 -2.44360 2.59353 0.08278 -1.25974 1.90105 -2.50790 0.65289 1.24095 -1.88144 -2.52769 0.00064 -0.00278 2.52555 -0.00404 -3.11760 3.11895 0.00539 3.12923 -0.01738 0.00643 -3.14018 -3.12584 0.01422 -0.01327 3.12679 -0.01031 3.13618 3.13635 -0.00035 0.00938 -3.13860 -3.13067 0.00454 0.00227 -3.13287 3.13895 0.00381 2.76351 -0.37603 -0.39494 2.74871 -3.13988 -0.02522 -0.00008 3.11459 -3.13473 -0.00920 0.00838 3.13392 -2.04513 2.20350 0.06403 1.12465 -0.90991 -3.04937 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000284 0.000047 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.088587e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 20 21 22 23 24 24 24 23 23 19 14 19 37 6 22 24 21 8 9 10 25 11 12 26 10 13 27 28 29 12 30 31 32 33 14 15 16 17 34 18 35 18 36 38 20 21 22 23 39 40 41 42 43 1.3945 1.3797 1.2335 1.415 1.3648 1.0104 1.3451 1.3466 1.4575 1.3322 1.4967 1.5251 1.5094 1.0866 1.5112 1.5088 1.0854 1.5098 1.4971 1.088 1.0848 1.0841 1.5123 1.0845 1.0852 1.0845 1.0841 1.4115 1.3968 1.3988 1.3939 1.0842 1.3924 1.0803 1.3934 1.0844 1.0845 1.4807 1.4212 1.3882 1.4861 1.078 1.0891 1.0885 1.0909 1.0904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 14 14 19 6 6 22 5 8 8 8 9 10 7 7 7 11 12 7 7 10 10 13 7 7 9 9 28 8 8 12 12 30 8 8 11 11 32 9 9 14 4 4 13 13 13 17 14 14 18 15 15 18 16 16 17 3 3 4 19 19 21 6 6 20 5 5 20 1 1 1 2 2 21 5 5 5 41 41 42 4 4 4 5 5 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 19 37 37 22 24 24 21 9 10 25 25 25 11 12 26 26 26 13 27 13 27 27 28 29 28 29 29 30 31 30 31 31 32 33 32 33 33 14 15 15 13 16 16 17 34 34 18 35 35 18 36 36 17 38 38 4 20 20 21 22 22 20 23 23 20 39 39 2 21 40 21 40 40 41 42 43 42 43 43 126.6817 114.9471 116.334 112.2151 119.9607 127.8176 105.4048 121.0579 120.3323 114.0192 114.9422 116.3522 119.8093 119.851 114.6505 115.8981 115.8455 121.6657 114.3137 121.6792 115.2688 113.8477 116.6869 119.0125 117.279 118.1503 114.6195 118.2158 117.5027 118.348 117.6241 114.5801 117.3199 118.2484 117.612 118.6596 114.4292 120.3777 121.3902 118.2232 118.023 121.5115 120.4454 121.5588 118.6739 119.7667 120.0328 119.7401 120.2271 119.4878 120.08 120.4316 120.2465 119.3786 120.3739 123.6547 120.2744 116.0633 133.9777 122.3803 103.642 111.2634 117.1196 131.6007 107.4682 122.2235 130.3019 105.1176 110.7103 107.8071 111.3678 108.7761 112.7182 108.4942 109.6759 109.4011 109.7712 109.7064 109.7715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 19 19 37 37 14 14 37 37 22 24 6 6 24 24 6 6 6 22 22 22 5 5 9 9 9 10 10 10 25 25 25 8 8 25 25 8 8 25 25 7 7 26 26 7 7 26 26 13 13 27 27 7 7 10 10 27 27 30 30 31 31 9 9 15 15 9 9 14 14 4 4 13 13 13 13 34 34 14 14 35 35 15 15 36 36 3 3 4 4 19 19 22 22 19 19 21 21 6 6 6 20 20 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 14 14 14 14 19 19 19 19 6 6 22 22 22 22 24 24 24 24 24 24 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 13 16 13 16 3 20 3 20 21 21 20 39 20 39 41 42 43 41 42 43 20 23 11 12 26 11 12 26 11 12 26 13 27 13 27 28 29 28 29 30 31 30 31 32 33 32 33 28 29 28 29 14 15 14 15 14 15 32 33 32 33 4 16 4 16 17 34 17 34 18 35 18 35 18 36 18 36 17 38 17 38 16 38 16 38 21 22 21 22 6 23 6 23 5 39 5 39 1 2 40 1 2 145.0292 -36.5946 -18.0231 160.3531 2.299 -176.6984 165.1471 -13.8503 0.8006 179.9416 -0.8213 -179.9931 -179.8793 0.9489 175.9966 -64.1088 56.3423 -5.0099 114.8846 -124.6643 -0.4682 -179.1719 -178.4687 111.0188 -33.7064 -107.7685 -178.281 36.9938 37.6969 -32.8157 -177.5409 -1.411 -144.5341 142.1145 -1.0085 -2.6809 141.6047 -147.3803 -3.0947 142.4339 -1.8134 -1.909 -146.1562 1.6241 -142.0802 145.9477 2.2434 3.846 -140.009 148.5979 4.7429 -72.178 108.9214 -143.6922 37.4073 71.1008 -107.7997 -144.8264 0.0363 -0.1598 144.7029 -0.2316 -178.6259 178.7032 0.309 179.2917 -0.9954 0.3682 -179.9189 -179.0977 0.8144 -0.7604 179.1517 -0.5907 179.6898 179.6994 -0.0201 0.5376 -179.8284 -179.374 0.26 0.1302 -179.5002 179.8487 0.2183 158.3401 -21.5457 -22.6262 157.488 -179.9052 -1.4482 -0.0044 178.4526 -179.6048 -0.5235 0.4797 179.561 -117.1748 126.2533 3.6712 64.4408 -52.1311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0465373774 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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4.356126 1.084499 2.240670 5.202049 5.481306 5.846058 6.330457 6.639757 6.855424 5.481304 5.868456 6.593520 6.057004 7.216594 7.577954 3.839968 2.498284 5.665348 4.217674 5.068744 0.000000 5.347013 7.180134 6.012299 5.195710 6.248052 6.301830 2.776980 2.230662 4.297115 3.790534 1.085191 2.233044 5.171482 5.568393 6.054891 6.708020 7.110055 7.393717 5.446781 5.505180 5.845500 5.807965 6.261328 7.044693 2.613841 3.102118 4.896005 4.066227 4.215824 1.825614 0.000000 3.740236 5.137452 3.847243 3.294175 3.900464 4.035043 2.772010 2.225933 3.843068 4.274570 2.232365 1.084516 4.380374 4.155051 5.606020 5.250852 6.457721 6.301328 3.167357 3.009942 3.511000 3.333994 4.247598 4.911603 2.569194 3.097018 4.237546 4.796324 4.927809 3.119976 2.518101 0.000000 5.165088 6.142900 3.266992 3.553265 4.700588 5.203811 3.494130 2.236122 4.400285 4.789126 2.243854 1.084111 4.408603 4.020213 5.376462 4.740526 5.929982 5.647589 3.192864 3.598656 4.623498 3.716421 5.537846 5.622999 3.809645 2.495498 5.100949 4.934596 5.681957 2.547171 3.122603 1.823175 0.000000 6.062494 6.809296 6.129308 4.559774 8.954360 8.632622 3.762478 4.255901 2.716658 2.819980 5.620790 5.596280 2.140135 3.390847 1.084247 3.865206 2.149225 3.390362 5.757925 6.895393 7.385175 8.048711 7.044138 10.331861 4.711257 3.718900 3.372505 2.399160 3.453611 6.007959 6.133411 6.093357 5.968633 0.000000 5.573387 4.918367 2.426650 2.687739 6.298996 6.378663 5.402125 5.155318 4.672431 5.934344 6.410439 5.270731 3.415452 2.150118 3.861233 1.080315 3.395189 2.149516 2.821532 4.217720 5.226071 5.131218 5.531465 7.606310 6.063089 4.725778 5.018955 6.032303 6.858135 6.827631 7.242316 5.501241 4.919173 4.945460 0.000000 7.563038 7.688828 6.167647 5.293339 9.795236 9.658872 5.715886 5.770827 4.675923 5.137412 7.135548 6.839591 3.413485 3.878845 2.152702 3.400254 1.084424 2.156011 6.226319 7.619480 8.378973 8.693279 8.219519 11.167514 6.721106 4.944168 5.290533 4.632655 5.895444 7.327350 7.891975 7.440504 6.835500 2.475709 4.294177 0.000000 2.117042 2.810372 3.147220 1.010405 4.492811 4.034538 2.787243 3.264920 2.400721 3.756369 4.436615 3.357320 2.547985 2.056470 3.927611 3.306919 4.709742 4.458206 2.026611 2.513913 2.764386 3.824710 2.665725 5.924392 2.912719 3.664179 2.311109 4.458944 4.398181 5.330153 4.809297 3.017789 3.772764 4.621427 3.651247 5.774459 0.000000 7.363606 6.916998 4.693783 4.595721 8.685150 8.725138 6.337717 6.124066 5.392377 6.329383 7.458655 6.702755 3.895448 3.396554 3.394692 2.143946 2.155457 1.084491 5.100107 6.555890 7.508920 7.490808 7.606854 9.998066 7.240102 5.355623 5.905158 6.069730 7.236293 7.676652 8.346850 7.198371 6.395938 4.291930 2.468324 2.491071 5.405900 0.000000 5.298286 5.250133 2.828594 4.194512 2.126809 3.249343 6.032172 5.361057 6.501504 7.448218 5.505277 4.081393 6.355583 5.304915 7.532824 5.705497 7.821660 6.999804 2.910132 2.241625 3.273170 1.077959 4.727156 2.825268 5.968959 5.721643 6.722675 7.889607 8.221064 5.971425 6.016828 3.671439 3.560750 8.388875 5.229401 8.844001 4.518558 7.514103 0.000000 2.014852 2.014232 5.615111 4.380624 3.832309 2.521479 5.628636 6.332453 5.506981 6.598587 6.966655 5.923930 6.084974 5.608975 7.402691 6.605273 8.190232 7.835214 4.475283 3.519840 2.155173 4.314314 1.089106 4.903016 5.017037 7.068287 4.801669 7.572152 6.749025 7.993065 6.877151 4.990279 6.420860 7.957011 6.585318 9.224975 3.707105 8.655715 5.391207 0.000000 6.361234 6.417273 5.279134 6.283305 2.077384 3.308629 7.669446 7.131975 8.333275 9.161304 6.914331 5.714564 8.483906 7.549381 9.757952 8.095324 10.187376 9.424776 5.128764 3.956449 4.199242 2.630218 5.604687 1.088459 7.298706 7.718945 8.390860 9.734855 9.763305 7.406310 7.113393 5.038635 5.417054 10.534979 7.627872 11.231789 6.326412 9.972070 2.493068 5.828479 0.000000 6.104258 5.830800 5.919226 6.591122 2.094038 2.756925 8.232522 7.991746 8.701029 9.666585 7.967816 6.715974 8.913653 7.956192 10.243091 8.536997 10.703890 9.920903 5.553917 4.184279 3.915524 3.182956 5.082683 1.090874 7.748281 8.643307 8.536704 10.375610 10.159883 8.622949 8.066767 5.871860 6.587630 11.026974 8.035788 11.776663 6.514161 10.480274 3.521740 5.032346 1.782705 0.000000 5.717839 6.105530 6.094128 6.480164 2.090263 2.700895 7.399828 7.135926 8.134538 8.869555 6.853060 5.813000 8.579224 7.838980 9.935301 8.633016 10.574255 9.979974 5.588394 4.202166 3.885672 3.229861 5.038870 1.090422 6.798021 7.918854 8.034540 9.584151 9.292530 7.507727 6.788114 4.915151 5.846335 10.598335 8.324122 11.642879 6.241410 10.665031 3.600417 4.991619 1.781627 1.784314 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:-1.0472,.1183,2.4642;-1.5309,-2.0166,2.2198;-.4306,-1.3529,-2.121;.3878,-.8393,-.0433;-4.0653,.0808,-.665;-3.8563,-.0832,.6536;1.5824,2.1016,.8053;1.4413,2.3331,-.6666;2.2162,.823,1.3435;2.9437,2.1412,1.4561;.8405,3.6253,-1.1696;.0716,2.3296,-1.2995;2.6932,-.2626,.4297;1.7664,-1.0785,-.2542;4.0551,-.513,.246;2.2102,-2.1117,-1.0861;4.5028,-1.5323,-.5927;3.5745,-2.3316,-1.2569;-.6116,-.9644,-.9643;-1.9674,-.5802,-.5095;-2.5885,-.477,.7646;-2.9724,-.2142,-1.3943;-2.083,-.7551,2.1342;-5.3712,.5131,-1.1468;.7545,2.486,1.395;2.2421,1.9164,-1.2693;1.7721,.4572,2.267;3.7931,2.298,.7998;3.0439,2.5878,2.4389;1.2569,4.0691,-2.0672;.499,4.3409,-.4287;-.7794,2.1822,-.6435;-.0382,1.8864,-2.2828;4.7734,.1085,.7688;1.4908,-2.738,-1.5932;5.566,-1.7024,-.7216;.1702,-.3013,.7839;3.9069,-3.1338,-1.9065;-2.9613,-.1383,-2.4696;-2.8557,-.6581,2.8955;-5.3126,.6531,-2.2246;-6.1187,-.2464,-.9134;-5.6404,1.4549,-.6677; 0.3601549 0.1700836 0.1591627 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= 1.43D-06 NBF= 642 NBsUse= 639 1.00D-06 EigRej= 7.04D-07 NBFU= 639 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 664 664 664 664 664 MxSgAt= 43 MxSgA2= 43. 