Gaussian 16 GINC-BELVIS24 PAULAPLA Optimization flutriafol CONF57 octanol EM64L-G16RevC.01 3-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 35 35 78 78 562 (5D, 7F) 6-311+G(d,p) 99 99 C1[X(C16H13F2N3O)] C1[X(C16H13F2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 288.1875063999998 0 1 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2499857/Gau-3007.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2499857/" chk=/home/paulapla/almacen/ADAMA/censo_results/flutriafol/octanol/CONF57/opt-b3 #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 flutriafol CONF57 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 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 (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 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 21 22 13 20 7 28 5 8 19 22 19 22 8 9 10 23 24 11 12 13 14 15 25 16 26 17 18 27 20 29 20 30 21 31 21 32 33 34 35 1.3396 1.3426 1.402 0.964 1.3349 1.4392 1.3358 1.3075 1.3107 1.3478 1.5465 1.5209 1.5247 1.0907 1.0891 1.3898 1.3921 1.3923 1.3918 1.3885 1.0806 1.3857 1.0834 1.379 1.3892 1.0813 1.379 1.0823 1.381 1.0821 1.3878 1.0824 1.3847 1.0816 1.0791 1.0818 1.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 7 5 5 8 4 19 3 3 3 8 8 9 4 4 4 7 7 23 7 7 11 7 7 13 9 9 15 9 9 16 1 1 10 10 10 18 11 11 20 12 12 20 13 13 21 14 14 21 4 4 6 2 2 15 17 17 18 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 28 8 19 19 22 22 8 9 10 9 10 10 7 23 24 23 24 24 11 12 12 13 14 14 15 25 25 16 26 26 10 17 17 18 27 27 20 29 29 20 30 30 21 31 31 21 32 32 6 33 33 15 16 16 18 34 34 6 35 35 109.2315 121.209 109.8096 128.9221 102.6577 102.5483 109.654 107.9011 110.1422 108.0432 110.7528 110.2775 111.6931 107.1099 108.2873 110.9178 111.0397 107.6092 121.6723 119.5332 118.6985 119.1899 124.2109 116.5861 120.8259 120.7794 118.3944 121.2729 120.421 118.3058 119.068 117.8376 123.0889 121.5818 120.4267 117.9911 118.87 120.5843 120.5456 118.456 120.8229 120.7205 118.9242 119.867 121.2088 120.01 119.6092 120.3808 110.0826 123.0681 126.8449 119.1635 118.9609 121.8756 119.8081 119.6475 120.5442 114.9001 121.8038 123.2948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 8 19 5 5 5 19 19 19 5 5 8 8 4 4 22 22 19 19 3 3 3 9 9 9 10 10 10 3 3 8 8 10 10 3 3 8 8 9 9 7 7 12 12 7 7 11 11 7 7 14 14 7 7 13 13 9 9 25 25 9 9 26 26 1 1 10 10 10 10 27 27 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 32 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 5 5 8 8 8 8 8 8 19 19 19 19 22 22 19 19 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 8 9 10 22 22 7 23 24 7 23 24 6 33 6 33 6 35 4 33 5 35 4 23 24 4 23 24 4 23 24 11 12 11 12 11 12 13 14 13 14 13 14 15 25 15 25 16 26 16 26 1 17 1 17 18 27 18 27 20 29 20 29 20 30 20 30 21 31 21 31 21 32 21 32 2 16 2 16 2 15 2 15 18 34 18 34 17 34 17 34 -53.7289 -171.1799 68.3958 -177.779 -0.3423 86.6747 -34.9594 -150.7509 -90.2252 148.1407 32.3493 0.4516 179.7357 177.6336 -3.0824 0.1325 -179.4557 -0.3401 -179.5904 0.1271 179.7084 -54.8231 64.5846 -175.8099 62.539 -178.0533 -58.4478 -176.5826 -57.1749 62.4306 17.1106 -166.4979 -101.376 75.0155 137.45 -46.1585 57.0343 -121.6006 178.5068 -0.1282 -61.9482 119.4168 176.7837 -3.0016 0.3629 -179.4223 -176.6932 3.4693 -0.1942 179.9683 2.3012 -178.574 -178.9611 0.1637 178.5674 -1.6853 -0.1 179.6473 -0.2482 179.8797 179.5421 -0.33 -0.0852 -179.7978 179.7557 0.0431 179.1568 -0.8125 0.0218 -179.9475 -0.147 179.9208 -179.9001 0.1676 179.9464 -0.0424 -0.1815 179.8297 -179.7823 0.2066 -0.0694 179.9195 -0.2755 179.9131 179.6934 -0.118 0.3378 -179.8525 -179.7304 0.0793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 584 A 562 A 896 584 1811.4886089423 35 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= 562 RedAO= T EigKep= 1.00D-06 NBF= 562 NBsUse= 559 1.00D-06 EigRej= 9.29D-07 NBFU= 559 Berny optimization. local minimum Step number 14 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00247 0.00460 0.00620 0.00684 0.01533 0.01557 0.01850 0.02204 0.02220 0.02232 0.02234 0.02251 0.02259 0.02261 0.02269 0.02274 0.02298 0.02301 0.02310 0.02316 0.02334 0.02356 0.02556 0.02640 0.02682 0.04220 0.04606 0.05202 0.05415 0.05691 0.07039 0.08874 0.09590 0.12999 0.15212 0.15787 0.15968 0.16000 0.16000 0.16001 0.16003 0.16009 0.16015 0.16038 0.17046 0.17629 0.18788 0.20141 0.21990 0.22026 0.22548 0.22946 0.23183 0.23270 0.24005 0.24515 0.24995 0.25115 0.25417 0.25613 0.27215 0.30244 0.31173 0.33617 0.34772 0.34955 0.35590 0.35703 0.35725 0.35734 0.35787 0.35819 0.35896 0.36039 0.36147 0.36185 0.37415 0.41669 0.43290 0.43329 0.43793 0.44423 0.46933 0.47245 0.47715 0.47927 0.48181 0.48708 0.48905 0.49265 0.49830 0.53245 0.54676 0.54858 0.57010 0.60018 0.61884 0.73909 -3.31150943e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 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 2.57112 2.58085 2.70227 1.82534 2.57091 2.74624 2.54420 2.49638 2.50380 2.57369 2.94195 2.89241 2.89972 2.05948 2.05768 2.63708 2.64256 2.64233 2.64503 2.63574 2.04321 2.63134 2.04859 2.61381 2.63711 2.04438 2.61334 2.04701 2.61763 2.04689 2.63410 2.04742 2.63029 2.04812 2.03834 2.04822 2.03986 1.89668 2.12104 1.91072 2.25050 1.79397 1.79638 1.90123 1.87834 1.91303 1.89665 1.93685 1.93646 1.96017 1.86647 1.88262 1.92191 1.92811 1.90256 2.11674 2.08508 2.07958 2.08644 2.16906 2.02764 2.10671 2.09311 2.08337 2.11109 2.09633 2.07576 2.07970 2.04588 2.15759 2.12198 2.09851 2.06269 2.06619 2.12010 2.09689 2.06165 2.12319 2.09833 2.07293 2.08103 2.12922 2.09802 2.08618 2.09899 1.92346 2.14336 2.21636 2.07247 2.06958 2.14113 2.08821 2.08993 2.10504 2.00024 2.12717 2.15575 -0.99948 -3.05282 1.12274 -3.10289 -0.00365 1.54881 -0.56140 -2.60560 -1.54144 2.63154 0.58734 0.00513 -3.13347 3.10031 -0.03830 0.00107 -3.13298 -0.00415 3.13430 0.00188 3.13580 -0.99751 1.08048 -3.10020 1.04421 3.12220 -1.05848 -3.10517 -1.02718 1.07532 0.26730 -2.93899 -1.78901 1.28788 2.36013 -0.84616 1.02554 -2.10566 3.12621 -0.00498 -1.04649 2.10550 3.08268 -0.05861 0.00559 -3.13570 -3.07988 0.06310 -0.00160 3.14138 0.02213 -3.12686 -3.12903 0.00516 3.12852 -0.01645 -0.00300 3.13522 -0.00627 3.13961 3.13502 -0.00229 -0.00154 -3.13912 3.13867 0.00109 3.13089 -0.00722 -0.00344 -3.14155 -0.00073 3.14036 -3.13901 0.00208 -3.13920 0.00307 -0.00183 3.14043 -3.14013 0.00080 -0.00249 3.13844 -0.00061 -3.14022 3.13741 -0.00220 0.00261 -3.14099 -3.13847 0.00111 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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-0.00043 -0.00039 -0.00002 -0.00002 0.00005 0.00005 -0.00006 -0.00000 -0.00002 -0.00002 0.00005 -0.00001 -0.00011 -0.00003 -0.00008 -0.00015 -0.00007 -0.00011 -0.00011 -0.00003 -0.00008 0.00020 0.00015 0.00023 0.00018 0.00020 0.00016 0.00015 0.00021 0.00015 0.00021 0.00014 0.00020 -0.00004 -0.00004 0.00000 0.00000 0.00004 0.00004 -0.00001 -0.00001 0.00004 0.00005 -0.00002 -0.00001 -0.00006 -0.00007 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 2.57114 2.58088 2.70227 1.82534 2.57090 2.74623 2.54420 2.49637 2.50379 2.57368 2.94195 2.89241 2.89971 2.05949 2.05769 2.63709 2.64256 2.64234 2.64504 2.63575 2.04322 2.63135 2.04860 2.61381 2.63712 2.04438 2.61334 2.04701 2.61763 2.04689 2.63410 2.04742 2.63030 2.04812 2.03835 2.04822 2.03987 1.89665 2.12109 1.91071 2.25046 1.79397 1.79638 1.90123 1.87833 1.91302 1.89661 1.93687 1.93650 1.96019 1.86651 1.88260 1.92194 1.92808 1.90252 2.11673 2.08510 2.07958 2.08644 2.16907 2.02763 2.10671 2.09312 2.08336 2.11110 2.09633 2.07575 2.07969 2.04587 2.15760 2.12198 2.09852 2.06268 2.06618 2.12010 2.09689 2.06165 2.12319 2.09834 2.07292 2.08104 2.12922 2.09802 2.08618 2.09899 1.92346 2.14335 2.21636 2.07246 2.06958 2.14114 2.08821 2.08994 2.10504 2.00024 2.12717 2.15575 -1.00002 -3.05331 1.12221 -3.10290 -0.00360 1.54852 -0.56175 -2.60592 -1.54180 2.63112 0.58694 0.00511 -3.13349 3.10036 -0.03825 0.00101 -3.13299 -0.00417 3.13429 0.00193 3.13579 -0.99763 1.08044 -3.10028 1.04406 3.12213 -1.05859 -3.10528 -1.02722 1.07525 0.26749 -2.93885 -1.78879 1.28806 2.36034 -0.84600 1.02568 -2.10545 3.12636 -0.00477 -1.04635 2.10570 3.08263 -0.05865 0.00559 -3.13570 -3.07984 0.06314 -0.00161 3.14138 0.02217 -3.12681 -3.12906 0.00515 3.12846 -0.01652 -0.00300 3.13521 -0.00627 3.13961 3.13502 -0.00229 -0.00153 -3.13912 3.13868 0.00110 3.13091 -0.00721 -0.00343 -3.14155 -0.00072 3.14037 -3.13899 0.00209 -3.13919 0.00307 -0.00183 3.14043 -3.14014 0.00079 -0.00249 3.13844 -0.00061 -3.14022 3.13741 -0.00220 0.00260 -3.14099 -3.13848 0.00111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.001323 0.000281 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.192772e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 21 22 13 20 7 28 5 8 19 22 19 22 8 9 10 23 24 11 12 13 14 15 25 16 26 17 18 27 20 29 20 30 21 31 21 32 33 34 35 1.3606 1.3657 1.43 0.9659 1.3605 1.4532 1.3463 1.321 1.325 1.3619 1.5568 1.5306 1.5345 1.0898 1.0889 1.3955 1.3984 1.3983 1.3997 1.3948 1.0812 1.3924 1.0841 1.3832 1.3955 1.0818 1.3829 1.0832 1.3852 1.0832 1.3939 1.0834 1.3919 1.0838 1.0786 1.0839 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 5 8 4 19 3 3 3 8 8 9 4 4 4 7 7 23 7 7 11 7 7 13 9 9 15 9 9 16 1 1 10 10 10 18 11 11 20 12 12 20 13 13 21 14 14 21 4 4 6 2 2 15 17 17 18 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 28 8 19 19 22 22 8 9 10 9 10 10 7 23 24 23 24 24 11 12 12 13 14 14 15 25 25 16 26 26 10 17 17 18 27 27 20 29 29 20 30 30 21 31 31 21 32 32 6 33 33 15 16 16 18 34 34 6 35 35 108.6715 121.5269 109.4759 128.9441 102.7867 102.9251 108.9327 107.6211 109.6085 108.6699 110.9731 110.9508 112.3097 106.9408 107.8662 110.1176 110.4724 109.0085 121.2804 119.4662 119.1513 119.5444 124.2781 116.175 120.7054 119.9265 119.3681 120.9567 120.1111 118.9322 119.158 117.2202 123.6205 121.5804 120.2356 118.1837 118.3837 121.4729 120.143 118.124 121.6499 120.2256 118.77 119.2341 121.9955 120.2075 119.5293 120.2631 110.2063 122.8052 126.9882 118.7437 118.5783 122.6779 119.6458 119.7444 120.6097 114.6052 121.8778 123.5155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 28 8 19 5 5 5 19 19 19 5 5 8 8 4 4 22 22 19 19 3 3 3 9 9 9 10 10 10 3 3 8 8 10 10 3 3 8 8 9 9 7 7 12 12 7 7 11 11 7 7 14 14 7 7 13 13 9 9 25 25 9 9 26 26 1 1 10 10 10 10 27 27 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 7 5 5 8 8 8 8 8 8 19 19 19 19 22 22 19 19 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 8 9 10 22 22 7 23 24 7 23 24 6 33 6 33 6 35 4 33 5 35 4 23 24 4 23 24 4 23 24 11 12 11 12 11 12 13 14 13 14 13 14 15 25 15 25 16 26 16 26 1 17 1 17 18 27 18 27 20 29 20 29 20 30 20 30 21 31 21 31 21 32 21 32 2 16 2 16 2 15 2 15 18 34 18 34 17 34 17 -57.2657 -174.9135 64.3281 -177.7823 -0.2089 88.7402 -32.1656 -149.2898 -88.3179 150.7763 33.6521 0.2941 -179.5349 177.6345 -2.1945 0.0615 -179.5066 -0.2377 179.5823 0.1079 179.6681 -57.1533 61.9068 -177.6284 59.8289 178.8889 -60.6463 -177.9133 -58.8533 61.6115 15.315 -168.392 -102.5029 73.7901 135.2258 -48.4812 58.759 -120.6455 179.1189 -0.2856 -59.9595 120.636 176.6245 -3.3578 0.32 -179.6623 -176.4642 3.6156 -0.0917 179.9881 1.2679 -179.1559 -179.2804 0.2958 179.2507 -0.9426 -0.172 179.6346 -0.3593 179.8864 179.6231 -0.1312 -0.0883 -179.8585 179.8328 0.0626 179.387 -0.4139 -0.1969 -179.9977 -0.0417 179.9294 -179.8521 0.1189 -179.8627 0.1758 -0.1049 179.9336 -179.916 0.0456 -0.1424 179.8192 -0.035 -179.9211 179.7601 -0.126 0.1495 -179.9654 -179.8214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0395714480 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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.858255 0.000000 2.817641 6.233211 0.000000 5.174816 6.131354 2.828416 0.000000 5.732269 7.089898 3.013493 1.334861 0.000000 6.776897 6.098468 4.469170 2.168954 2.238339 0.000000 2.791728 5.628470 1.402040 2.471514 3.237530 4.362800 0.000000 4.317342 6.231313 2.411624 1.439200 2.417449 3.572024 1.546503 0.000000 2.900119 4.109102 2.364279 2.931942 3.897131 4.245038 1.520924 2.482326 0.000000 2.354799 6.338318 2.400531 3.805948 4.557798 5.817772 1.524672 2.527307 2.499031 0.000000 3.406631 3.607481 2.711737 3.330263 4.017321 4.001592 2.542506 3.420271 1.389767 3.695916 0.000000 3.497665 3.601374 3.653666 3.757624 4.934373 4.963352 2.517650 3.150187 1.392117 2.931877 2.393231 0.000000 1.339573 6.431633 2.947203 4.975762 5.634800 6.852284 2.516654 3.828142 3.055972 1.392258 4.006720 3.427809 0.000000 3.597383 7.293242 3.525462 4.304611 5.086923 6.422715 2.578314 2.870376 3.606400 1.391751 4.912422 3.715133 2.368489 0.000000 4.307034 2.347077 4.095707 4.368848 5.116189 4.547058 3.819436 4.576715 2.415985 4.830871 1.388482 2.769926 5.008247 5.995008 0.000000 4.383405 2.346335 4.777745 4.704477 5.868262 5.418144 3.803890 4.376433 2.420956 4.271361 2.779051 1.385716 4.557057 5.052925 2.412542 0.000000 2.328399 7.413942 4.243659 6.219322 6.879052 8.167491 3.811310 4.962277 4.350624 2.436487 5.330890 4.467818 1.379028 2.769432 6.229961 5.505816 0.000000 4.082380 8.183131 4.669126 5.692562 6.435935 7.810874 3.851466 4.257850 4.758090 2.427377 6.051374 4.692922 2.743106 1.389245 7.059465 5.927170 2.398740 0.000000 5.886233 5.465835 3.811322 1.335755 2.185092 1.310656 3.358478 2.504217 3.218401 4.731533 3.324324 3.795056 5.825008 5.276052 3.980564 4.383702 7.097720 6.652533 0.000000 4.706668 1.342585 4.926637 4.938923 5.922648 5.214852 4.286026 4.943080 2.766520 5.037712 2.382993 2.377197 5.215199 6.029070 1.379046 1.381006 6.284329 6.983847 4.446233 0.000000 3.593838 8.239986 4.959150 6.518464 7.221198 8.587985 4.333896 5.131385 5.061593 2.810734 6.227589 5.013051 2.383037 2.402456 7.162520 6.128536 1.387779 1.384732 7.452815 7.098105 0.000000 6.631111 7.017284 4.001339 2.063073 1.307490 1.347836 4.226728 3.447324 4.512327 5.656883 4.316767 5.481656 6.684291 6.253332 5.154559 6.169263 7.983522 7.626599 2.074148 6.006198 8.395655 0.000000 4.744486 7.310559 2.724446 2.045621 2.539780 4.165890 2.187635 1.090699 3.444980 2.761757 4.370245 4.124138 4.084966 2.757267 5.599887 5.407420 5.066183 4.057423 3.280727 6.011463 5.049456 3.748925 0.000000 4.760639 6.050102 3.355189 2.059392 3.247580 3.915205 2.187963 1.089100 2.717984 2.804241 3.823817 2.873707 4.131895 2.830877 4.766345 4.037238 5.135013 4.145949 2.683048 4.830587 5.136263 4.090674 1.759115 0.000000 3.601048 4.470081 2.373119 3.322885 3.642831 3.868266 2.766241 3.619917 2.153168 4.030377 1.080588 3.382121 4.312218 5.292477 2.126624 3.859397 5.666937 6.456039 3.472185 3.354622 6.614127 3.906843 4.416893 4.274806 0.000000 3.744330 4.467878 4.041611 4.059885 5.290591 5.520488 2.719238 3.147894 2.153894 2.665854 3.382146 1.083438 3.286349 3.070346 3.853211 2.125523 4.104707 3.927387 4.255090 3.352781 4.377458 5.979663 3.966334 2.620136 4.290483 0.000000 4.495809 7.552198 3.830547 3.886687 4.690540 5.991303 2.815993 2.487722 3.886020 2.151839 5.193046 3.968295 3.362625 1.081289 6.274758 5.296987 3.850244 2.123495 4.851049 6.294233 3.368049 5.836671 2.204444 2.269196 5.564566 3.286236 0.000000 3.391549 7.166426 0.964023 3.003328 2.918677 4.762379 1.945623 2.529319 3.210921 2.637472 3.648299 4.417869 3.283282 3.484377 5.036036 5.623210 4.425211 4.578210 4.182382 5.850827 4.967616 4.065893 2.433487 3.550818 3.244047 4.646912 3.692410 0.000000 5.022253 2.594479 4.725497 5.022831 5.577263 4.829208 4.691876 5.427219 3.397879 5.770698 2.151357 3.852172 5.873415 6.985294 1.082261 3.390736 7.098228 8.056627 4.538224 2.142451 8.107699 5.424084 6.417095 5.705919 2.453082 4.935414 7.266838 5.645617 0.000000 5.134907 2.595438 5.749111 5.535296 6.765440 6.224826 4.668028 5.125412 3.403147 4.923443 3.861157 2.151240 5.177365 5.504651 3.391480 1.082115 5.938075 6.227493 5.157170 2.145924 6.426849 7.058786 6.116609 4.600939 4.941459 2.454042 5.719513 6.554327 4.281163 0.000000 2.555489 7.714888 4.918371 7.108578 7.723690 8.974002 4.651757 5.922006 5.022812 3.406448 5.831808 5.136234 2.135404 3.851603 6.618766 6.012724 1.082397 3.388060 7.944629 6.679961 2.157358 8.789544 6.066573 6.132355 6.132882 4.880149 4.932550 5.149502 7.404394 6.417916 0.000000 5.163966 9.005254 5.572079 6.279238 7.016781 8.397162 4.717728 4.851683 5.652206 3.399383 6.984341 5.489958 3.824667 2.141202 7.977506 6.697149 3.382414 1.081618 7.232668 7.831196 2.145305 8.213055 4.518680 4.611824 7.405009 4.617482 2.431183 5.389952 8.996487 6.896514 4.289393 0.000000 5.959936 4.788764 4.326648 2.126384 3.211832 2.139701 3.581946 2.837428 3.105885 4.805991 3.332134 3.283082 5.864642 5.296384 3.715108 3.670586 7.081819 6.615983 1.079056 3.855147 7.405837 3.132679 3.753902 2.627923 3.787830 3.717413 4.887907 4.817098 4.376820 4.311979 7.920070 7.173078 0.000000 4.465464 9.097532 6.003400 7.582350 8.272818 9.661045 5.415446 6.183115 6.105961 3.892526 7.255962 5.975553 3.364203 3.386783 8.139930 7.014455 2.140443 2.147173 8.516515 8.012945 1.081801 9.461455 6.049953 6.143267 7.650067 5.293582 4.261394 5.975008 9.077689 7.217130 2.483801 2.481528 8.443588 0.000000 7.405089 7.834690 4.707879 3.103115 2.088334 2.139619 5.143059 4.432716 5.468824 6.557531 5.134886 6.503679 7.527961 7.168387 5.930091 7.155748 8.823669 8.520490 3.115865 6.882240 9.264756 1.079105 4.602431 5.129700 4.568944 7.033338 6.759470 4.675699 6.049715 8.067109 9.594895 9.101541 4.145628 10.321757 0.000000 C16H13F2N3O 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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3695835 0.2500239 0.1758610 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.877071 0.000000 2.863590 6.268530 0.000000 5.233709 6.139638 2.877834 0.000000 5.841476 7.102103 3.095432 1.360468 0.000000 6.847806 6.056502 4.546293 2.190979 2.257920 0.000000 2.821760 5.659405 1.429980 2.500659 3.307447 4.409051 0.000000 4.358177 6.278027 2.431693 1.453248 2.455696 3.607827 1.556814 0.000000 2.914847 4.130530 2.390129 2.950013 3.945054 4.263954 1.530598 2.508381 0.000000 2.379102 6.395686 2.423255 3.843710 4.639203 5.871115 1.534463 2.547222 2.525252 0.000000 3.391504 3.630854 2.714784 3.369706 4.068713 4.055933 2.551108 3.455604 1.395481 3.709973 0.000000 3.533763 3.626906 3.690555 3.744939 4.955969 4.927963 2.530599 3.168004 1.398382 2.979923 2.409144 0.000000 1.360577 6.476552 2.984176 5.023297 5.734061 6.914208 2.534892 3.855395 3.075996 1.398263 4.008961 3.471411 0.000000 3.626191 7.376433 3.549010 4.345028 5.165820 6.479057 2.594802 2.895302 3.647342 1.399688 4.945480 3.780041 2.375059 0.000000 4.294874 2.365201 4.105844 4.396046 5.147327 4.568318 3.834750 4.616830 2.424975 4.858583 1.394775 2.788957 5.021035 6.045087 0.000000 4.412341 2.365135 4.812574 4.689863 5.877013 5.360835 3.821138 4.402217 2.428496 4.323136 2.794515 1.392446 4.602029 5.127490 2.428938 0.000000 2.342207 7.468114 4.282693 6.273439 6.986667 8.233824 3.835923 4.997539 4.377398 2.451530 5.337115 4.522842 1.383168 2.783495 6.246978 5.564090 0.000000 4.108272 8.271766 4.698731 5.739771 6.525942 7.872142 3.873492 4.289253 4.800249 2.439751 6.082786 4.763678 2.748096 1.395501 7.108845 6.009823 2.408250 0.000000 5.929292 5.445338 3.866591 1.346334 2.210174 1.324952 3.381901 2.526693 3.223522 4.760709 3.372372 3.747801 5.858188 5.310806 4.007692 4.328286 7.134899 6.690125 0.000000 4.707003 1.365725 4.941130 4.932546 5.926930 5.175267 4.293874 4.968367 2.764806 5.070887 2.385732 2.382448 5.237567 6.086459 1.382918 1.385189 6.316321 7.045888 4.416290 0.000000 3.616109 8.316581 4.998333 6.574323 7.327327 