1 -1.62833230e+00 1.27948143e+00 -5.15908189e-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 -0.010755926 0.010716479 0.002763336 -0.008965475 -0.009517692 -0.009128638 -0.002468363 -0.017260574 0.010858203 0.000537782 0.003104223 -0.002379010 0.009459393 -0.003381297 0.008869662 0.010963358 0.010694093 -0.013164069 0.006301245 0.003831650 0.002082985 -0.005382106 -0.002629594 -0.002181448 0.000945695 -0.004197665 -0.005483190 -0.008260061 0.006052360 -0.002308542 -0.001263349 0.008723500 0.005109722 0.008463911 -0.005483960 0.002120765 -0.000444880 0.002047918 -0.002132392 -0.002164575 -0.000804742 0.000223006 -0.004039485 0.003055104 -0.001510584 0.002040460 -0.004980766 0.001921613 -0.004683033 -0.000616413 -0.000080777 -0.001429371 -0.004783175 0.001817958 0.004858429 0.010841192 -0.006137976 -0.004264489 -0.000784961 0.000394412 -0.010751098 0.000264889 -0.004669472 -0.003177403 -0.006032772 0.009089948 0.014737652 0.000816764 0.003429019 0.007879053 0.000054832 0.002661733 0.001067616 -0.000340081 0.000152764 -0.000127798 -0.000455953 -0.000649716 0.000740436 -0.000555412 0.000269236 -0.000165467 -0.000291574 0.000667854 -0.000041268 0.000878250 -0.000939900 -0.000511656 0.000143171 0.001199388 0.000254416 0.000684792 -0.000962004 0.000177503 -0.000299736 -0.000925098 0.000036156 -0.000833018 0.000939590 -0.000328176 0.000815376 -0.000329798 0.001922530 0.000577281 -0.000118378 -0.001646459 -0.000310855 0.000033874 0.001725627 0.002178376 -0.001554776 -0.000553115 -0.001463996 0.000541589 -0.000383266 -0.000179747 -0.000060662 -0.000169418 -0.000032274 -0.000854114 -0.000621967 0.000914218 0.002174895 0.000093665 -0.002380207 -0.000199527 0.000393276 0.001221998 -0.001551483 0.017260574 0.004759521 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1136.84780152677 -1136.84780172699 -0.000000200218 -1136.84780172854 -0.000000001548 -1136.84780172905 -0.000000000516 -1136.84780172920 -0.000000000145 -1136.84780172908 0.000000000121 -1136.84780172911 -0.000000000035 -1136.84780173 7 1.132200710312e+03 -6.921594296714e+03 2.519955773033e+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) PT587139.800S 2021-12-24T18:08:56.000 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 -0.089119 -0.101393 -0.401808 0.060594 0.174350 -0.219272 0.241265 -0.168711 -1.086377 -0.693009 -0.401160 -0.380607 1.106667 0.263575 -0.215986 -0.052690 -0.473716 -0.434767 -0.094150 0.269354 -0.411337 0.148254 -0.242680 -0.323287 0.172077 0.173455 0.221734 0.160816 0.166495 0.162203 0.160717 0.178414 0.174625 0.154258 0.172172 0.152498 0.310581 0.154891 0.180292 0.239757 0.195185 0.196358 0.199480 -0.00000 -24.70282 -24.70062 -19.10345 -14.41618 -14.35743 -14.35429 -10.35101 -10.29600 -10.22736 -10.22645 -10.22148 -10.21218 -10.19813 -10.18678 -10.18021 -10.17840 -10.17354 -10.17321 -10.17294 -10.17281 -10.17093 -10.16679 -10.16342 -10.16217 -1.26610 -1.20920 -1.08127 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1.67841 1.69283 1.70678 1.71873 1.72512 1.73438 1.73671 1.74442 1.75999 1.76190 1.76687 1.77383 1.78640 1.78922 1.79973 1.80551 1.81887 1.82732 1.83016 1.84435 1.84462 1.86042 1.86465 1.87274 1.88212 1.89076 1.90116 1.90887 1.91615 1.92353 1.92919 1.93797 1.94007 1.94801 1.95422 1.96462 1.97128 1.97676 1.99252 1.99544 2.01463 2.01986 2.03565 2.04327 2.04667 2.05604 2.06966 2.07180 2.08180 2.08555 2.08726 2.09127 2.10387 2.12634 2.13840 2.14636 2.16947 2.17788 2.17954 2.18930 2.21016 2.22199 2.23039 2.23123 2.23874 2.25486 2.27138 2.28852 2.30261 2.32372 2.33995 2.34838 2.37021 2.38222 2.39244 2.39633 2.40210 2.42379 2.42996 2.44623 2.45342 2.46781 2.46907 2.48054 2.48476 2.49856 2.50917 2.51280 2.52869 2.53837 2.57243 2.58195 2.59564 2.60430 2.61378 2.63555 2.64243 2.64923 2.66743 2.67418 2.68057 2.68878 2.70921 2.71906 2.72395 2.72931 2.73369 2.75298 2.75906 2.76498 2.77537 2.78459 2.79020 2.79693 2.80109 2.81576 2.82336 2.83330 2.84430 2.85352 2.86349 2.86672 2.87423 2.88345 2.89339 2.90389 2.91538 2.91854 2.93123 2.94053 2.94859 2.94907 2.96797 2.96894 2.98117 2.98835 2.99460 3.00719 3.02946 3.03509 3.04696 3.04915 3.06063 3.08515 3.11043 3.13202 3.15716 3.17376 3.18671 3.20476 3.22015 3.24889 3.27474 3.31316 3.32965 3.35705 3.37303 3.39242 3.39923 3.43172 3.43726 3.47076 3.50544 3.51053 3.54957 3.56662 3.57823 3.59445 3.61619 3.63099 3.63700 3.68355 3.68873 3.72525 3.73467 3.75973 3.77247 3.78406 3.79851 3.82233 3.83267 3.85145 3.86196 3.88728 3.89817 3.95380 3.96219 4.00900 4.01200 4.03309 4.05804 4.07347 4.07910 4.10451 4.13453 4.14819 4.19859 4.22626 4.29634 4.36171 4.37981 4.44065 4.53835 4.60961 4.65538 4.77426 4.85406 4.88736 4.90411 4.98996 5.12227 5.14098 5.29337 5.43949 5.82262 6.37581 6.39530 6.40963 6.48297 6.58435 6.68024 23.62699 23.67424 23.77491 23.87282 23.89413 23.90068 23.91998 23.92853 23.93689 23.95666 23.97395 23.97889 24.00743 24.01443 24.07385 24.10302 24.11594 24.19486 35.51034 35.57869 35.66081 50.04655 66.77000 66.83224 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 -0.111082 -0.107729 -0.393946 0.117780 0.080185 -0.110098 0.241938 -0.176256 -0.950805 -0.663167 -0.440449 -0.375297 1.130678 0.163255 -0.350858 -0.061287 -0.498386 -0.273109 -0.438122 1.111848 -0.960698 -0.142076 -0.063506 -0.284605 0.164896 0.177907 0.215356 0.161827 0.167581 0.163364 0.160894 0.187531 0.183103 0.155515 0.164142 0.155387 0.320338 0.158139 0.186765 0.244933 0.183203 0.202530 0.202379 -0.00000 -1.73248037e+00 1.49161927e+00 1.18697478e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4035 3.7913 0.3017 5.8186 -104.9562 -146.2580 -142.1976 -3.9307 11.0120 -0.8435 26.1811 -15.1207 -11.0604 -3.9307 11.0120 -0.8435 -153.9518 -9.5634 44.2302 -5.1404 9.1209 -60.2910 -40.1126 15.9093 2.4228 19.8286 -5311.7685 -2358.6273 -1539.2340 -108.1419 290.0552 -22.3175 38.9702 -9.6336 -57.7341 -1438.9020 -1214.8121 -655.3029 10.9780 -50.0879 6.8795 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1136.8478017 3.516E-9 8.775E-7 19.8115172,-11.2077185,-8.6037987,-1.2322916,8.0100094,-0.8121528 C01 [X(C18H19F2N3O1)] 1.7807375 1.3787278 0.4105958 -0.000000886 -0.000000260 -0.000000725 -0.000000399 0.000001743 -0.000000481 0.000001153 0.000000856 -0.000001455 0.000000446 -0.000000766 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9909,.9761,-2.2758;1.4045,-1.106,-2.8637;.3769,-2.0965,1.4325;-.4471,-.816,-.2797;4.0415,-.3195,.5381;3.812,.0311,-.7401;-1.5507,2.2592,.0682;-1.385,1.9153,1.5154;-2.2336,1.2953,-.8964;-2.9171,2.5781,-.4879;-.7349,2.906,2.4532;-.0091,1.6364,2.0683;-2.7368,-.0412,-.4471;-1.8305,-1.0794,-.1422;-4.1043,-.3051,-.3393;-2.2998,-2.3374,.2501;-4.5768,-1.5527,.0646;-3.6687,-2.5682,.3575;.5579,-1.306,.503;1.9206,-.8158,.1945;2.5304,-.2573,-.9614;2.9476,-.8375,1.1283;2.0001,.0149,-2.3228;5.3668,-.1362,1.1165;-.717,2.8147,-.3528;-2.1925,1.3243,1.9356;-1.8128,1.2924,-1.8997;-3.7532,2.4992,.1988;-3.0133,3.3645,-1.2279;-1.1257,2.9903,3.4614;-.3777,3.8384,2.0282;.8289,1.7238,1.3854;.0968,.8527,2.8098;-4.807,.4868,-.5731;-1.5963,-3.1279,.4675;-5.6437,-1.7299,.1449;-.2208,-.0123,-.8487;-4.0208,-3.5467,.6653;2.9512,-1.172,2.153;2.7669,.3704,-3.0096;5.3252,-.4109,2.1688;6.0852,-.7719,.5972;5.6623,.9091,1.0207; Gaussian 16 GINC-CIBELES2-332 APULGAR Optimization sedaxane_cis/ CONF4 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:.9909,.9761,-2.2758;1.4045,-1.106,-2.8637;.3769,-2.0965,1.4325;-.4471,-.816,-.2797;4.0415,-.3195,.5381;3.812,.0311,-.7401;-1.5507,2.2592,.0682;-1.385,1.9153,1.5154;-2.2336,1.2953,-.8964;-2.9171,2.5781,-.4879;-.7349,2.906,2.4532;-.0091,1.6364,2.0683;-2.7368,-.0412,-.4471;-1.8305,-1.0794,-.1422;-4.1043,-.3051,-.3393;-2.2998,-2.3374,.2501;-4.5768,-1.5527,.0646;-3.6687,-2.5682,.3575;.5579,-1.306,.503;1.9206,-.8158,.1945;2.5303,-.2573,-.9614;2.9476,-.8375,1.1283;2.0001,.0149,-2.3228;5.3668,-.1362,1.1165;-.717,2.8147,-.3528;-2.1925,1.3243,1.9356;-1.8128,1.2924,-1.8997;-3.7532,2.4992,.1988;-3.0133,3.3645,-1.2279;-1.1257,2.9903,3.4614;-.3777,3.8384,2.0282;.8289,1.7238,1.3854;.0968,.8527,2.8098;-4.807,.4868,-.5731;-1.5963,-3.1279,.4675;-5.6437,-1.7299,.1449;-.2208,-.0123,-.8487;-4.0208,-3.5467,.6653;2.9512,-1.172,2.153;2.7669,.3704,-3.0096;5.3252,-.4109,2.1688;6.0852,-.7719,.5972;5.6623,.9091,1.0207; Optimization sedaxane_cis/ CONF4 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_cis/octanol/CONF4/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 1.3945 1.3797 1.2335 1.415 1.3648 1.0104 1.3451 1.3466 1.4575 1.3322 1.4967 1.5251 1.5094 1.0866 1.5112 1.5088 1.0854 1.5098 1.4971 1.088 1.0848 1.0841 1.5123 1.0845 1.0852 1.0845 1.0841 1.4115 1.3968 1.3988 1.3939 1.0842 1.3924 1.0803 1.3934 1.0844 1.0845 1.4807 1.4212 1.3882 1.4861 1.078 1.0891 1.0885 1.0909 1.0904 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 14 14 19 6 6 22 5 8 8 8 9 10 7 7 7 11 12 7 7 10 10 13 7 7 9 9 28 8 8 12 12 30 8 8 11 11 32 9 9 14 4 4 13 13 13 17 14 14 18 15 15 18 16 16 17 3 3 4 19 19 21 6 6 20 5 5 20 1 1 1 2 2 21 5 5 5 41 41 42 4 4 4 5 5 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 19 37 37 22 24 24 21 9 10 25 25 25 11 12 26 26 26 13 27 13 27 27 28 29 28 29 29 30 31 30 31 31 32 33 32 33 33 14 15 15 13 16 16 17 34 34 18 35 35 18 36 36 17 38 38 4 20 20 21 22 22 20 23 23 20 39 39 2 21 40 21 40 40 41 42 43 42 43 43 126.6817 114.9471 116.334 112.2151 119.9607 127.8176 105.4048 121.0579 120.3323 114.0192 114.9422 116.3522 119.8093 119.851 114.6505 115.8981 115.8455 121.6657 114.3137 121.6792 115.2688 113.8477 116.6869 119.0125 117.279 118.1503 114.6195 118.2158 117.5027 118.348 117.6241 114.5801 117.3199 118.2484 117.612 118.6596 114.4292 120.3777 121.3902 118.2232 118.023 121.5115 120.4454 121.5588 118.6739 119.7667 120.0328 119.7401 120.2271 119.4878 120.08 120.4316 120.2465 119.3786 120.3739 123.6547 120.2744 116.0633 133.9777 122.3803 103.642 111.2634 117.1196 131.6007 107.4682 122.2235 130.3019 105.1176 110.7103 107.8071 111.3678 108.7761 112.7182 108.4942 109.6759 109.4011 109.7712 109.7064 109.7715 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 19 19 37 37 14 14 37 37 22 24 6 6 24 24 6 6 6 22 22 22 5 5 9 9 9 10 10 10 25 25 25 8 8 25 25 8 8 25 25 7 7 26 26 7 7 26 26 13 13 27 27 7 7 10 10 27 27 30 30 31 31 9 9 15 15 9 9 14 14 4 4 13 13 13 13 34 34 14 14 35 35 15 15 36 36 3 3 4 4 19 19 22 22 19 19 21 21 6 6 6 20 20 20 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 14 14 14 14 19 19 19 19 6 6 22 22 22 22 24 24 24 24 24 24 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 13 16 13 16 3 20 3 20 21 21 20 39 20 39 41 42 43 41 42 43 20 23 11 12 26 11 12 26 11 12 26 13 27 13 27 28 29 28 29 30 31 30 31 32 33 32 33 28 29 28 29 14 15 14 15 14 15 32 33 32 33 4 16 4 16 17 34 17 34 18 35 18 35 18 36 18 36 17 38 17 38 16 38 16 38 21 22 21 22 6 23 6 23 5 39 5 39 1 2 40 1 2 40 145.0292 -36.5946 -18.0231 160.3531 2.299 -176.6984 165.1471 -13.8503 0.8006 179.9416 -0.8213 -179.9931 -179.8793 0.9489 175.9966 -64.1088 56.3423 -5.0099 114.8846 -124.6643 -0.4682 -179.1719 -178.4687 111.0188 -33.7064 -107.7685 -178.281 36.9938 37.6969 -32.8157 -177.5409 -1.411 -144.5341 142.1145 -1.0085 -2.6809 141.6047 -147.3803 -3.0947 142.4339 -1.8134 -1.909 -146.1562 1.6241 -142.0802 145.9477 2.2434 3.846 -140.009 148.5979 4.7429 -72.178 108.9214 -143.6922 37.4073 71.1008 -107.7997 -144.8264 0.0363 -0.1598 144.7029 -0.2316 -178.6259 178.7032 0.309 179.2917 -0.9954 0.3682 -179.9189 -179.0977 0.8144 -0.7604 179.1517 -0.5907 179.6898 179.6994 -0.0201 0.5376 -179.8284 -179.374 0.26 0.1302 -179.5002 179.8487 0.2183 158.3401 -21.5457 -22.6262 157.488 -179.9052 -1.4482 -0.0044 178.4526 -179.6048 -0.5235 0.4797 179.561 -117.1748 126.2533 3.6712 64.4408 -52.1311 -174.7132 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00167 0.00356 0.00530 0.00727 0.00820 0.00940 0.01080 0.01297 0.01430 0.01554 0.01667 0.01694 0.01716 0.01742 0.01748 0.01807 0.01878 0.02051 0.02059 0.02205 0.02249 0.02436 0.02580 0.02695 0.02830 0.02900 0.02989 0.03126 0.03248 0.03289 0.03352 0.04923 0.05135 0.05147 0.05569 0.05733 0.05798 0.05884 0.05938 0.06055 0.06410 0.06799 0.07086 0.07438 0.08423 0.09551 0.10378 0.10896 0.11499 0.11676 0.12163 0.12373 0.13200 0.13891 0.14321 0.14641 0.14960 0.15732 0.15834 0.16615 0.17711 0.17877 0.18601 0.19016 0.19226 0.19367 0.19493 0.20088 0.20750 0.21524 0.21874 0.22274 0.22623 0.23135 0.24220 0.24400 0.25249 0.25841 0.25957 0.26742 0.27741 0.29309 0.31323 0.31611 0.32614 0.32682 0.33921 0.34134 0.34220 0.34413 0.34560 0.34576 0.34830 0.34888 0.34976 0.35062 0.35096 0.35115 0.35287 0.35371 0.35399 0.35607 0.35706 0.36077 0.36390 0.36729 0.37504 0.38702 0.39341 0.41326 0.41917 0.42897 0.44670 0.45898 0.46152 0.47127 0.48759 0.50617 0.51273 0.55722 0.63937 0.74158 Angle between quadratic step and forces= 70.83 degrees. 1 2 0.00007938 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.63519 2.60731 2.33102 2.67389 2.57915 1.90939 2.54193 2.54468 2.75429 2.51750 2.82837 2.88199 2.85230 2.05346 2.85569 2.85128 2.05113 2.85314 2.82910 2.05609 2.05002 2.04863 2.85779 2.04941 2.05071 2.04944 2.04867 2.66728 2.63966 2.64336 2.63407 2.04893 2.63126 2.04150 2.63321 2.04926 2.04939 2.79816 2.68573 2.62330 2.80832 2.03705 2.05811 2.05689 2.06145 2.06060 2.21101 2.00621 2.03041 1.95852 2.09371 2.23084 1.83966 2.11286 2.10019 1.99001 2.00612 2.03073 2.09107 2.09179 2.00103 2.02280 2.02189 2.12347 1.99515 2.12370 2.01182 1.98702 2.03657 2.07716 2.04690 2.06211 2.00049 2.06325 2.05081 2.06556 2.05293 1.99980 2.04762 2.06382 2.05272 2.07100 1.99717 2.10099 2.11866 2.06338 2.05989 2.12078 2.10217 2.12160 2.07125 2.09032 2.09497 2.08986 2.09836 2.08546 2.09579 2.10193 2.09870 2.08355 2.10092 2.15818 2.09918 2.02569 2.33835 2.13594 1.80889 1.94191 2.04412 2.29686 1.87567 2.13320 2.27420 1.83465 1.93226 1.88159 1.94374 1.89850 1.96730 1.89358 1.91420 1.90941 1.91587 1.91474 1.91587 2.53124 -0.63870 -0.31456 2.79869 0.04012 -3.08397 2.88236 -0.24173 0.01397 3.14057 -0.01434 -3.14147 -3.13949 0.01656 3.07172 -1.11891 0.98336 -0.08744 2.00511 -2.17580 -0.00817 -3.12714 -3.11487 1.93764 -0.58829 -1.88091 -3.11159 0.64566 0.65793 -0.57274 -3.09867 -0.02463 -2.52260 2.48037 -0.01760 -0.04679 2.47147 -2.57227 -0.05401 2.48594 -0.03165 -0.03332 -2.55091 0.02835 -2.47977 2.54727 0.03916 0.06713 -2.44362 2.59352 0.08278 -1.25974 1.90104 -2.50790 0.65288 1.24094 -1.88146 -2.52770 0.00063 -0.00279 2.52554 -0.00404 -3.11761 3.11896 0.00539 3.12923 -0.01737 0.00643 -3.14018 -3.12584 0.01421 -0.01327 3.12679 -0.01031 3.13618 3.13635 -0.00035 0.00938 -3.13860 -3.13067 0.00454 0.00227 -3.13287 3.13895 0.00381 2.76356 -0.37604 -0.39490 2.74868 -3.13994 -0.02528 -0.00008 3.11458 -3.13470 -0.00914 0.00837 3.13393 -2.04509 2.20354 0.06407 1.12470 -0.90986 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-0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00009 0.00000 -0.00009 0.00001 0.00008 0.00010 -0.00000 0.00002 -0.00007 -0.00005 0.00001 0.00002 -0.00003 -0.00003 -0.00003 -0.00005 -0.00005 -0.00005 2.63519 2.60731 2.33102 2.67389 2.57914 1.90939 2.54192 2.54468 2.75428 2.51750 2.82837 2.88198 2.85229 2.05346 2.85569 2.85127 2.05113 2.85314 2.82910 2.05609 2.05002 2.04863 2.85779 2.04941 2.05071 2.04944 2.04867 2.66728 2.63966 2.64337 2.63407 2.04893 2.63126 2.04150 2.63321 2.04926 2.04939 2.79816 2.68573 2.62330 2.80832 2.03705 2.05811 2.05689 2.06145 2.06060 2.21103 2.00621 2.03042 1.95853 2.09371 2.23083 1.83966 2.11286 2.10020 1.99000 2.00613 2.03072 2.09106 2.09179 2.00103 2.02280 2.02189 2.12347 1.99515 2.12369 2.01183 1.98702 2.03657 2.07716 2.04690 2.06211 2.00049 2.06326 2.05081 2.06556 2.05293 1.99980 2.04762 2.06382 2.05272 2.07100 1.99717 2.10099 2.11865 2.06339 2.05989 2.12078 2.10217 2.12160 2.07125 2.09032 2.09497 2.08986 2.09835 2.08545 2.09579 2.10193 2.09870 2.08355 2.10092 2.15818 2.09918 2.02569 2.33835 2.13594 1.80890 1.94191 2.04412 2.29687 1.87567 2.13321 2.27420 1.83464 1.93226 1.88159 1.94374 1.89850 1.96730 1.89358 1.91421 1.90940 1.91587 1.91474 1.91587 2.53128 -0.63866 -0.31461 2.79864 0.04007 -3.08403 2.88239 -0.24171 0.01398 3.14060 -0.01434 -3.14149 -3.13952 0.01652 3.07173 -1.11890 0.98336 -0.08741 2.00515 -2.17577 -0.00817 -3.12716 -3.11488 1.93763 -0.58830 -1.88093 -3.11160 0.64565 0.65791 -0.57276 -3.09869 -0.02460 -2.52258 2.48039 -0.01759 -0.04679 2.47147 -2.57226 -0.05400 2.48595 -0.03164 -0.03331 -2.55090 0.02834 -2.47977 2.54726 0.03915 0.06714 -2.44361 2.59352 0.08277 -1.25975 1.90104 -2.50790 0.65288 1.24095 -1.88144 -2.52769 0.00064 -0.00278 2.52555 -0.00405 -3.11761 3.11895 0.00538 3.12923 -0.01738 0.00643 -3.14018 -3.12583 0.01423 -0.01327 3.12679 -0.01031 3.13618 3.13635 -0.00035 0.00938 -3.13860 -3.13067 0.00453 0.00227 -3.13287 3.13895 0.00381 2.76346 -0.37604 -0.39499 2.74869 -3.13986 -0.02518 -0.00008 3.11460 -3.13476 -0.00919 0.00838 3.13395 -2.04512 2.20350 0.06404 1.12465 -0.90991 -3.04937 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000252 0.000079 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.130948e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 20 21 22 23 24 24 24 23 23 19 14 19 37 6 22 24 21 8 9 10 25 11 12 26 10 13 27 28 29 12 30 31 32 33 14 15 16 17 34 18 35 18 36 38 20 21 22 23 39 40 41 42 43 1.3945 1.3797 1.2335 1.415 1.3648 1.0104 1.3451 1.3466 1.4575 1.3322 1.4967 1.5251 1.5094 1.0866 1.5112 1.5088 1.0854 1.5098 1.4971 1.088 1.0848 1.0841 1.5123 1.0845 1.0852 1.0845 1.0841 1.4115 1.3968 1.3988 1.3939 1.0842 1.3924 1.0803 1.3934 1.0844 1.0845 1.4807 1.4212 1.3882 1.4861 1.078 1.0891 1.0885 1.0909 1.0904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 14 14 19 6 6 22 5 8 8 8 9 10 7 7 7 11 12 7 7 10 10 13 7 7 9 9 28 8 8 12 12 30 8 8 11 11 32 9 9 14 4 4 13 13 13 17 14 14 18 15 15 18 16 16 17 3 3 4 19 19 21 6 6 20 5 5 20 1 1 1 2 2 21 5 5 5 41 41 42 4 4 4 5 5 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 19 37 37 22 24 24 21 9 10 25 25 25 11 12 26 26 26 13 27 13 27 27 28 29 28 29 29 30 31 30 31 31 32 33 32 33 33 14 15 15 13 16 16 17 34 34 18 35 35 18 36 36 17 38 38 4 20 20 21 22 22 20 23 23 20 39 39 2 21 40 21 40 40 41 42 43 42 43 43 126.6817 114.9471 116.334 112.2151 119.9607 127.8176 105.4048 121.0579 120.3323 114.0192 114.9422 116.3522 119.8093 119.851 114.6505 115.8981 115.8455 121.6657 114.3137 121.6792 115.2688 113.8477 116.6869 119.0125 117.279 118.1503 114.6195 118.2158 117.5027 118.348 117.6241 114.5801 117.3199 118.2484 117.612 118.6596 114.4292 120.3777 121.3902 118.2232 118.023 121.5115 120.4454 121.5588 118.6739 119.7667 120.0328 119.7401 120.2271 119.4878 120.08 120.4316 120.2465 119.3786 120.3739 123.6547 120.2744 116.0633 133.9777 122.3803 103.642 111.2634 117.1196 131.6007 107.4682 122.2235 130.3019 105.1176 110.7103 107.8071 111.3678 108.7761 112.7182 108.4942 109.6759 109.4011 109.7712 109.7064 109.7715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 19 19 37 37 14 14 37 37 22 24 6 6 24 24 6 6 6 22 22 22 5 5 9 9 9 10 10 10 25 25 25 8 8 25 25 8 8 25 25 7 7 26 26 7 7 26 26 13 13 27 27 7 7 10 10 27 27 30 30 31 31 9 9 15 15 9 9 14 14 4 4 13 13 13 13 34 34 14 14 35 35 15 15 36 36 3 3 4 4 19 19 22 22 19 19 21 21 6 6 6 20 20 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 14 14 14 14 19 19 19 19 6 6 22 22 22 22 24 24 24 24 24 24 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 13 16 13 16 3 20 3 20 21 21 20 39 20 39 41 42 43 41 42 43 20 23 11 12 26 11 12 26 11 12 26 13 27 13 27 28 29 28 29 30 31 30 31 32 33 32 33 28 29 28 29 14 15 14 15 14 15 32 33 32 33 4 16 4 16 17 34 17 34 18 35 18 35 18 36 18 36 17 38 17 38 16 38 16 38 21 22 21 22 6 23 6 23 5 39 5 39 1 2 40 1 2 145.0292 -36.5946 -18.0231 160.3531 2.299 -176.6984 165.1471 -13.8503 0.8006 179.9416 -0.8213 -179.9931 -179.8793 0.9489 175.9966 -64.1088 56.3423 -5.0099 114.8846 -124.6643 -0.4682 -179.1719 -178.4687 111.0188 -33.7064 -107.7685 -178.281 36.9938 37.6969 -32.8157 -177.5409 -1.411 -144.5341 142.1145 -1.0085 -2.6809 141.6047 -147.3803 -3.0947 142.4339 -1.8134 -1.909 -146.1562 1.6241 -142.0802 145.9477 2.2434 3.846 -140.009 148.5979 4.7429 -72.178 108.9214 -143.6922 37.4073 71.1008 -107.7997 -144.8264 0.0363 -0.1598 144.7029 -0.2316 -178.6259 178.7032 0.309 179.2917 -0.9954 0.3682 -179.9189 -179.0977 0.8144 -0.7604 179.1517 -0.5907 179.6898 179.6994 -0.0201 0.5376 -179.8284 -179.374 0.26 0.1302 -179.5002 179.8487 0.2183 158.3401 -21.5457 -22.6262 157.488 -179.9052 -1.4482 -0.0044 178.4526 -179.6048 -0.5235 0.4797 179.561 -117.1748 126.2533 3.6712 64.4408 -52.1311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 666 A 642 A 642 1016 666 87 87 2132.6379151043 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 -0.0475076829 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.202679 0.000000 4.854813 4.527049 0.000000 3.043677 3.192116 2.291361 0.000000 4.347770 4.375456 4.169753 4.589489 0.000000 3.348166 3.405658 4.587620 4.366887 1.345131 0.000000 3.687811 5.352881 4.954701 3.285699 6.175994 5.863096 0.000000 4.571625 6.007137 4.382444 3.400321 5.949443 5.970402 1.496711 0.000000 3.521695 4.782558 4.872674 2.833654 6.636487 6.178390 1.525082 2.630823 0.000000 4.586458 6.155775 6.032466 4.202898 7.607344 7.199462 1.509370 2.607698 1.509816 0.000000 5.391356 6.995924 5.225239 4.626606 6.073338 6.255931 2.602403 1.511168 4.007566 3.676993 0.000000 4.506288 5.817458 3.806263 3.423342 4.751186 5.006408 2.600926 1.508831 3.722114 3.984700 1.512276 0.000000 4.274908 4.911659 4.177614 2.423016 6.855210 6.555763 2.639005 3.083331 1.497094 2.625819 4.594113 4.072110 0.000000 4.091210 4.227633 2.896024 1.414964 5.959988 5.781779 3.356957 3.451786 2.524025 3.831165 4.880646 3.947119 1.411466 0.000000 5.599290 6.112325 5.140942 3.693118 8.192910 7.933522 3.641812 3.970531 