8.656215 4.361954 5.169667 5.100193 2.828837 6.249883 5.081092 2.389978 2.416472 7.199402 6.204893 1.393903 1.391889 7.493652 7.150207 0.000000 6.739763 7.000254 4.094944 2.095596 1.321029 1.361938 4.298188 3.493524 4.555596 5.739170 4.375385 5.484325 6.783282 6.334764 5.180990 6.150875 8.089916 7.717933 2.101814 5.990153 8.501212 0.000000 4.775416 7.353631 2.704104 2.054908 2.558541 4.200640 2.185985 1.089832 3.461417 2.781758 4.379181 4.153544 4.110588 2.797706 5.619761 5.442387 5.107667 4.108675 3.307236 6.031588 5.102688 3.783909 0.000000 4.789669 6.127203 3.375685 2.066044 3.275503 3.944828 2.189777 1.088878 2.754345 2.808611 3.881402 2.900626 4.141067 2.837103 4.836227 4.082535 5.150082 4.156855 2.701759 4.884705 5.152483 4.127445 1.773816 0.000000 3.557719 4.503972 2.340200 3.380393 3.712428 3.981799 2.755485 3.642894 2.149856 4.011712 1.081222 3.391474 4.282704 5.290883 2.143269 3.875721 5.638372 6.450187 3.563271 3.365993 6.599280 4.010083 4.399228 4.318798 0.000000 3.794795 4.499569 4.077766 4.028327 5.300697 5.465472 2.724831 3.148014 2.156781 2.720113 3.394904 1.084068 3.342072 3.144195 3.872993 2.138838 4.179506 4.014148 4.184406 3.363741 4.465469 5.968170 3.994780 2.614581 4.292653 0.000000 4.524927 7.644451 3.846101 3.920784 4.752784 6.044001 2.828444 2.508475 3.930078 2.157434 5.235456 4.032304 3.369578 1.081842 6.335782 5.374912 3.864899 2.131637 4.887092 6.359795 3.383121 5.905290 2.248104 2.276774 5.574551 3.351214 0.000000 3.398337 7.208890 0.965928 3.102711 3.070859 4.903494 1.965263 2.566240 3.236667 2.619541 3.665180 4.448822 3.271613 3.466859 5.058956 5.656802 4.411823 4.559635 4.288127 5.871351 4.953798 4.232455 2.425377 3.574372 3.236280 4.671234 3.678033 0.000000 5.006155 2.596760 4.740785 5.069526 5.622782 4.881774 4.715833 5.478228 3.413870 5.799689 2.167122 3.872012 5.884691 7.035848 1.083232 3.402300 7.109571 8.103594 4.594872 2.142509 8.139406 5.471475 6.442471 5.786367 2.490645 4.955986 7.330579 5.678383 0.000000 5.180764 2.597165 5.795096 5.515819 6.768972 6.143029 4.696011 5.158144 3.418016 4.995592 3.877512 2.166796 5.243801 5.605038 3.402458 1.083169 6.024381 6.342530 5.084154 2.145372 6.535712 7.024477 6.168765 4.651915 4.958680 2.485402 5.821907 6.598072 4.282887 0.000000 2.548415 7.745040 4.948572 7.155121 7.826369 9.030472 4.667601 5.950778 5.033027 3.415940 5.816224 5.175773 2.133256 3.866348 6.610353 6.053030 1.083450 3.404035 7.971137 6.690063 2.171917 8.889775 6.101369 6.142537 6.083711 4.943610 4.947970 5.129920 7.387153 6.487412 0.000000 5.192074 9.105770 5.600639 6.325458 7.101704 8.457766 4.740820 4.883417 5.698949 3.413212 7.023136 5.564961 3.831858 2.147786 8.036423 6.788175 3.393546 1.083818 7.271570 7.903497 2.152337 8.300615 4.575675 4.624069 7.406080 4.706330 2.440658 5.372685 9.053329 7.022634 4.309255 0.000000 5.962608 4.764406 4.358453 2.132995 3.236929 2.153758 3.578924 2.853228 3.087053 4.807092 3.368299 3.203807 5.860337 5.310220 3.740308 3.589154 7.080462 6.628693 1.078646 3.816517 7.413141 3.159669 3.782630 2.650334 3.862849 3.611469 4.914205 4.889625 4.433731 4.210435 7.904599 7.192059 0.000000 4.487929 9.177011 6.044860 7.640128 8.382361 9.730456 5.445623 6.223325 6.145780 3.912704 7.278880 6.045300 3.373990 3.402275 8.177440 7.094086 2.148689 2.156034 8.557856 8.067815 1.083871 9.570254 6.107599 6.160557 7.635219 5.384200 4.278288 5.962489 9.108506 7.331925 2.505814 2.489999 8.450291 0.000000 7.530306 7.807000 4.810684 3.136617 2.101543 2.154902 5.222312 4.480696 5.515685 6.650164 5.192985 6.509331 7.642634 7.258415 5.951629 7.135392 8.947410 8.623268 3.143887 6.861057 9.385819 1.079450 4.638690 5.166405 4.675774 7.026528 6.832772 4.858152 6.091435 8.028230 9.714936 9.199266 4.173206 10.447498 0.000000 C16H13F2N3O 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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3681537 0.2448007 0.1732555 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= 583 581 583 583 583 MxSgAt= 35 MxSgA2= 35. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1795.0012655354 35 35 35 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 -0.0389779516 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1798.6298308397 35 35 35 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 -0.0393701545 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1798.2550643217 35 35 35 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 -0.0392950744 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1797.8317595215 35 35 35 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 -0.0392491754 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1798.3130504106 35 35 35 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 -0.0392838164 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1798.1418116381 35 35 35 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 -0.0392699043 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1798.0568809817 35 35 35 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 -0.0392639680 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1797.9575649798 35 35 35 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 -0.0392583756 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1797.9822259206 35 35 35 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 -0.0392626715 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1798.0022278957 35 35 35 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 -0.0392638873 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1798.0353363411 35 35 35 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 -0.0392648298 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1798.0531454295 35 35 35 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 -0.0392657120 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1798.0632389365 35 35 35 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 -0.0392658812 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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= 562 RedAO= T EigKep= 1.08D-06 NBF= 562 NBsUse= 559 1.00D-06 EigRej= 9.71D-07 NBFU= 559 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= 582 582 582 582 582 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1056.58399118282 -1056.76349407856 -0.179502895739 -1056.98253313152 -0.219039052956 -1057.00893144250 -0.026398310978 -1057.01469391499 -0.005762472497 -1057.01527946766 -0.000585552665 -1057.01531702805 -0.000037560388 -1057.01531920237 -0.000002174324 -1057.01531934987 -0.000000147502 -1057.01531937300 -0.000000023133 -1057.01531937473 -0.000000001722 -1057.01531937491 -0.000000000181 -1057.01531937488 0.000000000025 -1057.01531937486 0.000000000021 -1057.01531937 14 1.053488025063e+03 -6.094514252422e+03 2.172563989649e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774175838 LenY= 3773834198 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. -2.51911647e+00 -7.81197891e-01 -1.60538788e+00 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 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009641704 -0.006116498 0.009991592 0.014430919 -0.005224983 -0.004118828 -0.003001778 -0.005418185 0.014682131 0.003148195 0.009808774 -0.006451765 -0.013949576 0.002899220 0.012371311 0.004826421 -0.014367049 -0.002960329 0.003599489 0.004717471 -0.011506300 -0.005171089 0.005601977 -0.005446280 0.001623642 -0.000271277 0.000281510 -0.002204746 -0.000766855 0.001018730 -0.001739856 -0.002554769 0.003872484 -0.001661985 0.003701154 -0.003419905 -0.004992504 0.005553599 -0.005997293 -0.003474631 -0.001517973 -0.004208580 0.002482164 -0.003806957 0.003075240 0.002074044 0.002326604 -0.004172240 0.002488847 0.003262823 0.003354004 -0.002816116 0.001702979 -0.002963043 0.010382238 0.005384332 -0.012501461 -0.009805774 0.003296520 0.002899887 0.000025391 0.005093144 0.000147026 -0.006163582 -0.015245840 0.008171833 0.000286878 -0.000257505 0.001862986 0.001528248 -0.000099870 0.000299748 -0.001730390 0.000936467 0.000441967 -0.000938171 0.000323924 0.000193341 -0.000129056 -0.000323208 -0.000149440 -0.001485867 0.000339718 0.001083898 0.001394546 -0.000598142 -0.000339663 0.001438012 -0.000398030 -0.000517750 0.001039775 -0.000733158 0.000996117 -0.000961796 0.000821816 -0.000977615 0.000056422 0.000673217 0.000602035 0.000010537 0.001593873 0.000054507 -0.000250554 -0.000337313 0.000330144 0.015245840 0.005187188 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1057.01877954735 -1057.01878071273 -0.000001165382 -1057.01878070792 0.000000004813 -1057.01878072918 -0.000000021259 -1057.01878072991 -0.000000000732 -1057.01878073013 -0.000000000221 -1057.01878073026 -0.000000000128 -1057.01878073014 0.000000000115 -1057.01878073 8 1.052856609552e+03 -6.067236470142e+03 2.159338774803e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774175838 LenY= 3773834198 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) PT87865.800S Sat Jul 3 19:10:22 2021 -2.68462977e+00 -8.62071370e-01 -1.62939927e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1057.0187807 5.582E-9 5.208E-6 -3.4011639,-0.0590395,3.4602034,-4.2717166,2.4158512,-6.6516167 C01 [X(C16H13F2N3O1)] -1.416164 2.7117455 -1.1163609 0.000001341 -0.000003605 0.000002527 0.000003912 -0.000003064 -0.000004092 0.000001222 -0.000012053 0.000010068 0.000002115 0.000013450 0.000007016 -0.000006259 -0.000000904 -0.000000972 0.000002668 -0.000011271 -0.000007115 -0.000006581 0.000013341 -0.000008964 0.000005552 -0.000014292 0.000009744 -0.000001777 -0.000001497 -0.000001522 0.000002961 -0.000009663 0.000003150 -0.000004839 -0.000001095 -0.000000605 -0.000001825 0.000001834 0.000000941 0.000005914 -0.000006137 0.000004455 -0.000006660 0.000004217 0.000000587 0.000001591 -0.000004450 -0.000001562 0.000003089 0.000000602 -0.000003607 0.000001157 0.000001273 0.000006206 -0.000003846 -0.000002694 -0.000000413 0.000000795 0.000009197 -0.000018086 0.000001558 -0.000000831 -0.000003319 0.000006705 0.000006488 0.000009631 -0.000005178 0.000004930 0.000002603 -0.000002790 0.000004628 -0.000005990 -0.000000872 0.000005838 -0.000003511 0.000000915 -0.000004334 -0.000000505 0.000000033 0.000002963 -0.000001196 0.000000887 0.000001717 0.000000924 0.000000705 0.000002872 -0.000001831 -0.000002003 -0.000003376 -0.000002202 -0.000003048 0.000003919 -0.000001934 0.000002185 -0.000001599 0.000004926 0.000000257 0.000002718 0.000005055 -0.000000118 0.000000660 -0.000002420 0.000001771 0.000001131 0.000007110 -0.000001535 -0.000000916 -0.000005098 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS24 PAULAPLA Optimization flutriafol CONF57 octanol EM64L-G16RevC.01 99 C1[X(C16H13F2N3O)] 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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization flutriafol CONF57 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 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/flutriafol/octanol/CONF57/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 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 21 22 13 20 7 28 5 8 19 22 19 22 8 9 10 23 24 11 12 13 14 15 25 16 26 17 18 27 20 29 20 30 21 31 21 32 33 34 35 1.3606 1.3657 1.43 0.9659 1.3605 1.4532 1.3463 1.321 1.325 1.3619 1.5568 1.5306 1.5345 1.0898 1.0889 1.3955 1.3984 1.3983 1.3997 1.3948 1.0812 1.3924 1.0841 1.3832 1.3955 1.0818 1.3829 1.0832 1.3852 1.0832 1.3939 1.0834 1.3919 1.0838 1.0786 1.0839 1.0794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 5 5 8 4 19 3 3 3 8 8 9 4 4 4 7 7 23 7 7 11 7 7 13 9 9 15 9 9 16 1 1 10 10 10 18 11 11 20 12 12 20 13 13 21 14 14 21 4 4 6 2 2 15 17 17 18 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 28 8 19 19 22 22 8 9 10 9 10 10 7 23 24 23 24 24 11 12 12 13 14 14 15 25 25 16 26 26 10 17 17 18 27 27 20 29 29 20 30 30 21 31 31 21 32 32 6 33 33 15 16 16 18 34 34 6 35 35 108.6715 121.5269 109.4759 128.9441 102.7867 102.9251 108.9327 107.6211 109.6085 108.6699 110.9731 110.9508 112.3097 106.9408 107.8662 110.1176 110.4724 109.0085 121.2804 119.4662 119.1513 119.5444 124.2781 116.175 120.7054 119.9265 119.3681 120.9567 120.1111 118.9322 119.158 117.2202 123.6205 121.5804 120.2356 118.1837 118.3837 121.4729 120.143 118.124 121.6499 120.2256 118.77 119.2341 121.9955 120.2075 119.5293 120.2631 110.2063 122.8052 126.9882 118.7437 118.5783 122.6779 119.6458 119.7444 120.6097 114.6052 121.8778 123.5155 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 28 28 28 8 19 5 5 5 19 19 19 5 5 8 8 4 4 22 22 19 19 3 3 3 9 9 9 10 10 10 3 3 8 8 10 10 3 3 8 8 9 9 7 7 12 12 7 7 11 11 7 7 14 14 7 7 13 13 9 9 25 25 9 9 26 26 1 1 10 10 10 10 27 27 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 32 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 5 5 8 8 8 8 8 8 19 19 19 19 22 22 19 19 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 8 9 10 22 22 7 23 24 7 23 24 6 33 6 33 6 35 4 33 5 35 4 23 24 4 23 24 4 23 24 11 12 11 12 11 12 13 14 13 14 13 14 15 25 15 25 16 26 16 26 1 17 1 17 18 27 18 27 20 29 20 29 20 30 20 30 21 31 21 31 21 32 21 32 2 16 2 16 2 15 2 15 18 34 18 34 17 34 17 34 -57.2657 -174.9135 64.3281 -177.7823 -0.2089 88.7402 -32.1656 -149.2898 -88.3179 150.7763 33.6521 0.2941 -179.5349 177.6345 -2.1945 0.0615 -179.5066 -0.2377 179.5823 0.1079 179.6681 -57.1533 61.9068 -177.6284 59.8289 178.8889 -60.6463 -177.9133 -58.8533 61.6115 15.315 -168.392 -102.5029 73.7901 135.2258 -48.4812 58.759 -120.6455 179.1189 -0.2856 -59.9595 120.636 176.6245 -3.3578 0.32 -179.6623 -176.4642 3.6156 -0.0917 179.9881 1.2679 -179.1559 -179.2804 0.2958 179.2507 -0.9426 -0.172 179.6346 -0.3593 179.8864 179.6231 -0.1312 -0.0883 -179.8585 179.8328 0.0626 179.387 -0.4139 -0.1969 -179.9977 -0.0417 179.9294 -179.8521 0.1189 -179.8627 0.1758 -0.1049 179.9336 -179.916 0.0456 -0.1424 179.8192 -0.035 -179.9211 179.7601 -0.126 0.1495 -179.9654 -179.8214 0.0638 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00190 0.00207 0.00456 0.00610 0.00728 0.00900 0.01362 0.01602 0.01727 0.01738 0.01751 0.01763 0.02036 0.02115 0.02190 0.02334 0.02373 0.02477 0.02556 0.02656 0.02822 0.02888 0.02954 0.03258 0.03616 0.03657 0.04372 0.05207 0.05797 0.06057 0.07294 0.07928 0.08391 0.08580 0.10401 0.10612 0.10838 0.10875 0.11412 0.11652 0.11655 0.12043 0.12118 0.12375 0.12502 0.16120 0.17316 0.17649 0.17897 0.18014 0.18471 0.18507 0.19089 0.19341 0.20167 0.21387 0.22189 0.22363 0.23405 0.23913 0.25272 0.25418 0.28205 0.29119 0.30003 0.30626 0.33446 0.34127 0.34518 0.34716 0.34932 0.35666 0.35753 0.35796 0.35940 0.36010 0.36195 0.36500 0.36819 0.36882 0.37151 0.37256 0.38228 0.39014 0.40340 0.41162 0.42585 0.43549 0.43810 0.44456 0.46621 0.46886 0.47188 0.47863 0.49787 0.51061 0.51315 0.51873 0.55529 Angle between quadratic step and forces= 76.87 degrees. 1 2 0.00045152 0.00000009 0.00000007 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 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 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 2.57112 2.58085 2.70227 1.82534 2.57091 2.74624 2.54420 2.49638 2.50380 2.57369 2.94195 2.89241 2.89972 2.05948 2.05768 2.63708 2.64256 2.64233 2.64503 2.63574 2.04321 2.63134 2.04859 2.61381 2.63711 2.04438 2.61334 2.04701 2.61763 2.04689 2.63410 2.04742 2.63029 2.04812 2.03834 2.04822 2.03986 1.89668 2.12104 1.91072 2.25050 1.79397 1.79638 1.90123 1.87834 1.91303 1.89665 1.93685 1.93646 1.96017 1.86647 1.88262 1.92191 1.92811 1.90256 2.11674 2.08508 2.07958 2.08644 2.16906 2.02764 2.10671 2.09311 2.08337 2.11109 2.09633 2.07576 2.07970 2.04588 2.15759 2.12198 2.09851 2.06269 2.06619 2.12010 2.09689 2.06165 2.12319 2.09833 2.07293 2.08103 2.12922 2.09802 2.08618 2.09899 1.92346 2.14336 2.21636 2.07247 2.06958 2.14113 2.08821 2.08993 2.10504 2.00024 2.12717 2.15575 -0.99948 -3.05282 1.12274 -3.10289 -0.00365 1.54881 -0.56140 -2.60560 -1.54144 2.63154 0.58734 0.00513 -3.13347 3.10031 -0.03830 0.00107 -3.13298 -0.00415 3.13430 0.00188 3.13580 -0.99751 1.08048 -3.10020 1.04421 3.12220 -1.05848 -3.10517 -1.02718 1.07532 0.26730 -2.93899 -1.78901 1.28788 2.36013 -0.84616 1.02554 -2.10566 3.12621 -0.00498 -1.04649 2.10550 3.08268 -0.05861 0.00559 -3.13570 -3.07988 0.06310 -0.00160 3.14138 0.02213 -3.12686 -3.12903 0.00516 3.12852 -0.01645 -0.00300 3.13522 -0.00627 3.13961 3.13502 -0.00229 -0.00154 -3.13912 3.13867 0.00109 3.13089 -0.00722 -0.00344 -3.14155 -0.00073 3.14036 -3.13901 0.00208 -3.13920 0.00307 -0.00183 3.14043 -3.14013 0.00080 -0.00249 3.13844 -0.00061 -3.14022 3.13741 -0.00220 0.00261 -3.14099 -3.13847 0.00111 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00005 0.00000 0.00001 -0.00003 0.00002 -0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00000 0.00001 0.00003 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00004 0.00000 -0.00004 -0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00006 0.00003 0.00008 0.00004 0.00006 -0.00003 0.00005 -0.00006 -0.00006 -0.00002 0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00004 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00076 -0.00068 -0.00074 -0.00011 0.00006 -0.00040 -0.00053 -0.00047 -0.00060 -0.00073 -0.00067 -0.00006 0.00001 0.00012 0.00019 -0.00004 -0.00002 0.00003 -0.00004 0.00000 -0.00001 -0.00024 -0.00010 -0.00019 -0.00029 -0.00016 -0.00024 -0.00022 -0.00009 -0.00017 0.00032 0.00025 0.00036 0.00029 0.00032 0.00024 0.00020 0.00035 0.00020 0.00035 0.00020 0.00035 -0.00007 -0.00007 0.00000 0.00000 0.00006 0.00005 -0.00001 -0.00002 0.00008 0.00012 -0.00006 -0.00001 -0.00013 -0.00016 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00005 0.00004 0.00001 -0.00000 -0.00001 0.00000 0.00003 0.00003 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00005 0.00000 0.00001 -0.00003 0.00002 -0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00000 0.00001 0.00003 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00004 0.00000 -0.00004 -0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00006 0.00003 0.00008 0.00004 0.00006 -0.00003 0.00005 -0.00006 -0.00006 -0.00002 0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00004 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00076 -0.00068 -0.00074 -0.00011 0.00006 -0.00040 -0.00053 -0.00047 -0.00060 -0.00073 -0.00067 -0.00006 0.00001 0.00012 0.00019 -0.00004 -0.00002 0.00003 -0.00004 0.00000 -0.00001 -0.00024 -0.00010 -0.00019 -0.00029 -0.00016 -0.00024 -0.00022 -0.00009 -0.00017 0.00032 0.00025 0.00036 0.00029 0.00032 0.00024 0.00020 0.00035 0.00020 0.00035 0.00020 0.00035 -0.00007 -0.00007 0.00000 0.00000 0.00006 0.00005 -0.00001 -0.00002 0.00008 0.00012 -0.00006 -0.00001 -0.00013 -0.00016 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00005 0.00004 0.00001 -0.00000 -0.00001 0.00000 0.00003 0.00003 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 2.57111 2.58086 2.70232 1.82534 2.57092 2.74621 2.54422 2.49638 2.50381 2.57371 2.94194 2.89241 2.89969 2.05949 2.05770 2.63709 2.64256 2.64234 2.64505 2.63575 2.04322 2.63136 2.04860 2.61382 2.63711 2.04439 2.61335 2.04701 2.61763 2.04689 2.63410 2.04742 2.63031 2.04812 2.03835 2.04822 2.03987 1.89660 2.12109 1.91072 2.25046 1.79397 1.79637 1.90124 1.87832 1.91300 1.89659 1.93687 1.93653 1.96021 1.86653 1.88259 1.92196 1.92805 1.90250 2.11672 2.08510 2.07958 2.08644 2.16907 2.02764 2.10671 2.09314 2.08334 2.11110 2.09634 2.07575 2.07970 2.04588 2.15758 2.12198 2.09851 2.06270 2.06619 2.12008 2.09691 2.06166 2.12315 2.09837 2.07293 2.08103 2.12921 2.09802 