2.524072 3.121600 5.427956 5.131937 1.396846 2.410018 0.000000 5.309276 4.993422 2.936138 2.455154 6.660879 6.629052 4.660842 4.530335 3.809941 5.008823 5.898861 4.934020 2.439219 1.398807 2.780964 0.000000 6.547672 6.674674 5.167834 4.209002 8.719002 8.574870 4.867079 4.931552 3.811201 4.485917 6.351880 5.920275 2.435606 2.794435 1.393890 2.415598 0.000000 6.419397 6.184852 4.212530 3.722222 8.033511 7.995144 5.279567 5.163176 4.307953 5.269161 6.554886 5.830826 2.810982 2.417661 2.407640 1.392404 1.393435 0.000000 3.621767 3.477227 1.233524 1.364827 3.620810 3.731259 4.164849 3.895746 4.064202 5.305107 4.818328 3.380757 3.654784 2.484378 4.842187 3.048607 5.159288 4.413440 0.000000 3.190257 3.114955 2.357064 2.414775 2.205138 2.273310 4.639131 4.486729 4.785892 5.948810 5.099584 3.639780 4.764808 3.775459 6.070003 4.486683 6.540397 5.859891 1.480722 0.000000 2.370400 2.367759 3.708202 3.105213 2.129832 1.332205 4.903826 5.117078 5.011038 6.159457 5.685803 4.383336 5.296633 4.512704 6.663888 5.396776 7.296781 6.746012 2.671138 1.421226 0.000000 4.325008 4.288204 2.878511 3.675196 1.346589 2.234359 5.563095 5.147734 5.957640 6.976667 5.415767 3.968093 5.952183 4.950071 7.222599 5.527741 7.632813 6.882223 2.514207 1.388193 2.208532 0.000000 1.394481 1.379728 4.603744 3.294429 3.530438 2.405872 4.833330 5.459054 4.647408 5.840858 6.216810 5.093796 5.095034 4.541591 6.426455 5.535526 7.170265 6.781725 3.436493 2.651968 1.486097 3.678857 0.000000 5.647365 5.699227 5.370399 6.017711 1.457505 2.427324 7.395092 7.067766 7.991662 8.863649 6.947800 5.739966 8.253583 7.367165 9.583737 8.023228 10.098910 9.387805 4.987015 3.631502 3.518161 2.518815 4.815132 0.000000 3.161524 5.116362 5.338857 3.641461 5.767128 5.330100 1.086646 2.178294 2.214586 2.216998 2.807545 2.784021 3.499271 4.055701 4.605148 5.423403 5.843551 6.180054 4.397489 4.520722 4.511388 5.381565 4.370582 6.919371 0.000000 5.290672 6.471327 4.307767 3.540468 6.596824 6.699691 2.184812 1.085411 2.832411 2.823221 2.212367 2.209658 2.799653 3.197837 3.388956 4.032437 4.178824 4.452064 4.066419 4.952723 5.761923 5.634372 6.117673 7.742523 3.104061 0.000000 2.846453 4.127067 5.232879 2.989119 6.543287 5.879998 2.208192 3.497733 1.088038 2.205862 4.765950 4.372285 2.177673 2.952060 3.199609 4.246691 4.426373 4.841852 4.259679 4.771672 4.705858 6.030500 4.043404 7.917357 2.431375 3.854208 0.000000 5.563255 6.998441 6.300775 4.706322 8.295619 8.012808 2.219416 2.771772 2.226601 1.084824 3.789208 4.272901 2.811352 4.076675 2.876972 5.050512 4.136913 5.070546 5.758244 6.571246 6.958967 7.543079 6.755001 9.537319 3.102024 2.613879 3.102473 0.000000 4.778654 6.494429 6.956535 4.996070 8.152319 7.611417 2.245141 3.503872 2.235893 1.084090 4.353412 4.782917 3.504973 4.725051 3.930151 5.933429 5.319239 6.175769 6.128847 6.621279 6.627208 7.664231 6.127953 9.379510 2.518168 3.852780 2.487176 1.825364 0.000000 6.438304 7.949048 5.678828 5.379943 6.797048 7.126695 3.496966 2.238181 4.805209 4.356126 1.084499 2.240670 5.202049 5.481306 5.846058 6.330457 6.639757 6.855424 5.481304 5.868456 6.593520 6.057004 7.216594 7.577954 3.839968 2.498284 5.665348 4.217674 5.068744 0.000000 5.347013 7.180134 6.012299 5.195710 6.248052 6.301830 2.776980 2.230662 4.297115 3.790534 1.085191 2.233044 5.171482 5.568393 6.054891 6.708020 7.110055 7.393717 5.446781 5.505180 5.845500 5.807965 6.261328 7.044693 2.613841 3.102118 4.896005 4.066227 4.215824 1.825614 0.000000 3.740236 5.137452 3.847243 3.294175 3.900464 4.035043 2.772010 2.225933 3.843068 4.274570 2.232365 1.084516 4.380374 4.155051 5.606020 5.250852 6.457721 6.301328 3.167357 3.009942 3.511000 3.333994 4.247598 4.911603 2.569194 3.097018 4.237546 4.796324 4.927809 3.119976 2.518101 0.000000 5.165088 6.142900 3.266992 3.553265 4.700588 5.203811 3.494130 2.236122 4.400285 4.789126 2.243854 1.084111 4.408603 4.020213 5.376462 4.740526 5.929982 5.647589 3.192864 3.598656 4.623498 3.716421 5.537846 5.622999 3.809645 2.495498 5.100949 4.934596 5.681957 2.547171 3.122603 1.823175 0.000000 6.062494 6.809296 6.129308 4.559774 8.954360 8.632622 3.762478 4.255901 2.716658 2.819980 5.620790 5.596280 2.140135 3.390847 1.084247 3.865206 2.149225 3.390362 5.757925 6.895393 7.385175 8.048711 7.044138 10.331861 4.711257 3.718900 3.372505 2.399160 3.453611 6.007959 6.133411 6.093357 5.968633 0.000000 5.573387 4.918367 2.426650 2.687739 6.298996 6.378663 5.402125 5.155318 4.672431 5.934344 6.410439 5.270731 3.415452 2.150118 3.861233 1.080315 3.395189 2.149516 2.821532 4.217720 5.226071 5.131218 5.531465 7.606310 6.063089 4.725778 5.018955 6.032303 6.858135 6.827631 7.242316 5.501241 4.919173 4.945460 0.000000 7.563038 7.688828 6.167647 5.293339 9.795236 9.658872 5.715886 5.770827 4.675923 5.137412 7.135548 6.839591 3.413485 3.878845 2.152702 3.400254 1.084424 2.156011 6.226319 7.619480 8.378973 8.693279 8.219519 11.167514 6.721106 4.944168 5.290533 4.632655 5.895444 7.327350 7.891975 7.440504 6.835500 2.475709 4.294177 0.000000 2.117042 2.810372 3.147220 1.010405 4.492811 4.034538 2.787243 3.264920 2.400721 3.756369 4.436615 3.357320 2.547985 2.056470 3.927611 3.306919 4.709742 4.458206 2.026611 2.513913 2.764386 3.824710 2.665725 5.924392 2.912719 3.664179 2.311109 4.458944 4.398181 5.330153 4.809297 3.017789 3.772764 4.621427 3.651247 5.774459 0.000000 7.363606 6.916998 4.693783 4.595721 8.685150 8.725138 6.337717 6.124066 5.392377 6.329383 7.458655 6.702755 3.895448 3.396554 3.394692 2.143946 2.155457 1.084491 5.100107 6.555890 7.508920 7.490808 7.606854 9.998066 7.240102 5.355623 5.905158 6.069730 7.236293 7.676652 8.346850 7.198371 6.395938 4.291930 2.468324 2.491071 5.405900 0.000000 5.298286 5.250133 2.828594 4.194512 2.126809 3.249343 6.032172 5.361057 6.501504 7.448218 5.505277 4.081393 6.355583 5.304915 7.532824 5.705497 7.821660 6.999804 2.910132 2.241625 3.273170 1.077959 4.727156 2.825268 5.968959 5.721643 6.722675 7.889607 8.221064 5.971425 6.016828 3.671439 3.560750 8.388875 5.229401 8.844001 4.518558 7.514103 0.000000 2.014852 2.014232 5.615111 4.380624 3.832309 2.521479 5.628636 6.332453 5.506981 6.598587 6.966655 5.923930 6.084974 5.608975 7.402691 6.605273 8.190232 7.835214 4.475283 3.519840 2.155173 4.314314 1.089106 4.903016 5.017037 7.068287 4.801669 7.572152 6.749025 7.993065 6.877151 4.990279 6.420860 7.957011 6.585318 9.224975 3.707105 8.655715 5.391207 0.000000 6.361234 6.417273 5.279134 6.283305 2.077384 3.308629 7.669446 7.131975 8.333275 9.161304 6.914331 5.714564 8.483906 7.549381 9.757952 8.095324 10.187376 9.424776 5.128764 3.956449 4.199242 2.630218 5.604687 1.088459 7.298706 7.718945 8.390860 9.734855 9.763305 7.406310 7.113393 5.038635 5.417054 10.534979 7.627872 11.231789 6.326412 9.972070 2.493068 5.828479 0.000000 6.104258 5.830800 5.919226 6.591122 2.094038 2.756925 8.232522 7.991746 8.701029 9.666585 7.967816 6.715974 8.913653 7.956192 10.243091 8.536997 10.703890 9.920903 5.553917 4.184279 3.915524 3.182956 5.082683 1.090874 7.748281 8.643307 8.536704 10.375610 10.159883 8.622949 8.066767 5.871860 6.587630 11.026974 8.035788 11.776663 6.514161 10.480274 3.521740 5.032346 1.782705 0.000000 5.717839 6.105530 6.094128 6.480164 2.090263 2.700895 7.399828 7.135926 8.134538 8.869555 6.853060 5.813000 8.579224 7.838980 9.935301 8.633016 10.574255 9.979974 5.588394 4.202166 3.885672 3.229861 5.038870 1.090422 6.798021 7.918854 8.034540 9.584151 9.292530 7.507727 6.788114 4.915151 5.846335 10.598335 8.324122 11.642879 6.241410 10.665031 3.600417 4.991619 1.781627 1.784314 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:-1.0472,.1183,2.4642;-1.5309,-2.0166,2.2198;-.4306,-1.3529,-2.121;.3878,-.8393,-.0433;-4.0653,.0808,-.665;-3.8563,-.0832,.6536;1.5824,2.1016,.8053;1.4413,2.3331,-.6666;2.2162,.823,1.3435;2.9437,2.1412,1.4561;.8405,3.6253,-1.1696;.0716,2.3296,-1.2995;2.6932,-.2626,.4297;1.7664,-1.0785,-.2542;4.0551,-.513,.246;2.2102,-2.1117,-1.0861;4.5028,-1.5323,-.5927;3.5745,-2.3316,-1.2569;-.6116,-.9644,-.9643;-1.9674,-.5802,-.5095;-2.5885,-.477,.7646;-2.9724,-.2142,-1.3943;-2.083,-.7551,2.1342;-5.3712,.5131,-1.1468;.7545,2.486,1.395;2.2421,1.9164,-1.2693;1.7721,.4572,2.267;3.7931,2.298,.7998;3.0439,2.5878,2.4389;1.2569,4.0691,-2.0672;.499,4.3409,-.4287;-.7794,2.1822,-.6435;-.0382,1.8864,-2.2828;4.7734,.1085,.7688;1.4908,-2.738,-1.5932;5.566,-1.7024,-.7216;.1702,-.3013,.7839;3.9069,-3.1338,-1.9065;-2.9613,-.1383,-2.4696;-2.8557,-.6581,2.8955;-5.3126,.6531,-2.2246;-6.1187,-.2464,-.9134;-5.6404,1.4549,-.6677; 0.3601549 0.1700836 0.1591627 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= 1.43D-06 NBF= 642 NBsUse= 639 1.00D-06 EigRej= 7.04D-07 NBFU= 639 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 664 664 664 664 664 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1136.84780172918 -1136.84780173 1 1.132200711306e+03 -6.921594299286e+03 2.519955774612e+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= 3.11D+02 8.92D+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= 4.80D+01 1.68D+00. 129 vectors produced by pass 2 Test12= 4.80D-14 1.00D-09 XBig12= 5.61D-01 1.07D-01. 129 vectors produced by pass 3 Test12= 4.80D-14 1.00D-09 XBig12= 2.50D-03 7.05D-03. 129 vectors produced by pass 4 Test12= 4.80D-14 1.00D-09 XBig12= 6.08D-06 1.55D-04. 118 vectors produced by pass 5 Test12= 4.80D-14 1.00D-09 XBig12= 1.10D-08 6.50D-06. 44 vectors produced by pass 6 Test12= 4.80D-14 1.00D-09 XBig12= 1.57D-11 3.25D-07. 3 vectors produced by pass 7 Test12= 4.80D-14 1.00D-09 XBig12= 2.01D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 810 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 321.