2.08618 2.09899 1.92346 2.14336 2.21636 2.07247 2.06959 2.14112 2.08821 2.08994 2.10504 2.00025 2.12717 2.15574 -1.00024 -3.05350 1.12199 -3.10299 -0.00359 1.54841 -0.56192 -2.60607 -1.54204 2.63082 0.58667 0.00508 -3.13346 3.10043 -0.03811 0.00104 -3.13300 -0.00412 3.13426 0.00189 3.13579 -0.99775 1.08037 -3.10039 1.04392 3.12204 -1.05872 -3.10540 -1.02727 1.07516 0.26762 -2.93874 -1.78866 1.28817 2.36045 -0.84591 1.02573 -2.10532 3.12642 -0.00463 -1.04629 2.10584 3.08261 -0.05868 0.00559 -3.13570 -3.07982 0.06316 -0.00161 3.14137 0.02221 -3.12674 -3.12909 0.00515 3.12838 -0.01662 -0.00299 3.13520 -0.00627 3.13962 3.13502 -0.00228 -0.00153 -3.13912 3.13869 0.00111 3.13094 -0.00718 -0.00343 -3.14155 -0.00073 3.14036 -3.13899 0.00211 -3.13919 0.00307 -0.00183 3.14042 -3.14014 0.00079 -0.00249 3.13844 -0.00061 -3.14023 3.13742 -0.00221 0.00260 -3.14098 -3.13848 0.00112 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.001993 0.000452 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.228618e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1798.0632389365 35 35 35 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 -0.0392658812 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.877071 0.000000 2.863590 6.268530 0.000000 5.233709 6.139638 2.877834 0.000000 5.841476 7.102103 3.095432 1.360468 0.000000 6.847806 6.056502 4.546293 2.190979 2.257920 0.000000 2.821760 5.659405 1.429980 2.500659 3.307447 4.409051 0.000000 4.358177 6.278027 2.431693 1.453248 2.455696 3.607827 1.556814 0.000000 2.914847 4.130530 2.390129 2.950013 3.945054 4.263954 1.530598 2.508381 0.000000 2.379102 6.395686 2.423255 3.843710 4.639203 5.871115 1.534463 2.547222 2.525252 0.000000 3.391504 3.630854 2.714784 3.369706 4.068713 4.055933 2.551108 3.455604 1.395481 3.709973 0.000000 3.533763 3.626906 3.690555 3.744939 4.955969 4.927963 2.530599 3.168004 1.398382 2.979923 2.409144 0.000000 1.360577 6.476552 2.984176 5.023297 5.734061 6.914208 2.534892 3.855395 3.075996 1.398263 4.008961 3.471411 0.000000 3.626191 7.376433 3.549010 4.345028 5.165820 6.479057 2.594802 2.895302 3.647342 1.399688 4.945480 3.780041 2.375059 0.000000 4.294874 2.365201 4.105844 4.396046 5.147327 4.568318 3.834750 4.616830 2.424975 4.858583 1.394775 2.788957 5.021035 6.045087 0.000000 4.412341 2.365135 4.812574 4.689863 5.877013 5.360835 3.821138 4.402217 2.428496 4.323136 2.794515 1.392446 4.602029 5.127490 2.428938 0.000000 2.342207 7.468114 4.282693 6.273439 6.986667 8.233824 3.835923 4.997539 4.377398 2.451530 5.337115 4.522842 1.383168 2.783495 6.246978 5.564090 0.000000 4.108272 8.271766 4.698731 5.739771 6.525942 7.872142 3.873492 4.289253 4.800249 2.439751 6.082786 4.763678 2.748096 1.395501 7.108845 6.009823 2.408250 0.000000 5.929292 5.445338 3.866591 1.346334 2.210174 1.324952 3.381901 2.526693 3.223522 4.760709 3.372372 3.747801 5.858188 5.310806 4.007692 4.328286 7.134899 6.690125 0.000000 4.707003 1.365725 4.941130 4.932546 5.926930 5.175267 4.293874 4.968367 2.764806 5.070887 2.385732 2.382448 5.237567 6.086459 1.382918 1.385189 6.316321 7.045888 4.416290 0.000000 3.616109 8.316581 4.998333 6.574323 7.327327 8.656215 4.361954 5.169667 5.100193 2.828837 6.249883 5.081092 2.389978 2.416472 7.199402 6.204893 1.393903 1.391889 7.493652 7.150207 0.000000 6.739763 7.000254 4.094944 2.095596 1.321029 1.361938 4.298188 3.493524 4.555596 5.739170 4.375385 5.484325 6.783282 6.334764 5.180990 6.150875 8.089916 7.717933 2.101814 5.990153 8.501212 0.000000 4.775416 7.353631 2.704104 2.054908 2.558541 4.200640 2.185985 1.089832 3.461417 2.781758 4.379181 4.153544 4.110588 2.797706 5.619761 5.442387 5.107667 4.108675 3.307236 6.031588 5.102688 3.783909 0.000000 4.789669 6.127203 3.375685 2.066044 3.275503 3.944828 2.189777 1.088878 2.754345 2.808611 3.881402 2.900626 4.141067 2.837103 4.836227 4.082535 5.150082 4.156855 2.701759 4.884705 5.152483 4.127445 1.773816 0.000000 3.557719 4.503972 2.340200 3.380393 3.712428 3.981799 2.755485 3.642894 2.149856 4.011712 1.081222 3.391474 4.282704 5.290883 2.143269 3.875721 5.638372 6.450187 3.563271 3.365993 6.599280 4.010083 4.399228 4.318798 0.000000 3.794795 4.499569 4.077766 4.028327 5.300697 5.465472 2.724831 3.148014 2.156781 2.720113 3.394904 1.084068 3.342072 3.144195 3.872993 2.138838 4.179506 4.014148 4.184406 3.363741 4.465469 5.968170 3.994780 2.614581 4.292653 0.000000 4.524927 7.644451 3.846101 3.920784 4.752784 6.044001 2.828444 2.508475 3.930078 2.157434 5.235456 4.032304 3.369578 1.081842 6.335782 5.374912 3.864899 2.131637 4.887092 6.359795 3.383121 5.905290 2.248104 2.276774 5.574551 3.351214 0.000000 3.398337 7.208890 0.965928 3.102711 3.070859 4.903494 1.965263 2.566240 3.236667 2.619541 3.665180 4.448822 3.271613 3.466859 5.058956 5.656802 4.411823 4.559635 4.288127 5.871351 4.953798 4.232455 2.425377 3.574372 3.236280 4.671234 3.678033 0.000000 5.006155 2.596760 4.740785 5.069526 5.622782 4.881774 4.715833 5.478228 3.413870 5.799689 2.167122 3.872012 5.884691 7.035848 1.083232 3.402300 7.109571 8.103594 4.594872 2.142509 8.139406 5.471475 6.442471 5.786367 2.490645 4.955986 7.330579 5.678383 0.000000 5.180764 2.597165 5.795096 5.515819 6.768972 6.143029 4.696011 5.158144 3.418016 4.995592 3.877512 2.166796 5.243801 5.605038 3.402458 1.083169 6.024381 6.342530 5.084154 2.145372 6.535712 7.024477 6.168765 4.651915 4.958680 2.485402 5.821907 6.598072 4.282887 0.000000 2.548415 7.745040 4.948572 7.155121 7.826369 9.030472 4.667601 5.950778 5.033027 3.415940 5.816224 5.175773 2.133256 3.866348 6.610353 6.053030 1.083450 3.404035 7.971137 6.690063 2.171917 8.889775 6.101369 6.142537 6.083711 4.943610 4.947970 5.129920 7.387153 6.487412 0.000000 5.192074 9.105770 5.600639 6.325458 7.101704 8.457766 4.740820 4.883417 5.698949 3.413212 7.023136 5.564961 3.831858 2.147786 8.036423 6.788175 3.393546 1.083818 7.271570 7.903497 2.152337 8.300615 4.575675 4.624069 7.406080 4.706330 2.440658 5.372685 9.053329 7.022634 4.309255 0.000000 5.962608 4.764406 4.358453 2.132995 3.236929 2.153758 3.578924 2.853228 3.087053 4.807092 3.368299 3.203807 5.860337 5.310220 3.740308 3.589154 7.080462 6.628693 1.078646 3.816517 7.413141 3.159669 3.782630 2.650334 3.862849 3.611469 4.914205 4.889625 4.433731 4.210435 7.904599 7.192059 0.000000 4.487929 9.177011 6.044860 7.640128 8.382361 9.730456 5.445623 6.223325 6.145780 3.912704 7.278880 6.045300 3.373990 3.402275 8.177440 7.094086 2.148689 2.156034 8.557856 8.067815 1.083871 9.570254 6.107599 6.160557 7.635219 5.384200 4.278288 5.962489 9.108506 7.331925 2.505814 2.489999 8.450291 0.000000 7.530306 7.807000 4.810684 3.136617 2.101543 2.154902 5.222312 4.480696 5.515685 6.650164 5.192985 6.509331 7.642634 7.258415 5.951629 7.135392 8.947410 8.623268 3.143887 6.861057 9.385819 1.079450 4.638690 5.166405 4.675774 7.026528 6.832772 4.858152 6.091435 8.028230 9.714936 9.199266 4.173206 10.447498 0.000000 C16H13F2N3O 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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3681537 0.2448007 0.1732555 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= 562 RedAO= T EigKep= 1.08D-06 NBF= 562 NBsUse= 559 1.00D-06 EigRej= 9.71D-07 NBFU= 559 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= 582 582 582 582 582 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1057.01878073024 -1057.01878073 1 1.052856608088e+03 -6.067236470969e+03 2.159338777095e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774175838 LenY= 3773834198 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10823 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 105 IRICut= 262 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 3.75D-14 1.00D-09 XBig12= 2.38D+02 5.46D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 3.75D-14 1.00D-09 XBig12= 5.01D+01 8.69D-01. 105 vectors produced by pass 2 Test12= 3.75D-14 1.00D-09 XBig12= 3.80D-01 4.49D-02. 105 vectors produced by pass 3 Test12= 3.75D-14 1.00D-09 XBig12= 2.08D-03 3.04D-03. 105 vectors produced by pass 4 Test12= 3.75D-14 1.00D-09 XBig12= 5.58D-06 1.91D-04. 104 vectors produced by pass 5 Test12= 3.75D-14 1.00D-09 XBig12= 1.01D-08 6.68D-06. 49 vectors produced by pass 6 Test12= 3.75D-14 1.00D-09 XBig12= 1.50D-11 2.93D-07. 3 vectors produced by pass 7 Test12= 3.75D-14 1.00D-09 XBig12= 1.86D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 681 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.952 13.072 263.908 30.555 -2.147 247.362 344.335 20.257 301.351 37.787 -2.686 300.879 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT76782.600S Sat Jul 3 20:30:29 2021 -2.68462869e+00 -8.62071300e-01 -1.62939835e+00 3.15952179e+02 1.30721123e+01 2.63908280e+02 3.05547483e+01 -2.14743086e+00 2.47361700e+02 -14.5437 -11.4952 -0.0005 -0.0002 0.0006 11.9530 23.1681 40.1222 46.2870 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.6117 40.1187 46.2766 48.8968 67.6640 77.0849 129.5695 155.4822 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3.0011 3.1277 3.3490 4.7115 3.8506 3.3182 4.3775 5.7194 4.1743 4.8443 7.0427 4.4415 3.8769 3.8881 5.4974 3.8326 3.1605 1.3882 5.8222 5.7476 1.2857 1.7408 1.5804 1.4784 2.3710 1.5664 7.0028 1.7562 1.3910 2.3765 1.4205 1.3217 3.5548 2.6931 3.4923 2.3362 3.5853 1.3244 2.2367 1.9909 1.3958 2.3580 1.4116 1.7993 2.2290 2.6979 1.7299 3.1037 2.5673 1.5665 1.3833 3.5681 6.1656 4.2237 2.2687 1.5842 1.7215 3.0740 2.5635 2.2962 1.4014 2.2174 2.5538 3.2782 5.6558 7.1972 6.2447 6.7394 1.0600 1.1078 1.0875 1.0894 1.0919 1.0914 1.0960 1.0952 1.0934 1.0933 1.0961 1.1006 1.0668 0.0021 0.0073 0.0051 0.0086 0.0163 0.0189 0.0457 0.0863 0.1182 0.1483 0.1437 0.1370 0.0884 0.1312 0.4356 0.4440 0.4425 0.5223 0.3190 0.3357 0.4095 