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 399.717 -29.062 276.571 16.730 30.208 289.650 416.789 -25.648 301.722 13.547 37.493 334.929 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT129631.500S 2021-12-24T19:39:05.000 -24.70282 -24.70062 -19.10345 -14.41618 -14.35743 -14.35429 -10.35101 -10.29600 -10.22736 -10.22645 -10.22148 -10.21218 -10.19813 -10.18678 -10.18021 -10.17840 -10.17354 -10.17321 -10.17294 -10.17281 -10.17093 -10.16679 -10.16342 -10.16217 -1.26610 -1.20920 -1.08127 -1.05385 -0.95042 -0.87840 -0.87435 -0.85425 -0.83527 -0.81744 -0.76099 -0.75474 -0.75073 -0.70311 -0.65902 -0.64366 -0.63442 -0.62016 -0.60348 -0.59506 -0.58144 -0.57971 -0.57074 -0.56084 -0.55672 -0.54912 -0.53009 -0.50923 -0.49979 -0.49551 -0.49117 -0.48580 -0.46761 -0.46205 -0.45344 -0.44919 -0.44046 -0.43836 -0.43499 -0.42735 -0.42258 -0.42111 -0.41714 -0.41095 -0.40426 -0.38585 -0.38074 -0.36761 -0.36179 -0.36084 -0.35299 -0.34084 -0.33650 -0.33259 -0.31110 -0.30880 -0.28509 -0.28195 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2.23039 2.23123 2.23874 2.25486 2.27138 2.28852 2.30261 2.32372 2.33995 2.34838 2.37021 2.38222 2.39244 2.39633 2.40210 2.42379 2.42996 2.44623 2.45342 2.46781 2.46907 2.48054 2.48476 2.49856 2.50917 2.51280 2.52869 2.53837 2.57243 2.58195 2.59564 2.60430 2.61378 2.63555 2.64243 2.64923 2.66743 2.67418 2.68057 2.68878 2.70921 2.71906 2.72395 2.72931 2.73369 2.75298 2.75906 2.76498 2.77537 2.78459 2.79020 2.79693 2.80109 2.81576 2.82336 2.83330 2.84430 2.85352 2.86349 2.86672 2.87423 2.88345 2.89339 2.90389 2.91538 2.91854 2.93123 2.94053 2.94859 2.94907 2.96797 2.96894 2.98117 2.98835 2.99460 3.00719 3.02946 3.03509 3.04696 3.04915 3.06063 3.08515 3.11043 3.13202 3.15716 3.17376 3.18671 3.20476 3.22015 3.24889 3.27474 3.31316 3.32965 3.35705 3.37303 3.39242 3.39923 3.43172 3.43726 3.47076 3.50544 3.51053 3.54957 3.56662 3.57823 3.59445 3.61619 3.63099 3.63700 3.68355 3.68873 3.72525 3.73467 3.75973 3.77247 3.78406 3.79851 3.82233 3.83267 3.85145 3.86196 3.88728 3.89817 3.95380 3.96219 4.00900 4.01200 4.03309 4.05804 4.07347 4.07910 4.10451 4.13453 4.14819 4.19859 4.22626 4.29634 4.36171 4.37981 4.44065 4.53835 4.60961 4.65538 4.77426 4.85406 4.88736 4.90411 4.98996 5.12227 5.14098 5.29337 5.43949 5.82262 6.37581 6.39530 6.40963 6.48297 6.58435 6.68024 23.62699 23.67424 23.77491 23.87282 23.89412 23.90068 23.91998 23.92853 23.93689 23.95666 23.97395 23.97889 24.00743 24.01443 24.07385 24.10302 24.11594 24.19486 35.51034 35.57869 35.66081 50.04655 66.77000 66.83224 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 -0.111082 -0.107729 -0.393947 0.117780 0.080184 -0.110098 0.241938 -0.176256 -0.950805 -0.663167 -0.440449 -0.375297 1.130678 0.163255 -0.350858 -0.061287 -0.498386 -0.273109 -0.438122 1.111848 -0.960698 -0.142076 -0.063506 -0.284605 0.164896 0.177907 0.215356 0.161827 0.167581 0.163364 0.160894 0.187531 0.183103 0.155515 0.164142 0.155387 0.320338 0.158139 0.186765 0.244933 0.183203 0.202530 0.202379 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 -0.111082 -0.107729 -0.393947 0.438118 0.080184 -0.110098 0.406834 0.001651 -0.735449 -0.333758 -0.116190 -0.004662 1.130678 0.163255 -0.195343 0.102854 -0.342998 -0.114970 -0.438122 1.111848 -0.960698 0.044689 0.181428 0.303507 -0.00000 -1.73247961e+00 1.49161923e+00 1.18697467e-01 3.99717259e+02 -2.90621795e+01 2.76571010e+02 1.67304576e+01 3.02075397e+01 2.89650086e+02 -6.4947 -0.0002 0.0005 0.0010 4.2300 12.8169 25.7057 26.5854 38.7816 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 25.2899 26.1973 38.6453 49.9409 55.7515 65.0720 72.8966 80.8633 94.7896 119.2873 128.6462 162.7601 174.1258 186.8554 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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_cis/octano #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction sedaxane_cis/ CONF4 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 666 A 642 A 642 1016 666 87 87 2132.6379151043 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 -0.0475076829 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.202679 0.000000 4.854813 4.527049 0.000000 3.043677 3.192116 2.291361 0.000000 4.347770 4.375456 4.169753 4.589489 0.000000 3.348166 3.405658 4.587620 4.366887 1.345131 0.000000 3.687811 5.352881 4.954701 3.285699 6.175994 5.863096 0.000000 4.571625 6.007137 4.382444 3.400321 5.949443 5.970402 1.496711 0.000000 3.521695 4.782558 4.872674 2.833654 6.636487 6.178390 1.525082 2.630823 0.000000 4.586458 6.155775 6.032466 4.202898 7.607344 7.199462 1.509370 2.607698 1.509816 0.000000 5.391356 6.995924 5.225239 4.626606 6.073338 6.255931 2.602403 1.511168 4.007566 3.676993 0.000000 4.506288 5.817458 3.806263 3.423342 4.751186 5.006408 2.600926 1.508831 3.722114 3.984700 1.512276 0.000000 4.274908 4.911659 4.177614 2.423016 6.855210 6.555763 2.639005 3.083331 1.497094 2.625819 4.594113 4.072110 0.000000 4.091210 4.227633 2.896024 1.414964 5.959988 5.781779 3.356957 3.451786 2.524025 3.831165 4.880646 3.947119 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2.129832 1.332205 4.903826 5.117078 5.011038 6.159457 5.685803 4.383336 5.296633 4.512704 6.663888 5.396776 7.296781 6.746012 2.671138 1.421226 0.000000 4.325008 4.288204 2.878511 3.675196 1.346589 2.234359 5.563095 5.147734 5.957640 6.976667 5.415767 3.968093 5.952183 4.950071 7.222599 5.527741 7.632813 6.882223 2.514207 1.388193 2.208532 0.000000 1.394481 1.379728 4.603744 3.294429 3.530438 2.405872 4.833330 5.459054 4.647408 5.840858 6.216810 5.093796 5.095034 4.541591 6.426455 5.535526 7.170265 6.781725 3.436493 2.651968 1.486097 3.678857 0.000000 5.647365 5.699227 5.370399 6.017711 1.457505 2.427324 7.395092 7.067766 7.991662 8.863649 6.947800 5.739966 8.253583 7.367165 9.583737 8.023228 10.098910 9.387805 4.987015 3.631502 3.518161 2.518815 4.815132 0.000000 3.161524 5.116362 5.338857 3.641461 5.767128 5.330100 1.086646 2.178294 2.214586 2.216998 2.807545 2.784021 3.499271 4.055701 4.605148 5.423403 5.843551 6.180054 4.397489 4.520722 4.511388 5.381565 4.370582 6.919371 0.000000 5.290672 6.471327 4.307767 3.540468 6.596824 6.699691 2.184812 1.085411 2.832411 2.823221 2.212367 2.209658 2.799653 3.197837 3.388956 4.032437 4.178824 4.452064 4.066419 4.952723 5.761923 5.634372 6.117673 7.742523 3.104061 0.000000 2.846453 4.127067 5.232879 2.989119 6.543287 5.879998 2.208192 3.497733 1.088038 2.205862 4.765950 4.372285 2.177673 2.952060 3.199609 4.246691 4.426373 4.841852 4.259679 4.771672 4.705858 6.030500 4.043404 7.917357 2.431375 3.854208 0.000000 5.563255 6.998441 6.300775 4.706322 8.295619 8.012808 2.219416 2.771772 2.226601 1.084824 3.789208 4.272901 2.811352 4.076675 2.876972 5.050512 4.136913 5.070546 5.758244 6.571246 6.958967 7.543079 6.755001 9.537319 3.102024 2.613879 3.102473 0.000000 4.778654 6.494429 6.956535 4.996070 8.152319 7.611417 2.245141 3.503872 2.235893 1.084090 4.353412 4.782917 3.504973 4.725051 3.930151 5.933429 5.319239 6.175769 6.128847 6.621279 6.627208 7.664231 6.127953 9.379510 2.518168 3.852780 2.487176 1.825364 0.000000 6.438304 7.949048 5.678828 5.379943 6.797048 7.126695 3.496966 2.238181 4.805209 4.356126 1.084499 2.240670 5.202049 5.481306 5.846058 6.330457 6.639757 6.855424 5.481304 5.868456 6.593520 6.057004 7.216594 7.577954 3.839968 2.498284 5.665348 4.217674 5.068744 0.000000 5.347013 7.180134 6.012299 5.195710 6.248052 6.301830 2.776980 2.230662 4.297115 3.790534 1.085191 2.233044 5.171482 5.568393 6.054891 6.708020 7.110055 7.393717 5.446781 5.505180 5.845500 5.807965 6.261328 7.044693 2.613841 3.102118 4.896005 4.066227 4.215824 1.825614 0.000000 3.740236 5.137452 3.847243 3.294175 3.900464 4.035043 2.772010 2.225933 3.843068 4.274570 2.232365 1.084516 4.380374 4.155051 5.606020 5.250852 6.457721 6.301328 3.167357 3.009942 3.511000 3.333994 4.247598 4.911603 2.569194 3.097018 4.237546 4.796324 4.927809 3.119976 2.518101 0.000000 5.165088 6.142900 3.266992 3.553265 4.700588 5.203811 3.494130 2.236122 4.400285 4.789126 2.243854 1.084111 4.408603 4.020213 5.376462 4.740526 5.929982 5.647589 3.192864 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0472,.1183,2.4642;-1.5309,-2.0166,2.2198;-.4306,-1.3529,-2.121;.3878,-.8393,-.0433;-4.0653,.0808,-.665;-3.8563,-.0832,.6536;1.5824,2.1016,.8053;1.4413,2.3331,-.6666;2.2162,.823,1.3435;2.9437,2.1412,1.4561;.8405,3.6253,-1.1696;.0716,2.3296,-1.2995;2.6932,-.2626,.4297;1.7664,-1.0785,-.2542;4.0551,-.513,.246;2.2102,-2.1117,-1.0861;4.5028,-1.5323,-.5927;3.5745,-2.3316,-1.2569;-.6116,-.9644,-.9643;-1.9674,-.5802,-.5095;-2.5885,-.477,.7646;-2.9724,-.2142,-1.3943;-2.083,-.7551,2.1342;-5.3712,.5131,-1.1468;.7545,2.486,1.395;2.2421,1.9164,-1.2693;1.7721,.4572,2.267;3.7931,2.298,.7998;3.0439,2.5878,2.4389;1.2569,4.0691,-2.0672;.499,4.3409,-.4287;-.7794,2.1822,-.6435;-.0382,1.8864,-2.2828;4.7734,.1085,.7688;1.4908,-2.738,-1.5932;5.566,-1.7024,-.7216;.1702,-.3013,.7839;3.9069,-3.1338,-1.9065;-2.9613,-.1383,-2.4696;-2.8557,-.6581,2.8955;-5.3126,.6531,-2.2246;-6.1187,-.2464,-.9134;-5.6404,1.4549,-.6677; 0.3601549 0.1700836 0.1591627 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= 1.43D-06 NBF= 642 NBsUse= 639 1.00D-06 EigRej= 7.04D-07 NBFU= 639 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 664 664 664 664 664 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1136.84780172910 -1136.84780173 1 1.132200709477e+03 -6.921594298177e+03 2.519955775331e+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. 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1.41426 1.42990 1.43758 1.44176 1.44846 1.45178 1.46667 1.47947 1.49531 1.50430 1.50973 1.51608 1.51946 1.52308 1.52899 1.54319 1.54769 1.54934 1.55369 1.56065 1.56667 1.57122 1.57771 1.58096 1.58702 1.59370 1.59694 1.60844 1.61433 1.62151 1.62695 1.63701 1.64434 1.64991 1.65531 1.66457 1.67125 1.67569 1.67841 1.69283 1.70678 1.71873 1.72512 1.73438 1.73671 1.74442 1.75999 1.76190 1.76687 1.77383 1.78640 1.78922 1.79973 1.80551 1.81887 1.82732 1.83016 1.84435 1.84462 1.86042 1.86465 1.87274 1.88212 1.89076 1.90116 1.90887 1.91615 1.92353 1.92919 1.93797 1.94007 1.94801 1.95422 1.96462 1.97128 1.97676 1.99252 1.99544 2.01463 2.01986 2.03565 2.04327 2.04667 2.05604 2.06966 2.07180 2.08180 2.08555 2.08726 2.09127 2.10387 2.12634 2.13840 2.14636 2.16947 2.17788 2.17954 2.18930 2.21016 2.22199 2.23039 2.23123 2.23874 2.25486 2.27138 2.28852 2.30261 2.32372 2.33995 2.34838 2.37021 2.38222 2.39244 2.39633 2.40210 2.42379 2.42996 2.44623 2.45342 2.46781 2.46907 2.48054 2.48476 2.49856 2.50917 2.51280 2.52869 2.53837 2.57243 2.58195 2.59564 2.60430 2.61378 2.63555 2.64243 2.64923 2.66743 2.67418 2.68057 2.68878 2.70921 2.71906 2.72395 2.72931 2.73369 2.75298 2.75906 2.76498 2.77537 2.78459 2.79020 2.79693 2.80109 2.81576 2.82336 2.83330 2.84430 2.85352 2.86349 2.86672 2.87423 2.88345 2.89339 2.90389 2.91538 2.91854 2.93123 2.94053 2.94859 2.94907 2.96797 2.96894 2.98117 2.98835 2.99460 3.00719 3.02946 3.03509 3.04696 3.04915 3.06063 3.08515 3.11043 3.13202 3.15716 3.17376 3.18671 3.20476 3.22015 3.24889 3.27474 3.31316 3.32965 3.35705 3.37303 3.39242 3.39923 3.43172 3.43726 3.47076 3.50544 3.51053 3.54957 3.56662 3.57823 3.59445 3.61619 3.63099 3.63700 3.68355 3.68873 3.72525 3.73467 3.75973 3.77247 3.78406 3.79851 3.82233 3.83267 3.85145 3.86196 3.88728 3.89817 3.95380 3.96219 4.00900 4.01200 4.03309 4.05804 4.07347 4.07910 4.10451 4.13453 4.14819 4.19859 4.22626 4.29634 4.36171 4.37981 4.44065 4.53835 4.60961 4.65538 4.77426 4.85406 4.88736 4.90411 4.98996 5.12227 5.14098 5.29337 5.43949 5.82262 6.37581 6.39530 6.40963 6.48297 6.58435 6.68024 23.62699 23.67424 23.77491 23.87282 23.89413 23.90068 23.91998 23.92853 23.93689 23.95666 23.97395 23.97889 24.00743 24.01443 24.07385 24.10302 24.11594 24.19486 35.51034 35.57869 35.66081 50.04655 66.77000 66.83224 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 -0.111082 -0.107729 -0.393946 0.117780 0.080185 -0.110098 0.241938 -0.176256 -0.950805 -0.663167 -0.440449 -0.375297 1.130678 0.163255 -0.350858 -0.061287 -0.498386 -0.273109 -0.438122 1.111848 -0.960698 -0.142077 -0.063506 -0.284605 0.164896 0.177907 0.215356 0.161827 0.167581 0.163364 0.160894 0.187531 0.183103 0.155515 0.164142 0.155387 0.320338 0.158139 0.186765 0.244933 0.183203 0.202530 0.202379 -0.00000 -4.4035 3.7913 0.3017 5.8186 -104.9562 -146.2580 -142.1976 -3.9307 11.0120 -0.8435 26.1811 -15.1207 -11.0604 -3.9307 11.0120 -0.8435 -153.9518 -9.5634 44.2302 -5.1404 9.1209 -60.2910 -40.1126 15.9093 2.4228 19.8286 -5311.7685 -2358.6273 -1539.2340 -108.1419 290.0552 -22.3175 38.9702 -9.6336 -57.7341 -1438.9020 -1214.8121 -655.3029 10.9780 -50.0879 6.8795 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-332 APULGAR 2021-12-24T00:00:00.000 0 Wavefunction sedaxane_cis/ CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1136.8478017 RMSD=3.352e-09 Dipole=1.7807381,1.3787279,0.4105959 Quadrupole=19.8115194,-11.2077197,-8.6037997,-1.2322919,8.0100089,-0.8121537 PG=C01 [X(C18H19F2N3O1)] 0 0.9908858874 0.9761160746 -2.2757984309 0 1.4045313455 -1.1059713102 -2.8636795123 0 0.3769183484 -2.0964803976 1.432490722 0 -0.4471393237 -0.8160128818 -0.279720288 0 4.0415084542 -0.3194731884 0.538141416 0 3.8119936915 0.0310815777 -0.7400646899 0 -1.5506629341 2.2592159436 0.0681580358 0 -1.3849507011 1.9153470951 1.5153753153 0 -2.2336475488 1.2953203454 -0.8963692025 0 -2.9171471439 2.5781085785 -0.4879239629 0 -0.734888057 2.906025013 2.4532478316 0 -0.0090532865 1.6364106291 2.068250876 0 -2.7368211912 -0.041192693 -0.4471042592 0 -1.8305487886 -1.0794319649 -0.1422026302 0 -4.1042641423 -0.3051295701 -0.3393306823 0 -2.2998015018 -2.3374276423 0.2501112205 0 -4.576839833 -1.55269888 0.0646136661 0 -3.6687422367 -2.5681876836 0.3575328219 0 0.5578719157 -1.3060329184 0.5029587734 0 1.920615503 -0.8158130838 0.1944912317 0 2.5303502998 -0.2572868335 -0.9614311548 0 2.9475895125 -0.8375440456 1.1282642041 0 2.0000727547 0.0149118217 -2.3227528464 0 5.3667525553 -0.136158627 1.1164532708 0 -0.7169577762 2.8147039893 -0.3527545277 0 -2.1925306796 1.324290821 1.935595495 0 -1.8128353898 1.2923692191 -1.8997308278 0 -3.7531959805 2.4991709327 0.1988326332 0 -3.0132522852 3.3644993122 -1.227927599 0 -1.1257346139 2.9902505002 3.4613563001 0 -0.3777124646 3.8384487531 2.0282162412 0 0.8289137074 1.7238284069 1.3853569846 0 0.0967634 0.8527114959 2.8098138455 0 -4.8069745872 0.486795953 -0.5730905743 0 -1.5963031354 -3.1279321985 0.4675369225 0 -5.6436784504 -1.7298553377 0.1449066091 0 -0.2208482209 -0.0122827102 -0.8486908594 0 -4.0207950205 -3.5466903709 0.6652851189 0 2.951242365 -1.1720111981 2.1530146043 0 2.7669370836 0.3704107436 -3.0095508097 0 5.3252362924 -0.4108996635 2.1688488198 0 6.0852397887 -0.7718801904 0.5971852464 0 5.6623263774 0.9090615845 1.0206898301 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:.9909,.9761,-2.2758;1.4045,-1.106,-2.8637;.3769,-2.0965,1.4325;-.4471,-.816,-.2797;4.0415,-.3195,.5381;3.812,.0311,-.7401;-1.5507,2.2592,.0682;-1.385,1.9153,1.5154;-2.2336,1.2953,-.8964;-2.9171,2.5781,-.4879;-.7349,2.906,2.4532;-.0091,1.6364,2.0683;-2.7368,-.0412,-.4471;-1.8305,-1.0794,-.1422;-4.1043,-.3051,-.3393;-2.2998,-2.3374,.2501;-4.5768,-1.5527,.0646;-3.6687,-2.5682,.3575;.5579,-1.306,.503;1.9206,-.8158,.1945;2.5303,-.2573,-.9614;2.9476,-.8375,1.1283;2.0001,.0149,-2.3228;5.3668,-.1362,1.1165;-.717,2.8147,-.3528;-2.1925,1.3243,1.9356;-1.8128,1.2924,-1.8997;-3.7532,2.4992,.1988;-3.0133,3.3645,-1.2279;-1.1257,2.9903,3.4614;-.3777,3.8384,2.0282;.8289,1.7238,1.3854;.0968,.8527,2.8098;-4.807,.4868,-.5731;-1.5963,-3.1279,.4675;-5.6437,-1.7299,.1449;-.2208,-.0123,-.8487;-4.0208,-3.5467,.6653;2.9512,-1.172,2.153;2.7669,.3704,-3.0096;5.3252,-.4109,2.1688;6.0852,-.7719,.5972;5.6623,.9091,1.0207; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_cis/octano #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum sedaxane_cis/ CONF4 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 666 A 642 A 642 1016 666 87 87 2132.6379151043 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 -0.0475076829 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.202679 0.000000 4.854813 4.527049 0.000000 3.043677 3.192116 2.291361 0.000000 4.347770 4.375456 4.169753 4.589489 0.000000 3.348166 3.405658 4.587620 4.366887 1.345131 0.000000 3.687811 5.352881 4.954701 3.285699 6.175994 5.863096 0.000000 4.571625 6.007137 4.382444 3.400321 5.949443 5.970402 1.496711 0.000000 3.521695 4.782558 4.872674 2.833654 6.636487 6.178390 1.525082 2.630823 0.000000 4.586458 6.155775 6.032466 4.202898 7.607344 7.199462 1.509370 2.607698 1.509816 0.000000 5.391356 6.995924 5.225239 4.626606 6.073338 6.255931 2.602403 1.511168 4.007566 3.676993 0.000000 4.506288 5.817458 3.806263 3.423342 4.751186 5.006408 2.600926 1.508831 3.722114 3.984700 1.512276 0.000000 4.274908 4.911659 4.177614 2.423016 6.855210 6.555763 2.639005 3.083331 1.497094 2.625819 4.594113 4.072110 0.000000 4.091210 4.227633 2.896024 1.414964 5.959988 5.781779 3.356957 3.451786 2.524025 3.831165 4.880646 3.947119 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5.290672 6.471327 4.307767 3.540468 6.596824 6.699691 2.184812 1.085411 2.832411 2.823221 2.212367 2.209658 2.799653 3.197837 3.388956 4.032437 4.178824 4.452064 4.066419 4.952723 5.761923 5.634372 6.117673 7.742523 3.104061 0.000000 2.846453 4.127067 5.232879 2.989119 6.543287 5.879998 2.208192 3.497733 1.088038 2.205862 4.765950 4.372285 2.177673 2.952060 3.199609 4.246691 4.426373 4.841852 4.259679 4.771672 4.705858 6.030500 4.043404 7.917357 2.431375 3.854208 0.000000 5.563255 6.998441 6.300775 4.706322 8.295619 8.012808 2.219416 2.771772 2.226601 1.084824 3.789208 4.272901 2.811352 4.076675 2.876972 5.050512 4.136913 5.070546 5.758244 6.571246 6.958967 7.543079 6.755001 9.537319 3.102024 2.613879 3.102473 0.000000 4.778654 6.494429 6.956535 4.996070 8.152319 7.611417 2.245141 3.503872 2.235893 1.084090 4.353412 4.782917 3.504973 4.725051 3.930151 5.933429 5.319239 6.175769 6.128847 6.621279 6.627208 7.664231 6.127953 9.379510 2.518168 3.852780 2.487176 1.825364 0.000000 6.438304 7.949048 5.678828 5.379943 6.797048 7.126695 3.496966 2.238181 4.805209 4.356126 1.084499 2.240670 5.202049 5.481306 5.846058 6.330457 6.639757 6.855424 5.481304 5.868456 6.593520 6.057004 7.216594 7.577954 3.839968 2.498284 5.665348 4.217674 5.068744 0.000000 5.347013 7.180134 6.012299 5.195710 6.248052 6.301830 2.776980 2.230662 4.297115 3.790534 1.085191 2.233044 5.171482 5.568393 6.054891 6.708020 7.110055 7.393717 5.446781 5.505180 5.845500 5.807965 6.261328 7.044693 2.613841 3.102118 4.896005 4.066227 4.215824 1.825614 0.000000 3.740236 5.137452 3.847243 3.294175 3.900464 4.035043 2.772010 2.225933 3.843068 4.274570 2.232365 1.084516 4.380374 4.155051 5.606020 5.250852 6.457721 6.301328 3.167357 3.009942 3.511000 3.333994 4.247598 4.911603 2.569194 3.097018 4.237546 4.796324 4.927809 3.119976 2.518101 0.000000 5.165088 6.142900 3.266992 3.553265 4.700588 5.203811 3.494130 2.236122 4.400285 4.789126 2.243854 1.084111 4.408603 4.020213 5.376462 4.740526 5.929982 5.647589 3.192864 3.598656 4.623498 3.716421 5.537846 5.622999 3.809645 2.495498 5.100949 4.934596 5.681957 2.547171 3.122603 1.823175 0.000000 6.062494 6.809296 6.129308 4.559774 8.954360 8.632622 3.762478 4.255901 2.716658 2.819980 5.620790 5.596280 2.140135 3.390847 1.084247 3.865206 2.149225 3.390362 5.757925 6.895393 7.385175 8.048711 7.044138 10.331861 4.711257 3.718900 3.372505 2.399160 3.453611 6.007959 6.133411 6.093357 5.968633 0.000000 5.573387 4.918367 2.426650 2.687739 6.298996 6.378663 5.402125 5.155318 4.672431 5.934344 6.410439 5.270731 3.415452 2.150118 3.861233 1.080315 3.395189 2.149516 2.821532 4.217720 5.226071 5.131218 5.531465 7.606310 6.063089 4.725778 5.018955 6.032303 6.858135 6.827631 7.242316 5.501241 4.919173 4.945460 0.000000 7.563038 7.688828 6.167647 5.293339 9.795236 9.658872 5.715886 5.770827 4.675923 5.137412 7.135548 6.839591 3.413485 3.878845 2.152702 3.400254 1.084424 2.156011 6.226319 7.619480 8.378973 8.693279 8.219519 11.167514 6.721106 4.944168 5.290533 4.632655 5.895444 7.327350 7.891975 7.440504 6.835500 2.475709 4.294177 0.000000 2.117042 2.810372 3.147220 1.010405 4.492811 4.034538 2.787243 3.264920 2.400721 3.756369 4.436615 3.357320 2.547985 2.056470 3.927611 3.306919 4.709742 4.458206 2.026611 2.513913 2.764386 3.824710 2.665725 5.924392 2.912719 3.664179 2.311109 4.458944 4.398181 5.330153 4.809297 3.017789 3.772764 4.621427 3.651247 5.774459 0.000000 7.363606 6.916998 4.693783 4.595721 8.685150 8.725138 6.337717 6.124066 5.392377 6.329383 7.458655 6.702755 3.895448 3.396554 3.394692 2.143946 2.155457 1.084491 5.100107 6.555890 7.508920 7.490808 7.606854 9.998066 7.240102 5.355623 5.905158 6.069730 7.236293 7.676652 8.346850 7.198371 6.395938 4.291930 2.468324 2.491071 5.405900 0.000000 5.298286 5.250133 2.828594 4.194512 2.126809 3.249343 6.032172 5.361057 6.501504 7.448218 5.505277 4.081393 6.355583 5.304915 7.532824 5.705497 7.821660 6.999804 2.910132 2.241625 3.273170 1.077959 4.727156 2.825268 5.968959 5.721643 6.722675 7.889607 8.221064 5.971425 6.016828 3.671439 3.560750 8.388875 5.229401 8.844001 4.518558 7.514103 0.000000 2.014852 2.014232 5.615111 4.380624 3.832309 2.521479 5.628636 6.332453 5.506981 6.598587 6.966655 5.923930 6.084974 5.608975 7.402691 6.605273 8.190232 7.835214 4.475283 3.519840 2.155173 4.314314 1.089106 4.903016 5.017037 7.068287 4.801669 7.572152 6.749025 7.993065 6.877151 4.990279 6.420860 7.957011 6.585318 9.224975 3.707105 8.655715 5.391207 0.000000 6.361234 6.417273 5.279134 6.283305 2.077384 3.308629 7.669446 7.131975 8.333275 9.161304 6.914331 5.714564 8.483906 7.549381 9.757952 8.095324 10.187376 9.424776 5.128764 3.956449 4.199242 2.630218 5.604687 1.088459 7.298706 7.718945 8.390860 9.734855 9.763305 7.406310 7.113393 5.038635 5.417054 10.534979 7.627872 11.231789 6.326412 9.972070 2.493068 5.828479 0.000000 6.104258 5.830800 5.919226 6.591122 2.094038 