0.5996 0.5805 0.5376 0.7457 1.0960 0.8475 1.1526 1.7303 1.1466 1.0586 1.0978 1.7555 1.2352 1.0966 0.4876 2.3258 2.3106 0.5184 0.7433 0.7115 0.6709 1.1276 0.7507 3.6920 0.9449 0.7661 1.3395 0.8163 0.7851 2.1580 1.6800 2.2178 1.5474 2.4742 0.9888 1.6920 1.5296 1.1308 1.9175 1.1633 1.5234 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0.0811917 -0.0442759 -0.1030104 -0.0366146 0.0941581 0.0684094 0.0669225 -0.1185509 0.0653955 0.040969 0.0518653 -0.1231331 0.0638446 0.0670774 0.1406401 -0.0218983 0.0577969 0.0016662 0.103923 0.032631 0.0563303 0.044431 0.1440474 0.1464212 0.0054283 -0.0314304 0.0099612 -0.0861302 -0.0062947 -0.0329345 -0.0072083 0.1445725 0.1194922 -0.025585 0.0651196 -0.0378911 0.0562735 0.0430809 0.0657656 0.0437645 0.1199912 269.9464336|-23.0421787|317.5810246|-2.3920716|-17.6589478|239.6947001 0.000001329 -0.000003595 0.000002516 0.000003893 -0.000003054 -0.000004088 0.000001224 -0.000012056 0.000010069 0.000002079 0.000013452 0.000007041 -0.000006251 -0.000000951 -0.000000967 0.000002649 -0.000011261 -0.000007101 -0.000006579 0.000013348 -0.000008982 0.000005552 -0.000014267 0.000009752 -0.000001801 -0.000001467 -0.000001499 0.000002958 -0.000009657 0.000003139 -0.000004817 -0.000001121 -0.000000612 -0.000001816 0.000001827 0.000000931 0.000005929 -0.000006153 0.000004478 -0.000006651 0.000004189 0.000000588 0.000001585 -0.000004433 -0.000001572 0.000003086 0.000000594 -0.000003590 0.000001160 0.000001262 0.000006211 -0.000003856 -0.000002695 -0.000000423 0.000000823 0.000009146 -0.000018097 0.000001594 -0.000000851 -0.000003322 0.000006710 0.000006496 0.000009637 -0.000005176 0.000004980 0.000002592 -0.000002793 0.000004628 -0.000005990 -0.000000871 0.000005840 -0.000003516 0.000000913 -0.000004333 -0.000000503 0.000000028 0.000002969 -0.000001200 0.000000886 0.000001719 0.000000924 0.000000697 0.000002873 -0.000001826 -0.000002008 -0.000003371 -0.000002205 -0.000003049 0.000003921 -0.000001936 0.000002185 -0.000001597 0.000004926 0.000000254 0.000002722 0.000005052 -0.000000110 0.000000667 -0.000002430 0.000001770 0.000001137 0.000007109 -0.000001528 -0.000000906 -0.000005106 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 3-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C16H13F2N3O)] 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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/flutriafol/octanol/CONF57/opt #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 flutriafol CONF57 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 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 584 A 562 A 562 896 584 78 78 1798.0632389365 35 35 35 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 -0.0392658812 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.877071 0.000000 2.863590 6.268530 0.000000 5.233709 6.139638 2.877834 0.000000 5.841476 7.102103 3.095432 1.360468 0.000000 6.847806 6.056502 4.546293 2.190979 2.257920 0.000000 2.821760 5.659405 1.429980 2.500659 3.307447 4.409051 0.000000 4.358177 6.278027 2.431693 1.453248 2.455696 3.607827 1.556814 0.000000 2.914847 4.130530 2.390129 2.950013 3.945054 4.263954 1.530598 2.508381 0.000000 2.379102 6.395686 2.423255 3.843710 4.639203 5.871115 1.534463 2.547222 2.525252 0.000000 3.391504 3.630854 2.714784 3.369706 4.068713 4.055933 2.551108 3.455604 1.395481 3.709973 0.000000 3.533763 3.626906 3.690555 3.744939 4.955969 4.927963 2.530599 3.168004 1.398382 2.979923 2.409144 0.000000 1.360577 6.476552 2.984176 5.023297 5.734061 6.914208 2.534892 3.855395 3.075996 1.398263 4.008961 3.471411 0.000000 3.626191 7.376433 3.549010 4.345028 5.165820 6.479057 2.594802 2.895302 3.647342 1.399688 4.945480 3.780041 2.375059 0.000000 4.294874 2.365201 4.105844 4.396046 5.147327 4.568318 3.834750 4.616830 2.424975 4.858583 1.394775 2.788957 5.021035 6.045087 0.000000 4.412341 2.365135 4.812574 4.689863 5.877013 5.360835 3.821138 4.402217 2.428496 4.323136 2.794515 1.392446 4.602029 5.127490 2.428938 0.000000 2.342207 7.468114 4.282693 6.273439 6.986667 8.233824 3.835923 4.997539 4.377398 2.451530 5.337115 4.522842 1.383168 2.783495 6.246978 5.564090 0.000000 4.108272 8.271766 4.698731 5.739771 6.525942 7.872142 3.873492 4.289253 4.800249 2.439751 6.082786 4.763678 2.748096 1.395501 7.108845 6.009823 2.408250 0.000000 5.929292 5.445338 3.866591 1.346334 2.210174 1.324952 3.381901 2.526693 3.223522 4.760709 3.372372 3.747801 5.858188 5.310806 4.007692 4.328286 7.134899 6.690125 0.000000 4.707003 1.365725 4.941130 4.932546 5.926930 5.175267 4.293874 4.968367 2.764806 5.070887 2.385732 2.382448 5.237567 6.086459 1.382918 1.385189 6.316321 7.045888 4.416290 0.000000 3.616109 8.316581 4.998333 6.574323 7.327327 8.656215 4.361954 5.169667 5.100193 2.828837 6.249883 5.081092 2.389978 2.416472 7.199402 6.204893 1.393903 1.391889 7.493652 7.150207 0.000000 6.739763 7.000254 4.094944 2.095596 1.321029 1.361938 4.298188 3.493524 4.555596 5.739170 4.375385 5.484325 6.783282 6.334764 5.180990 6.150875 8.089916 7.717933 2.101814 5.990153 8.501212 0.000000 4.775416 7.353631 2.704104 2.054908 2.558541 4.200640 2.185985 1.089832 3.461417 2.781758 4.379181 4.153544 4.110588 2.797706 5.619761 5.442387 5.107667 4.108675 3.307236 6.031588 5.102688 3.783909 0.000000 4.789669 6.127203 3.375685 2.066044 3.275503 3.944828 2.189777 1.088878 2.754345 2.808611 3.881402 2.900626 4.141067 2.837103 4.836227 4.082535 5.150082 4.156855 2.701759 4.884705 5.152483 4.127445 1.773816 0.000000 3.557719 4.503972 2.340200 3.380393 3.712428 3.981799 2.755485 3.642894 2.149856 4.011712 1.081222 3.391474 4.282704 5.290883 2.143269 3.875721 5.638372 6.450187 3.563271 3.365993 6.599280 4.010083 4.399228 4.318798 0.000000 3.794795 4.499569 4.077766 4.028327 5.300697 5.465472 2.724831 3.148014 2.156781 2.720113 3.394904 1.084068 3.342072 3.144195 3.872993 2.138838 4.179506 4.014148 4.184406 3.363741 4.465469 5.968170 3.994780 2.614581 4.292653 0.000000 4.524927 7.644451 3.846101 3.920784 4.752784 6.044001 2.828444 2.508475 3.930078 2.157434 5.235456 4.032304 3.369578 1.081842 6.335782 5.374912 3.864899 2.131637 4.887092 6.359795 3.383121 5.905290 2.248104 2.276774 5.574551 3.351214 0.000000 3.398337 7.208890 0.965928 3.102711 3.070859 4.903494 1.965263 2.566240 3.236667 2.619541 3.665180 4.448822 3.271613 3.466859 5.058956 5.656802 4.411823 4.559635 4.288127 5.871351 4.953798 4.232455 2.425377 3.574372 3.236280 4.671234 3.678033 0.000000 5.006155 2.596760 4.740785 5.069526 5.622782 4.881774 4.715833 5.478228 3.413870 5.799689 2.167122 3.872012 5.884691 7.035848 1.083232 3.402300 7.109571 8.103594 4.594872 2.142509 8.139406 5.471475 6.442471 5.786367 2.490645 4.955986 7.330579 5.678383 0.000000 5.180764 2.597165 5.795096 5.515819 6.768972 6.143029 4.696011 5.158144 3.418016 4.995592 3.877512 2.166796 5.243801 5.605038 3.402458 1.083169 6.024381 6.342530 5.084154 2.145372 6.535712 7.024477 6.168765 4.651915 4.958680 2.485402 5.821907 6.598072 4.282887 0.000000 2.548415 7.745040 4.948572 7.155121 7.826369 9.030472 4.667601 5.950778 5.033027 3.415940 5.816224 5.175773 2.133256 3.866348 6.610353 6.053030 1.083450 3.404035 7.971137 6.690063 2.171917 8.889775 6.101369 6.142537 6.083711 4.943610 4.947970 5.129920 7.387153 6.487412 0.000000 5.192074 9.105770 5.600639 6.325458 7.101704 8.457766 4.740820 4.883417 5.698949 3.413212 7.023136 5.564961 3.831858 2.147786 8.036423 6.788175 3.393546 1.083818 7.271570 7.903497 2.152337 8.300615 4.575675 4.624069 7.406080 4.706330 2.440658 5.372685 9.053329 7.022634 4.309255 0.000000 5.962608 4.764406 4.358453 2.132995 3.236929 2.153758 3.578924 2.853228 3.087053 4.807092 3.368299 3.203807 5.860337 5.310220 3.740308 3.589154 7.080462 6.628693 1.078646 3.816517 7.413141 3.159669 3.782630 2.650334 3.862849 3.611469 4.914205 4.889625 4.433731 4.210435 7.904599 7.192059 0.000000 4.487929 9.177011 6.044860 7.640128 8.382361 9.730456 5.445623 6.223325 6.145780 3.912704 7.278880 6.045300 3.373990 3.402275 8.177440 7.094086 2.148689 2.156034 8.557856 8.067815 1.083871 9.570254 6.107599 6.160557 7.635219 5.384200 4.278288 5.962489 9.108506 7.331925 2.505814 2.489999 8.450291 0.000000 7.530306 7.807000 4.810684 3.136617 2.101543 2.154902 5.222312 4.480696 5.515685 6.650164 5.192985 6.509331 7.642634 7.258415 5.951629 7.135392 8.947410 8.623268 3.143887 6.861057 9.385819 1.079450 4.638690 5.166405 4.675774 7.026528 6.832772 4.858152 6.091435 8.028230 9.714936 9.199266 4.173206 10.447498 0.000000 C16H13F2N3O 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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3681537 0.2448007 0.1732555 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= 562 RedAO= T EigKep= 1.08D-06 NBF= 562 NBsUse= 559 1.00D-06 EigRej= 9.71D-07 NBFU= 559 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= 582 582 582 582 582 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1057.01878073014 -1057.01878073027 -0.000000000135 -1057.01878073 2 1.052856609054e+03 -6.067236470870e+03 2.159338776030e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774175838 LenY= 3773834198 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. PT1103.400S Sat Jul 3 20:31:42 2021 GINC-BELVIS24 PAULAPLA 03-Jul-2021 0 Wavefunction flutriafolCONF57 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1057.0187807 RMSD=5.342e-09 Dipole=-1.4161639,2.7117451,-1.1163606 Quadrupole=-3.4011619,-0.0590397,3.4602017,-4.2717157,2.4158507,-6.6516171 PG=C01 [X(C16H13F2N3O1)] 0 0.7971151891 1.9338686166 1.9810164676 0 4.383953886 -1.5944904656 -1.056291243 0 -1.0911403751 -0.1942982278 1.6561381726 0 -1.7349513949 -1.8394139958 -0.6156522197 0 -2.5359500404 -2.534821758 0.2362182031 0 -1.1972313389 -3.9421777525 -0.9150343332 0 -0.7764257992 0.2638908964 0.3386176368 0 -1.7649937982 -0.3875822435 -0.6723149317 0 0.6420360204 -0.2082700086 0.0103497688 0 -0.8702430787 1.7947008187 0.2896637884 0 1.2698398687 -1.197812197 0.7680016659 0 1.2945846046 0.3046640577 -1.1150615079 0 -0.0699882709 2.5621145905 1.1416067871 0 -1.7279863421 2.5052259548 -0.558014045 0 2.5347869835 -1.6687507788 0.4165438527 0 2.5555544495 -0.1565049003 -1.4840930875 0 -0.0984017158 3.9444554067 1.180065241 0 -1.7783371351 3.8997567368 -0.5448948711 0 -0.9436961081 -2.6963645581 -1.2880848104 0 3.146479587 -1.1366572074 -0.7037996859 0 -0.9656291759 4.6217163811 0.3243782181 0 -2.1765067852 -3.7872645025 0.0187200332 0 -2.7866610531 -0.0820750671 -0.4473806734 0 -1.5211890081 -0.0878808146 -1.6903495224 0 0.7743453351 -1.6071508067 1.6374661111 0 0.8211253116 1.0735812293 -1.7148999871 0 -2.3720841391 1.9771563654 -1.2484209292 0 -2.0118204872 0.0257335021 1.8483659027 0 3.0342704455 -2.4351020803 0.996727856 0 3.0721094214 0.2344394527 -2.3521875858 0 0.5534676646 4.4681374072 1.8690402695 0 -2.4542239664 4.4162237192 -1.2165351902 0 -0.2173989438 -2.3721552114 -2.0166840889 0 -0.9998384281 5.7049284831 0.3404166282 0 -2.6368758809 -4.6115475262 0.5420077943 Gaussian 16 3-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C16H13F2N3O)] 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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/flutriafol/octanol/CONF57/opt #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 flutriafol CONF57 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 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 584 A 562 A 562 896 584 78 78 1798.0632389365 35 35 35 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 -0.0392658812 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.877071 0.000000 2.863590 6.268530 0.000000 5.233709 6.139638 2.877834 0.000000 5.841476 7.102103 3.095432 1.360468 0.000000 6.847806 6.056502 4.546293 2.190979 2.257920 0.000000 2.821760 5.659405 1.429980 2.500659 3.307447 4.409051 0.000000 4.358177 6.278027 2.431693 1.453248 2.455696 3.607827 1.556814 0.000000 2.914847 4.130530 2.390129 2.950013 3.945054 4.263954 1.530598 2.508381 0.000000 2.379102 6.395686 2.423255 3.843710 4.639203 5.871115 1.534463 2.547222 2.525252 0.000000 3.391504 3.630854 2.714784 3.369706 4.068713 4.055933 2.551108 3.455604 1.395481 3.709973 0.000000 3.533763 3.626906 3.690555 3.744939 4.955969 4.927963 2.530599 3.168004 1.398382 2.979923 2.409144 0.000000 1.360577 6.476552 2.984176 5.023297 5.734061 6.914208 2.534892 3.855395 3.075996 1.398263 4.008961 3.471411 0.000000 3.626191 7.376433 3.549010 4.345028 5.165820 6.479057 2.594802 2.895302 3.647342 1.399688 4.945480 3.780041 2.375059 0.000000 4.294874 2.365201 4.105844 4.396046 5.147327 4.568318 3.834750 4.616830 2.424975 4.858583 1.394775 2.788957 5.021035 6.045087 0.000000 4.412341 2.365135 4.812574 4.689863 5.877013 5.360835 3.821138 4.402217 2.428496 4.323136 2.794515 1.392446 4.602029 5.127490 2.428938 0.000000 2.342207 7.468114 4.282693 6.273439 6.986667 8.233824 3.835923 4.997539 4.377398 2.451530 5.337115 4.522842 1.383168 2.783495 6.246978 5.564090 0.000000 4.108272 8.271766 4.698731 5.739771 6.525942 7.872142 3.873492 4.289253 4.800249 2.439751 6.082786 4.763678 2.748096 1.395501 7.108845 6.009823 2.408250 0.000000 5.929292 5.445338 3.866591 1.346334 2.210174 1.324952 3.381901 2.526693 3.223522 4.760709 3.372372 3.747801 5.858188 5.310806 4.007692 4.328286 7.134899 6.690125 0.000000 4.707003 1.365725 4.941130 4.932546 5.926930 5.175267 4.293874 4.968367 2.764806 5.070887 2.385732 2.382448 5.237567 6.086459 1.382918 1.385189 6.316321 7.045888 4.416290 0.000000 3.616109 8.316581 4.998333 6.574323 7.327327 8.656215 4.361954 5.169667 5.100193 2.828837 6.249883 5.081092 2.389978 2.416472 7.199402 6.204893 1.393903 1.391889 7.493652 7.150207 0.000000 6.739763 7.000254 4.094944 2.095596 1.321029 1.361938 4.298188 3.493524 4.555596 5.739170 4.375385 5.484325 6.783282 6.334764 5.180990 6.150875 8.089916 7.717933 2.101814 5.990153 8.501212 0.000000 4.775416 7.353631 2.704104 2.054908 2.558541 4.200640 2.185985 1.089832 3.461417 2.781758 4.379181 4.153544 4.110588 2.797706 5.619761 5.442387 5.107667 4.108675 3.307236 6.031588 5.102688 3.783909 0.000000 4.789669 6.127203 3.375685 2.066044 3.275503 3.944828 2.189777 1.088878 2.754345 2.808611 3.881402 2.900626 4.141067 2.837103 4.836227 4.082535 5.150082 4.156855 2.701759 4.884705 5.152483 4.127445 1.773816 0.000000 3.557719 4.503972 2.340200 3.380393 3.712428 3.981799 2.755485 3.642894 2.149856 4.011712 1.081222 3.391474 4.282704 5.290883 2.143269 3.875721 5.638372 6.450187 3.563271 3.365993 6.599280 4.010083 4.399228 4.318798 0.000000 3.794795 4.499569 4.077766 4.028327 5.300697 5.465472 2.724831 3.148014 2.156781 2.720113 3.394904 1.084068 3.342072 3.144195 3.872993 2.138838 4.179506 4.014148 4.184406 3.363741 4.465469 5.968170 3.994780 2.614581 4.292653 0.000000 4.524927 7.644451 3.846101 3.920784 4.752784 6.044001 2.828444 2.508475 3.930078 2.157434 5.235456 4.032304 3.369578 1.081842 6.335782 5.374912 3.864899 2.131637 4.887092 6.359795 3.383121 5.905290 2.248104 2.276774 5.574551 3.351214 0.000000 3.398337 7.208890 0.965928 3.102711 3.070859 4.903494 1.965263 2.566240 3.236667 2.619541 3.665180 4.448822 3.271613 3.466859 5.058956 5.656802 4.411823 4.559635 4.288127 5.871351 4.953798 4.232455 2.425377 3.574372 3.236280 4.671234 3.678033 0.000000 5.006155 2.596760 4.740785 5.069526 5.622782 4.881774 4.715833 5.478228 3.413870 5.799689 2.167122 3.872012 5.884691 7.035848 1.083232 3.402300 7.109571 8.103594 4.594872 2.142509 8.139406 5.471475 6.442471 5.786367 2.490645 4.955986 7.330579 5.678383 0.000000 5.180764 2.597165 5.795096 5.515819 6.768972 6.143029 4.696011 5.158144 3.418016 4.995592 3.877512 2.166796 5.243801 5.605038 3.402458 1.083169 6.024381 6.342530 5.084154 2.145372 6.535712 7.024477 6.168765 4.651915 4.958680 2.485402 5.821907 6.598072 4.282887 0.000000 2.548415 7.745040 4.948572 7.155121 7.826369 9.030472 4.667601 5.950778 5.033027 3.415940 5.816224 5.175773 2.133256 3.866348 6.610353 6.053030 1.083450 3.404035 7.971137 6.690063 2.171917 8.889775 6.101369 6.142537 6.083711 4.943610 4.947970 5.129920 7.387153 6.487412 0.000000 5.192074 9.105770 5.600639 6.325458 7.101704 8.457766 4.740820 4.883417 5.698949 3.413212 7.023136 5.564961 3.831858 2.147786 8.036423 6.788175 3.393546 1.083818 7.271570 7.903497 2.152337 8.300615 4.575675 4.624069 7.406080 4.706330 2.440658 5.372685 9.053329 7.022634 4.309255 0.000000 5.962608 4.764406 4.358453 2.132995 3.236929 2.153758 3.578924 2.853228 3.087053 4.807092 3.368299 3.203807 5.860337 5.310220 3.740308 3.589154 7.080462 6.628693 1.078646 3.816517 7.413141 3.159669 3.782630 2.650334 3.862849 3.611469 4.914205 4.889625 4.433731 4.210435 7.904599 7.192059 0.000000 4.487929 9.177011 6.044860 7.640128 8.382361 9.730456 5.445623 6.223325 6.145780 3.912704 7.278880 6.045300 3.373990 3.402275 8.177440 7.094086 2.148689 2.156034 8.557856 8.067815 1.083871 9.570254 6.107599 6.160557 7.635219 5.384200 4.278288 5.962489 9.108506 7.331925 2.505814 2.489999 8.450291 0.000000 7.530306 7.807000 4.810684 3.136617 2.101543 2.154902 5.222312 4.480696 5.515685 6.650164 5.192985 6.509331 7.642634 7.258415 5.951629 7.135392 8.947410 8.623268 3.143887 6.861057 9.385819 1.079450 4.638690 5.166405 4.675774 7.026528 6.832772 4.858152 6.091435 8.028230 9.714936 9.199266 4.173206 10.447498 0.000000 C16H13F2N3O 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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3681537 0.2448007 0.1732555 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= 562 RedAO= T EigKep= 1.08D-06 NBF= 562 NBsUse= 559 1.00D-06 EigRej= 9.71D-07 NBFU= 559 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= 582 582 582 582 582 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1057.01878073014 -1057.01878073027 -0.000000000132 -1057.01878073 2 1.052856609054e+03 -6.067236470870e+03 2.159338776030e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774175838 LenY= 3773834198 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.1416 241.14 0.0545 0.000 75 81 -0.19686 76 80 -0.11748 76 82 -0.14086 77 79 -0.17507 77 80 -0.13183 78 79 0.52542 78 80 -0.23855 -1056.82982896 2 Singlet-A 5.2291 237.10 0.0142 0.000 74 81 -0.12767 75 79 -0.11032 75 80 -0.17929 75 81 0.15412 75 82 -0.12001 76 81 -0.14107 76 82 -0.12880 77 79 0.42918 78 80 -0.30635 78 81 -0.16940 78 82 0.18458 3 Singlet-A 5.3730 230.75 0.0246 0.000 77 79 0.32398 78 79 0.41333 78 80 0.41653 78 81 -0.10307 4 Singlet-A 5.6325 220.12 0.0067 0.000 77 79 -0.10863 77 80 0.56934 78 80 -0.24497 78 81 -0.22351 78 82 -0.15247 5 Singlet-A 5.6779 218.36 0.0177 0.000 75 79 0.15932 76 79 -0.20303 77 79 0.20643 77 81 0.12552 78 80 -0.16805 78 81 0.45211 78 82 -0.34525 6 Singlet-A 5.7184 216.82 0.0203 0.000 76 79 0.48750 77 80 0.13698 77 81 0.19889 78 81 0.32728 78 82 0.20909 7 Singlet-A 5.7761 214.65 0.0484 0.000 75 79 0.19588 76 79 -0.30196 76 80 -0.21470 77 80 0.23434 77 81 -0.13275 78 81 0.12908 78 82 0.32153 78 83 -0.30282 8 Singlet-A 5.8318 212.60 0.0449 0.000 75 79 0.47992 76 79 0.27603 77 79 0.15629 77 81 -0.30484 77 82 0.12412 78 83 0.14559 9 Singlet-A 5.8782 210.92 0.0156 0.000 75 80 0.13624 76 82 -0.16356 77 81 0.18046 77 82 0.45856 78 81 -0.10384 78 82 -0.15974 78 83 -0.36730 10 Singlet-A 5.8983 210.20 0.0057 0.000 75 80 -0.10997 76 80 0.51174 77 82 -0.18823 78 83 -0.36473 PT34860S Sat Jul 3 21:08:15 2021 GINC-BELVIS24 PAULAPLA 03-Jul-2021 0 Electronic spectrum flutriafol CONF57 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1057.0187807 