2.756925 8.232522 7.991746 8.701029 9.666585 7.967816 6.715974 8.913653 7.956192 10.243091 8.536997 10.703890 9.920903 5.553917 4.184279 3.915524 3.182956 5.082683 1.090874 7.748281 8.643307 8.536704 10.375610 10.159883 8.622949 8.066767 5.871860 6.587630 11.026974 8.035788 11.776663 6.514161 10.480274 3.521740 5.032346 1.782705 0.000000 5.717839 6.105530 6.094128 6.480164 2.090263 2.700895 7.399828 7.135926 8.134538 8.869555 6.853060 5.813000 8.579224 7.838980 9.935301 8.633016 10.574255 9.979974 5.588394 4.202166 3.885672 3.229861 5.038870 1.090422 6.798021 7.918854 8.034540 9.584151 9.292530 7.507727 6.788114 4.915151 5.846335 10.598335 8.324122 11.642879 6.241410 10.665031 3.600417 4.991619 1.781627 1.784314 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:-1.0472,.1183,2.4642;-1.5309,-2.0166,2.2198;-.4306,-1.3529,-2.121;.3878,-.8393,-.0433;-4.0653,.0808,-.665;-3.8563,-.0832,.6536;1.5824,2.1016,.8053;1.4413,2.3331,-.6666;2.2162,.823,1.3435;2.9437,2.1412,1.4561;.8405,3.6253,-1.1696;.0716,2.3296,-1.2995;2.6932,-.2626,.4297;1.7664,-1.0785,-.2542;4.0551,-.513,.246;2.2102,-2.1117,-1.0861;4.5028,-1.5323,-.5927;3.5745,-2.3316,-1.2569;-.6116,-.9644,-.9643;-1.9674,-.5802,-.5095;-2.5885,-.477,.7646;-2.9724,-.2142,-1.3943;-2.083,-.7551,2.1342;-5.3712,.5131,-1.1468;.7545,2.486,1.395;2.2421,1.9164,-1.2693;1.7721,.4572,2.267;3.7931,2.298,.7998;3.0439,2.5878,2.4389;1.2569,4.0691,-2.0672;.499,4.3409,-.4287;-.7794,2.1822,-.6435;-.0382,1.8864,-2.2828;4.7734,.1085,.7688;1.4908,-2.738,-1.5932;5.566,-1.7024,-.7216;.1702,-.3013,.7839;3.9069,-3.1338,-1.9065;-2.9613,-.1383,-2.4696;-2.8557,-.6581,2.8955;-5.3126,.6531,-2.2246;-6.1187,-.2464,-.9134;-5.6404,1.4549,-.6677; 0.3601549 0.1700836 0.1591627 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= 1.43D-06 NBF= 642 NBsUse= 639 1.00D-06 EigRej= 7.04D-07 NBFU= 639 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 664 664 664 664 664 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1136.84780172910 -1136.84780173 1 1.132200709477e+03 -6.921594298177e+03 2.519955775331e+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 4.3340 286.07 0.3459 0.000 87 88 0.69837 -1136.68853096 2 Singlet-A 4.6487 266.71 0.0618 0.000 82 88 0.10497 85 88 0.16711 86 88 0.59764 87 90 -0.27628 3 Singlet-A 4.9338 251.30 0.0146 0.000 81 88 0.20732 82 88 0.36972 83 88 -0.21574 84 88 -0.27346 85 88 0.30005 87 90 0.25953 4 Singlet-A 5.0621 244.93 0.1001 0.000 85 88 -0.35006 86 88 0.34256 86 91 0.12351 87 90 0.46164 5 Singlet-A 5.0992 243.15 0.0140 0.000 87 89 0.70110 6 Singlet-A 5.4763 226.40 0.0585 0.000 84 88 0.43491 85 88 0.38640 86 90 -0.16480 86 91 0.11641 87 90 0.27674 7 Singlet-A 5.5072 225.13 0.0216 0.000 81 88 0.10172 82 88 0.19962 83 88 -0.13723 84 88 0.11479 85 88 -0.21798 86 89 0.14539 86 90 -0.30150 87 91 0.48101 8 Singlet-A 5.5413 223.74 0.2350 0.000 82 88 0.30143 83 88 -0.19255 84 88 0.42248 85 88 -0.17375 86 90 0.32078 87 91 -0.14663 9 Singlet-A 5.6043 221.23 0.0069 0.000 81 88 0.11048 86 89 0.65873 87 91 -0.14530 10 Singlet-A 5.6985 217.57 0.0098 0.000 82 88 0.32519 83 88 0.60815 PT48534.900S 2021-12-24T20:13:45.000 -24.70282 -24.70062 -19.10345 -14.41618 -14.35743 -14.35429 -10.35101 -10.29600 -10.22736 -10.22645 -10.22148 -10.21218 -10.19813 -10.18678 -10.18021 -10.17840 -10.17354 -10.17321 -10.17294 -10.17281 -10.17093 -10.16679 -10.16342 -10.16217 -1.26610 -1.20920 -1.08127 -1.05385 -0.95042 -0.87840 -0.87435 -0.85425 -0.83527 -0.81744 -0.76099 -0.75474 -0.75073 -0.70311 -0.65902 -0.64366 -0.63442 -0.62016 -0.60348 -0.59506 -0.58144 -0.57971 -0.57074 -0.56084 -0.55672 -0.54912 -0.53009 -0.50923 -0.49979 -0.49551 -0.49117 -0.48580 -0.46761 -0.46205 -0.45344 -0.44919 -0.44046 -0.43836 -0.43499 -0.42735 -0.42258 -0.42111 -0.41714 -0.41095 -0.40426 -0.38585 -0.38074 -0.36761 -0.36179 -0.36084 -0.35299 -0.34084 -0.33650 -0.33259 -0.31110 -0.30880 -0.28509 -0.28195 -0.28021 -0.27129 -0.26547 -0.24524 -0.22855 -0.04675 -0.02137 -0.01588 -0.00239 0.00569 0.01205 0.01494 0.01960 0.02617 0.03106 0.03219 0.03707 0.04168 0.04410 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2.46907 2.48054 2.48476 2.49856 2.50917 2.51280 2.52869 2.53837 2.57243 2.58195 2.59564 2.60430 2.61378 2.63555 2.64243 2.64923 2.66743 2.67418 2.68057 2.68878 2.70921 2.71906 2.72395 2.72931 2.73369 2.75298 2.75906 2.76498 2.77537 2.78459 2.79020 2.79693 2.80109 2.81576 2.82336 2.83330 2.84430 2.85352 2.86349 2.86672 2.87423 2.88345 2.89339 2.90389 2.91538 2.91854 2.93123 2.94053 2.94859 2.94907 2.96797 2.96894 2.98117 2.98835 2.99460 3.00719 3.02946 3.03509 3.04696 3.04915 3.06063 3.08515 3.11043 3.13202 3.15716 3.17376 3.18671 3.20476 3.22015 3.24889 3.27474 3.31316 3.32965 3.35705 3.37303 3.39242 3.39923 3.43172 3.43726 3.47076 3.50544 3.51053 3.54957 3.56662 3.57823 3.59445 3.61619 3.63099 3.63700 3.68355 3.68873 3.72525 3.73467 3.75973 3.77247 3.78406 3.79851 3.82233 3.83267 3.85145 3.86196 3.88728 3.89817 3.95380 3.96219 4.00900 4.01200 4.03309 4.05804 4.07347 4.07910 4.10451 4.13453 4.14819 4.19859 4.22626 4.29634 4.36171 4.37981 4.44065 4.53835 4.60961 4.65538 4.77426 4.85406 4.88736 4.90411 4.98996 5.12227 5.14098 5.29337 5.43949 5.82262 6.37581 6.39530 6.40963 6.48297 6.58435 6.68024 23.62699 23.67424 23.77491 23.87282 23.89413 23.90068 23.91998 23.92853 23.93689 23.95666 23.97395 23.97889 24.00743 24.01443 24.07385 24.10302 24.11594 24.19486 35.51034 35.57869 35.66081 50.04655 66.77000 66.83224 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 -0.111082 -0.107729 -0.393946 0.117780 0.080185 -0.110098 0.241938 -0.176256 -0.950805 -0.663167 -0.440449 -0.375297 1.130678 0.163255 -0.350858 -0.061287 -0.498386 -0.273109 -0.438122 1.111848 -0.960698 -0.142077 -0.063506 -0.284605 0.164896 0.177907 0.215356 0.161827 0.167581 0.163364 0.160894 0.187531 0.183103 0.155515 0.164142 0.155387 0.320338 0.158139 0.186765 0.244933 0.183203 0.202530 0.202379 0.00000 -4.4035 3.7913 0.3017 5.8186 -104.9562 -146.2580 -142.1976 -3.9307 11.0120 -0.8435 26.1811 -15.1207 -11.0604 -3.9307 11.0120 -0.8435 -153.9518 -9.5634 44.2302 -5.1404 9.1209 -60.2910 -40.1126 15.9093 2.4228 19.8286 -5311.7685 -2358.6273 -1539.2340 -108.1419 290.0552 -22.3175 38.9702 -9.6336 -57.7341 -1438.9020 -1214.8121 -655.3029 10.9780 -50.0879 6.8795 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-332 APULGAR 2021-12-24T00:00:00.000 0 Electronic spectrum sedaxane_cis/ CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1136.8478017 RMSD=3.618e-09 PG=C01 [X(C18H19F2N3O1)] 0 0.9908858874 0.9761160746 -2.2757984309 0 1.4045313455 -1.1059713102 -2.8636795123 0 0.3769183484 -2.0964803976 1.432490722 0 -0.4471393237 -0.8160128818 -0.279720288 0 4.0415084542 -0.3194731884 0.538141416 0 3.8119936915 0.0310815777 -0.7400646899 0 -1.5506629341 2.2592159436 0.0681580358 0 -1.3849507011 1.9153470951 1.5153753153 0 -2.2336475488 1.2953203454 -0.8963692025 0 -2.9171471439 2.5781085785 -0.4879239629 0 -0.734888057 2.906025013 2.4532478316 0 -0.0090532865 1.6364106291 2.068250876 0 -2.7368211912 -0.041192693 -0.4471042592 0 -1.8305487886 -1.0794319649 -0.1422026302 0 -4.1042641423 -0.3051295701 -0.3393306823 0 -2.2998015018 -2.3374276423 0.2501112205 0 -4.576839833 -1.55269888 0.0646136661 0 -3.6687422367 -2.5681876836 0.3575328219 0 0.5578719157 -1.3060329184 0.5029587734 0 1.920615503 -0.8158130838 0.1944912317 0 2.5303502998 -0.2572868335 -0.9614311548 0 2.9475895125 -0.8375440456 1.1282642041 0 2.0000727547 0.0149118217 -2.3227528464 0 5.3667525553 -0.136158627 1.1164532708 0 -0.7169577762 2.8147039893 -0.3527545277 0 -2.1925306796 1.324290821 1.935595495 0 -1.8128353898 1.2923692191 -1.8997308278 0 -3.7531959805 2.4991709327 0.1988326332 0 -3.0132522852 3.3644993122 -1.227927599 0 -1.1257346139 2.9902505002 3.4613563001 0 -0.3777124646 3.8384487531 2.0282162412 0 0.8289137074 1.7238284069 1.3853569846 0 0.0967634 0.8527114959 2.8098138455 0 -4.8069745872 0.486795953 -0.5730905743 0 -1.5963031354 -3.1279321985 0.4675369225 0 -5.6436784504 -1.7298553377 0.1449066091 0 -0.2208482209 -0.0122827102 -0.8486908594 0 -4.0207950205 -3.5466903709 0.6652851189 0 2.951242365 -1.1720111981 2.1530146043 0 2.7669370836 0.3704107436 -3.0095508097 0 5.3252362924 -0.4108996635 2.1688488198 0 6.0852397887 -0.7718801904 0.5971852464 0 5.6623263774 0.9090615845 1.0206898301 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:.9909,.9761,-2.2758;1.4045,-1.106,-2.8637;.3769,-2.0965,1.4325;-.4471,-.816,-.2797;4.0415,-.3195,.5381;3.812,.0311,-.7401;-1.5507,2.2592,.0682;-1.385,1.9153,1.5154;-2.2336,1.2953,-.8964;-2.9171,2.5781,-.4879;-.7349,2.906,2.4532;-.0091,1.6364,2.0683;-2.7368,-.0412,-.4471;-1.8305,-1.0794,-.1422;-4.1043,-.3051,-.3393;-2.2998,-2.3374,.2501;-4.5768,-1.5527,.0646;-3.6687,-2.5682,.3575;.5579,-1.306,.503;1.9206,-.8158,.1945;2.5303,-.2573,-.9614;2.9476,-.8375,1.1283;2.0001,.0149,-2.3228;5.3668,-.1362,1.1165;-.717,2.8147,-.3528;-2.1925,1.3243,1.9356;-1.8128,1.2924,-1.8997;-3.7532,2.4992,.1988;-3.0133,3.3645,-1.2279;-1.1257,2.9903,3.4614;-.3777,3.8384,2.0282;.8289,1.7238,1.3854;.0968,.8527,2.8098;-4.807,.4868,-.5731;-1.5963,-3.1279,.4675;-5.6437,-1.7299,.1449;-.2208,-.0123,-.8487;-4.0208,-3.5467,.6653;2.9512,-1.172,2.153;2.7669,.3704,-3.0096;5.3252,-.4109,2.1688;6.0852,-.7719,.5972;5.6623,.9091,1.0207; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_cis/octano #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point sedaxane_cis/ CONF4 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1251 A 1107 A 1107 1601 1251 87 87 2132.6379151043 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 -0.0475076829 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.202679 0.000000 4.854813 4.527049 0.000000 3.043677 3.192116 2.291361 0.000000 4.347770 4.375456 4.169753 4.589489 0.000000 3.348166 3.405658 4.587620 4.366887 1.345131 0.000000 3.687811 5.352881 4.954701 3.285699 6.175994 5.863096 0.000000 4.571625 6.007137 4.382444 3.400321 5.949443 5.970402 1.496711 0.000000 3.521695 4.782558 4.872674 2.833654 6.636487 6.178390 1.525082 2.630823 0.000000 4.586458 6.155775 6.032466 4.202898 7.607344 7.199462 1.509370 2.607698 1.509816 0.000000 5.391356 6.995924 5.225239 4.626606 6.073338 6.255931 2.602403 1.511168 4.007566 3.676993 0.000000 4.506288 5.817458 3.806263 3.423342 4.751186 5.006408 2.600926 1.508831 3.722114 3.984700 1.512276 0.000000 4.274908 4.911659 4.177614 2.423016 6.855210 6.555763 2.639005 3.083331 1.497094 2.625819 4.594113 4.072110 0.000000 4.091210 4.227633 2.896024 1.414964 5.959988 5.781779 3.356957 3.451786 2.524025 3.831165 4.880646 3.947119 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5.290672 6.471327 4.307767 3.540468 6.596824 6.699691 2.184812 1.085411 2.832411 2.823221 2.212367 2.209658 2.799653 3.197837 3.388956 4.032437 4.178824 4.452064 4.066419 4.952723 5.761923 5.634372 6.117673 7.742523 3.104061 0.000000 2.846453 4.127067 5.232879 2.989119 6.543287 5.879998 2.208192 3.497733 1.088038 2.205862 4.765950 4.372285 2.177673 2.952060 3.199609 4.246691 4.426373 4.841852 4.259679 4.771672 4.705858 6.030500 4.043404 7.917357 2.431375 3.854208 0.000000 5.563255 6.998441 6.300775 4.706322 8.295619 8.012808 2.219416 2.771772 2.226601 1.084824 3.789208 4.272901 2.811352 4.076675 2.876972 5.050512 4.136913 5.070546 5.758244 6.571246 6.958967 7.543079 6.755001 9.537319 3.102024 2.613879 3.102473 0.000000 4.778654 6.494429 6.956535 4.996070 8.152319 7.611417 2.245141 3.503872 2.235893 1.084090 4.353412 4.782917 3.504973 4.725051 3.930151 5.933429 5.319239 6.175769 6.128847 6.621279 6.627208 7.664231 6.127953 9.379510 2.518168 3.852780 2.487176 1.825364 0.000000 6.438304 7.949048 5.678828 5.379943 6.797048 7.126695 3.496966 2.238181 4.805209 4.356126 1.084499 2.240670 5.202049 5.481306 5.846058 6.330457 6.639757 6.855424 5.481304 5.868456 6.593520 6.057004 7.216594 7.577954 3.839968 2.498284 5.665348 4.217674 5.068744 0.000000 5.347013 7.180134 6.012299 5.195710 6.248052 6.301830 2.776980 2.230662 4.297115 3.790534 1.085191 2.233044 5.171482 5.568393 6.054891 6.708020 7.110055 7.393717 5.446781 5.505180 5.845500 5.807965 6.261328 7.044693 2.613841 3.102118 4.896005 4.066227 4.215824 1.825614 0.000000 3.740236 5.137452 3.847243 3.294175 3.900464 4.035043 2.772010 2.225933 3.843068 4.274570 2.232365 1.084516 4.380374 4.155051 5.606020 5.250852 6.457721 6.301328 3.167357 3.009942 3.511000 3.333994 4.247598 4.911603 2.569194 3.097018 4.237546 4.796324 4.927809 3.119976 2.518101 0.000000 5.165088 6.142900 3.266992 3.553265 4.700588 5.203811 3.494130 2.236122 4.400285 4.789126 2.243854 1.084111 4.408603 4.020213 5.376462 4.740526 5.929982 5.647589 3.192864 3.598656 4.623498 3.716421 5.537846 5.622999 3.809645 2.495498 5.100949 4.934596 5.681957 2.547171 3.122603 1.823175 0.000000 6.062494 6.809296 6.129308 4.559774 8.954360 8.632622 3.762478 4.255901 2.716658 2.819980 5.620790 5.596280 2.140135 3.390847 1.084247 3.865206 2.149225 3.390362 5.757925 6.895393 7.385175 8.048711 7.044138 10.331861 4.711257 3.718900 3.372505 2.399160 3.453611 6.007959 6.133411 6.093357 5.968633 0.000000 5.573387 4.918367 2.426650 2.687739 6.298996 6.378663 5.402125 5.155318 4.672431 5.934344 6.410439 5.270731 3.415452 2.150118 3.861233 1.080315 3.395189 2.149516 2.821532 4.217720 5.226071 5.131218 5.531465 7.606310 6.063089 4.725778 5.018955 6.032303 6.858135 6.827631 7.242316 5.501241 4.919173 4.945460 0.000000 7.563038 7.688828 6.167647 5.293339 9.795236 9.658872 5.715886 5.770827 4.675923 5.137412 7.135548 6.839591 3.413485 3.878845 2.152702 3.400254 1.084424 2.156011 6.226319 7.619480 8.378973 8.693279 8.219519 11.167514 6.721106 4.944168 5.290533 4.632655 5.895444 7.327350 7.891975 7.440504 6.835500 2.475709 4.294177 0.000000 2.117042 2.810372 3.147220 1.010405 4.492811 4.034538 2.787243 3.264920 2.400721 3.756369 4.436615 3.357320 2.547985 2.056470 3.927611 3.306919 4.709742 4.458206 2.026611 2.513913 2.764386 3.824710 2.665725 5.924392 2.912719 3.664179 2.311109 4.458944 4.398181 5.330153 4.809297 3.017789 3.772764 4.621427 3.651247 5.774459 0.000000 7.363606 6.916998 4.693783 4.595721 8.685150 8.725138 6.337717 6.124066 5.392377 6.329383 7.458655 6.702755 3.895448 3.396554 3.394692 2.143946 2.155457 1.084491 5.100107 6.555890 7.508920 7.490808 7.606854 9.998066 7.240102 5.355623 5.905158 6.069730 7.236293 7.676652 8.346850 7.198371 6.395938 4.291930 2.468324 2.491071 5.405900 0.000000 5.298286 5.250133 2.828594 4.194512 2.126809 3.249343 6.032172 5.361057 6.501504 7.448218 5.505277 4.081393 6.355583 5.304915 7.532824 5.705497 7.821660 6.999804 2.910132 2.241625 3.273170 1.077959 4.727156 2.825268 5.968959 5.721643 6.722675 7.889607 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5.553917 4.184279 3.915524 3.182956 5.082683 1.090874 7.748281 8.643307 8.536704 10.375610 10.159883 8.622949 8.066767 5.871860 6.587630 11.026974 8.035788 11.776663 6.514161 10.480274 3.521740 5.032346 1.782705 0.000000 5.717839 6.105530 6.094128 6.480164 2.090263 2.700895 7.399828 7.135926 8.134538 8.869555 6.853060 5.813000 8.579224 7.838980 9.935301 8.633016 10.574255 9.979974 5.588394 4.202166 3.885672 3.229861 5.038870 1.090422 6.798021 7.918854 8.034540 9.584151 9.292530 7.507727 6.788114 4.915151 5.846335 10.598335 8.324122 11.642879 6.241410 10.665031 3.600417 4.991619 1.781627 1.784314 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:-1.0472,.1183,2.4642;-1.5309,-2.0166,2.2198;-.4306,-1.3529,-2.121;.3878,-.8393,-.0433;-4.0653,.0808,-.665;-3.8563,-.0832,.6536;1.5824,2.1016,.8053;1.4413,2.3331,-.6666;2.2162,.823,1.3435;2.9437,2.1412,1.4561;.8405,3.6253,-1.1696;.0716,2.3296,-1.2995;2.6932,-.2626,.4297;1.7664,-1.0785,-.2542;4.0551,-.513,.246;2.2102,-2.1117,-1.0861;4.5028,-1.5323,-.5927;3.5745,-2.3316,-1.2569;-.6116,-.9644,-.9643;-1.9674,-.5802,-.5095;-2.5885,-.477,.7646;-2.9724,-.2142,-1.3943;-2.083,-.7551,2.1342;-5.3712,.5131,-1.1468;.7545,2.486,1.395;2.2421,1.9164,-1.2693;1.7721,.4572,2.267;3.7931,2.298,.7998;3.0439,2.5878,2.4389;1.2569,4.0691,-2.0672;.499,4.3409,-.4287;-.7794,2.1822,-.6435;-.0382,1.8864,-2.2828;4.7734,.1085,.7688;1.4908,-2.738,-1.5932;5.566,-1.7024,-.7216;.1702,-.3013,.7839;3.9069,-3.1338,-1.9065;-2.9613,-.1383,-2.4696;-2.8557,-.6581,2.8955;-5.3126,.6531,-2.2246;-6.1187,-.2464,-.9134;-5.6404,1.4549,-.6677; 0.3601549 0.1700836 0.1591627 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= 1.10D-06 NBF= 1107 NBsUse= 1102 1.00D-06 EigRej= 9.36D-07 NBFU= 1102 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1231 1231 1231 1231 1231 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1136.85328057163 -1136.92299725842 -0.069716686784 -1136.92305529438 -0.000058035966 -1136.92336125215 -0.000305957768 -1136.92338965505 -0.000028402903 -1136.92339364781 -0.000003992756 -1136.92339424713 -0.000000599322 -1136.92339427663 -0.000000029504 -1136.92339427770 -0.000000001067 -1136.92339427800 -0.000000000303 -1136.92339427803 -0.000000000024 -1136.92339428 11 1.131845626710e+03 -6.921654941266e+03 2.520295908639e+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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7.46727 7.47269 7.47556 7.48892 7.49344 7.55330 7.56178 7.56992 7.57925 7.58512 7.60185 7.60898 7.63919 7.65477 7.66341 7.67881 7.69104 7.69611 7.72006 7.73382 7.74711 7.75474 7.77715 7.81216 7.82120 7.87551 7.88005 7.89484 7.92846 7.94019 7.94329 7.94844 7.95638 7.96809 7.97988 7.99859 8.00569 8.02127 8.04827 8.05228 8.07396 8.09320 8.10128 8.13824 8.16748 8.21035 8.22706 8.28684 8.29358 8.34543 8.34949 8.36029 8.41248 8.45100 8.46101 8.49359 8.50708 8.52849 8.55197 8.64495 8.70672 8.84671 8.92891 8.94895 8.99195 9.08831 9.39193 10.16657 10.46413 10.48234 10.50799 10.58083 10.68613 10.77714 10.80142 10.86921 10.96220 11.03149 11.25770 11.41339 11.46171 12.19475 14.43900 14.50251 14.68632 14.85537 15.12405 19.31764 19.34173 19.36687 19.39216 19.41450 19.43189 19.45746 19.47314 19.68244 19.78158 24.12749 24.36475 24.36854 24.39186 24.45623 24.62079 24.67265 24.68585 24.70033 24.81586 24.96470 25.00711 25.15312 25.24205 25.36523 25.41464 25.47571 25.78777 36.14039 36.19102 36.24258 50.46768 67.01870 67.02815 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 -0.456610 -0.439958 -0.826825 -0.632720 -0.420133 -0.711445 0.085151 -0.110199 -0.351141 -0.417091 -0.371342 -0.469562 0.788177 0.110238 -0.308500 0.014450 -0.396689 -0.253265 0.817450 -0.070543 0.135231 0.053112 0.954496 -0.056665 0.131441 0.140386 0.160133 0.170011 0.162066 0.163269 0.157084 0.201864 0.165822 0.151354 0.154615 0.152165 0.365239 0.150213 0.228037 0.191537 0.167755 0.160757 0.160635 -0.00000 -4.3388 3.7443 0.3747 5.7433 -105.6095 -145.6718 -141.8969 -3.7415 11.0451 -1.0272 25.4499 -14.6124 -10.8375 -3.7415 11.0451 -1.0272 -154.3075 -10.2202 44.4846 -5.9993 9.3753 -59.3364 -39.6120 15.4578 3.2166 19.2238 -5333.6981 -2354.0615 -1537.0463 -103.0198 287.5980 -19.1315 35.6330 -9.2693 -57.3317 -1437.9163 -1215.9303 -654.3592 9.4039 -48.6215 6.5492 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-332 APULGAR 2021-12-24T00:00:00.000 0 Single Point sedaxane_cis/ CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1136.9233943 RMSD=5.155e-09 Dipole=1.7543206,1.3731308,0.3776185 Quadrupole=19.2601352,-10.9482928,-8.3118425,-1.3459368,8.004175,-0.6368165 PG=C01 [X(C18H19F2N3O1)] 0 0.9908858874 0.9761160746 -2.2757984309 0 1.4045313455 -1.1059713102 -2.8636795123 0 0.3769183484 -2.0964803976 1.432490722 0 -0.4471393237 -0.8160128818 -0.279720288 0 4.0415084542 -0.3194731884 0.538141416 0 3.8119936915 0.0310815777 -0.7400646899 0 -1.5506629341 2.2592159436 0.0681580358 0 -1.3849507011 1.9153470951 1.5153753153 0 -2.2336475488 1.2953203454 -0.8963692025 0 -2.9171471439 2.5781085785 -0.4879239629 0 -0.734888057 2.906025013 2.4532478316 0 -0.0090532865 1.6364106291 2.068250876 0 -2.7368211912 -0.041192693 -0.4471042592 0 -1.8305487886 -1.0794319649 -0.1422026302 0 -4.1042641423 -0.3051295701 -0.3393306823 0 -2.2998015018 -2.3374276423 0.2501112205 0 -4.576839833 -1.55269888 0.0646136661 0 -3.6687422367 -2.5681876836 0.3575328219 0 0.5578719157 -1.3060329184 0.5029587734 0 1.920615503 -0.8158130838 0.1944912317 0 2.5303502998 -0.2572868335 -0.9614311548 0 2.9475895125 -0.8375440456 1.1282642041 0 2.0000727547 0.0149118217 -2.3227528464 0 5.3667525553 -0.136158627 1.1164532708 0 -0.7169577762 2.8147039893 -0.3527545277 0 -2.1925306796 1.324290821 1.935595495 0 -1.8128353898 1.2923692191 -1.8997308278 0 -3.7531959805 2.4991709327 0.1988326332 0 -3.0132522852 3.3644993122 -1.227927599 0 -1.1257346139 2.9902505002 3.4613563001 0 -0.3777124646 3.8384487531 2.0282162412 0 0.8289137074 1.7238284069 1.3853569846 0 0.0967634 0.8527114959 2.8098138455 0 -4.8069745872 0.486795953 -0.5730905743 0 -1.5963031354 -3.1279321985 0.4675369225 0 -5.6436784504 -1.7298553377 0.1449066091 0 -0.2208482209 -0.0122827102 -0.8486908594 0 -4.0207950205 -3.5466903709 0.6652851189 0 2.951242365 -1.1720111981 2.1530146043 0 2.7669370836 0.3704107436 -3.0095508097 0 5.3252362924 -0.4108996635 2.1688488198 0 6.0852397887 -0.7718801904 0.5971852464 0 5.6623263774 0.9090615845 1.0206898301