RMSD=5.342e-09 PG=C01 [X(C16H13F2N3O1)] 0 0.7971151891 1.9338686166 1.9810164676 0 4.383953886 -1.5944904656 -1.056291243 0 -1.0911403751 -0.1942982278 1.6561381726 0 -1.7349513949 -1.8394139958 -0.6156522197 0 -2.5359500404 -2.534821758 0.2362182031 0 -1.1972313389 -3.9421777525 -0.9150343332 0 -0.7764257992 0.2638908964 0.3386176368 0 -1.7649937982 -0.3875822435 -0.6723149317 0 0.6420360204 -0.2082700086 0.0103497688 0 -0.8702430787 1.7947008187 0.2896637884 0 1.2698398687 -1.197812197 0.7680016659 0 1.2945846046 0.3046640577 -1.1150615079 0 -0.0699882709 2.5621145905 1.1416067871 0 -1.7279863421 2.5052259548 -0.558014045 0 2.5347869835 -1.6687507788 0.4165438527 0 2.5555544495 -0.1565049003 -1.4840930875 0 -0.0984017158 3.9444554067 1.180065241 0 -1.7783371351 3.8997567368 -0.5448948711 0 -0.9436961081 -2.6963645581 -1.2880848104 0 3.146479587 -1.1366572074 -0.7037996859 0 -0.9656291759 4.6217163811 0.3243782181 0 -2.1765067852 -3.7872645025 0.0187200332 0 -2.7866610531 -0.0820750671 -0.4473806734 0 -1.5211890081 -0.0878808146 -1.6903495224 0 0.7743453351 -1.6071508067 1.6374661111 0 0.8211253116 1.0735812293 -1.7148999871 0 -2.3720841391 1.9771563654 -1.2484209292 0 -2.0118204872 0.0257335021 1.8483659027 0 3.0342704455 -2.4351020803 0.996727856 0 3.0721094214 0.2344394527 -2.3521875858 0 0.5534676646 4.4681374072 1.8690402695 0 -2.4542239664 4.4162237192 -1.2165351902 0 -0.2173989438 -2.3721552114 -2.0166840889 0 -0.9998384281 5.7049284831 0.3404166282 0 -2.6368758809 -4.6115475262 0.5420077943 Gaussian 16 3-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C16H13F2N3O)] 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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/flutriafol/octanol/CONF57/opt #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 flutriafol CONF57 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 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 1107 A 975 A 975 1419 1107 78 78 1798.0632389365 35 35 35 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 -0.0392658812 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.877071 0.000000 2.863590 6.268530 0.000000 5.233709 6.139638 2.877834 0.000000 5.841476 7.102103 3.095432 1.360468 0.000000 6.847806 6.056502 4.546293 2.190979 2.257920 0.000000 2.821760 5.659405 1.429980 2.500659 3.307447 4.409051 0.000000 4.358177 6.278027 2.431693 1.453248 2.455696 3.607827 1.556814 0.000000 2.914847 4.130530 2.390129 2.950013 3.945054 4.263954 1.530598 2.508381 0.000000 2.379102 6.395686 2.423255 3.843710 4.639203 5.871115 1.534463 2.547222 2.525252 0.000000 3.391504 3.630854 2.714784 3.369706 4.068713 4.055933 2.551108 3.455604 1.395481 3.709973 0.000000 3.533763 3.626906 3.690555 3.744939 4.955969 4.927963 2.530599 3.168004 1.398382 2.979923 2.409144 0.000000 1.360577 6.476552 2.984176 5.023297 5.734061 6.914208 2.534892 3.855395 3.075996 1.398263 4.008961 3.471411 0.000000 3.626191 7.376433 3.549010 4.345028 5.165820 6.479057 2.594802 2.895302 3.647342 1.399688 4.945480 3.780041 2.375059 0.000000 4.294874 2.365201 4.105844 4.396046 5.147327 4.568318 3.834750 4.616830 2.424975 4.858583 1.394775 2.788957 5.021035 6.045087 0.000000 4.412341 2.365135 4.812574 4.689863 5.877013 5.360835 3.821138 4.402217 2.428496 4.323136 2.794515 1.392446 4.602029 5.127490 2.428938 0.000000 2.342207 7.468114 4.282693 6.273439 6.986667 8.233824 3.835923 4.997539 4.377398 2.451530 5.337115 4.522842 1.383168 2.783495 6.246978 5.564090 0.000000 4.108272 8.271766 4.698731 5.739771 6.525942 7.872142 3.873492 4.289253 4.800249 2.439751 6.082786 4.763678 2.748096 1.395501 7.108845 6.009823 2.408250 0.000000 5.929292 5.445338 3.866591 1.346334 2.210174 1.324952 3.381901 2.526693 3.223522 4.760709 3.372372 3.747801 5.858188 5.310806 4.007692 4.328286 7.134899 6.690125 0.000000 4.707003 1.365725 4.941130 4.932546 5.926930 5.175267 4.293874 4.968367 2.764806 5.070887 2.385732 2.382448 5.237567 6.086459 1.382918 1.385189 6.316321 7.045888 4.416290 0.000000 3.616109 8.316581 4.998333 6.574323 7.327327 8.656215 4.361954 5.169667 5.100193 2.828837 6.249883 5.081092 2.389978 2.416472 7.199402 6.204893 1.393903 1.391889 7.493652 7.150207 0.000000 6.739763 7.000254 4.094944 2.095596 1.321029 1.361938 4.298188 3.493524 4.555596 5.739170 4.375385 5.484325 6.783282 6.334764 5.180990 6.150875 8.089916 7.717933 2.101814 5.990153 8.501212 0.000000 4.775416 7.353631 2.704104 2.054908 2.558541 4.200640 2.185985 1.089832 3.461417 2.781758 4.379181 4.153544 4.110588 2.797706 5.619761 5.442387 5.107667 4.108675 3.307236 6.031588 5.102688 3.783909 0.000000 4.789669 6.127203 3.375685 2.066044 3.275503 3.944828 2.189777 1.088878 2.754345 2.808611 3.881402 2.900626 4.141067 2.837103 4.836227 4.082535 5.150082 4.156855 2.701759 4.884705 5.152483 4.127445 1.773816 0.000000 3.557719 4.503972 2.340200 3.380393 3.712428 3.981799 2.755485 3.642894 2.149856 4.011712 1.081222 3.391474 4.282704 5.290883 2.143269 3.875721 5.638372 6.450187 3.563271 3.365993 6.599280 4.010083 4.399228 4.318798 0.000000 3.794795 4.499569 4.077766 4.028327 5.300697 5.465472 2.724831 3.148014 2.156781 2.720113 3.394904 1.084068 3.342072 3.144195 3.872993 2.138838 4.179506 4.014148 4.184406 3.363741 4.465469 5.968170 3.994780 2.614581 4.292653 0.000000 4.524927 7.644451 3.846101 3.920784 4.752784 6.044001 2.828444 2.508475 3.930078 2.157434 5.235456 4.032304 3.369578 1.081842 6.335782 5.374912 3.864899 2.131637 4.887092 6.359795 3.383121 5.905290 2.248104 2.276774 5.574551 3.351214 0.000000 3.398337 7.208890 0.965928 3.102711 3.070859 4.903494 1.965263 2.566240 3.236667 2.619541 3.665180 4.448822 3.271613 3.466859 5.058956 5.656802 4.411823 4.559635 4.288127 5.871351 4.953798 4.232455 2.425377 3.574372 3.236280 4.671234 3.678033 0.000000 5.006155 2.596760 4.740785 5.069526 5.622782 4.881774 4.715833 5.478228 3.413870 5.799689 2.167122 3.872012 5.884691 7.035848 1.083232 3.402300 7.109571 8.103594 4.594872 2.142509 8.139406 5.471475 6.442471 5.786367 2.490645 4.955986 7.330579 5.678383 0.000000 5.180764 2.597165 5.795096 5.515819 6.768972 6.143029 4.696011 5.158144 3.418016 4.995592 3.877512 2.166796 5.243801 5.605038 3.402458 1.083169 6.024381 6.342530 5.084154 2.145372 6.535712 7.024477 6.168765 4.651915 4.958680 2.485402 5.821907 6.598072 4.282887 0.000000 2.548415 7.745040 4.948572 7.155121 7.826369 9.030472 4.667601 5.950778 5.033027 3.415940 5.816224 5.175773 2.133256 3.866348 6.610353 6.053030 1.083450 3.404035 7.971137 6.690063 2.171917 8.889775 6.101369 6.142537 6.083711 4.943610 4.947970 5.129920 7.387153 6.487412 0.000000 5.192074 9.105770 5.600639 6.325458 7.101704 8.457766 4.740820 4.883417 5.698949 3.413212 7.023136 5.564961 3.831858 2.147786 8.036423 6.788175 3.393546 1.083818 7.271570 7.903497 2.152337 8.300615 4.575675 4.624069 7.406080 4.706330 2.440658 5.372685 9.053329 7.022634 4.309255 0.000000 5.962608 4.764406 4.358453 2.132995 3.236929 2.153758 3.578924 2.853228 3.087053 4.807092 3.368299 3.203807 5.860337 5.310220 3.740308 3.589154 7.080462 6.628693 1.078646 3.816517 7.413141 3.159669 3.782630 2.650334 3.862849 3.611469 4.914205 4.889625 4.433731 4.210435 7.904599 7.192059 0.000000 4.487929 9.177011 6.044860 7.640128 8.382361 9.730456 5.445623 6.223325 6.145780 3.912704 7.278880 6.045300 3.373990 3.402275 8.177440 7.094086 2.148689 2.156034 8.557856 8.067815 1.083871 9.570254 6.107599 6.160557 7.635219 5.384200 4.278288 5.962489 9.108506 7.331925 2.505814 2.489999 8.450291 0.000000 7.530306 7.807000 4.810684 3.136617 2.101543 2.154902 5.222312 4.480696 5.515685 6.650164 5.192985 6.509331 7.642634 7.258415 5.951629 7.135392 8.947410 8.623268 3.143887 6.861057 9.385819 1.079450 4.638690 5.166405 4.675774 7.026528 6.832772 4.858152 6.091435 8.028230 9.714936 9.199266 4.173206 10.447498 0.000000 C16H13F2N3O 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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3681537 0.2448007 0.1732555 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= 975 RedAO= T EigKep= 1.07D-06 NBF= 975 NBsUse= 969 1.00D-06 EigRej= 9.64D-07 NBFU= 969 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= 1096 1096 1096 1096 1096 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1057.02292512007 -1057.08810763232 -0.065182512255 -1057.08813982912 -0.000032196800 -1057.08844568110 -0.000305851980 -1057.08847641965 -0.000030738554 -1057.08848005060 -0.000003630943 -1057.08848042947 -0.000000378878 -1057.08848048880 -0.000000059328 -1057.08848049125 -0.000000002448 -1057.08848049176 -0.000000000507 -1057.08848049167 0.000000000085 -1057.08848049 11 1.052487921052e+03 -6.067305093139e+03 2.159706386540e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772395054 LenY= 3771168498 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. PT31644.700S Sat Jul 3 21:41:18 2021 GINC-BELVIS24 PAULAPLA 03-Jul-2021 0 Single Point flutriafol CONF57 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1057.0884805 RMSD=8.038e-09 Dipole=-1.3281718,2.6311009,-1.0659169 Quadrupole=-3.0515214,-0.4767063,3.5282277,-4.2595451,2.2917737,-6.4183356 PG=C01 [X(C16H13F2N3O1)] 0 0.7971151891 1.9338686166 1.9810164676 0 4.383953886 -1.5944904656 -1.056291243 0 -1.0911403751 -0.1942982278 1.6561381726 0 -1.7349513949 -1.8394139958 -0.6156522197 0 -2.5359500404 -2.534821758 0.2362182031 0 -1.1972313389 -3.9421777525 -0.9150343332 0 -0.7764257992 0.2638908964 0.3386176368 0 -1.7649937982 -0.3875822435 -0.6723149317 0 0.6420360204 -0.2082700086 0.0103497688 0 -0.8702430787 1.7947008187 0.2896637884 0 1.2698398687 -1.197812197 0.7680016659 0 1.2945846046 0.3046640577 -1.1150615079 0 -0.0699882709 2.5621145905 1.1416067871 0 -1.7279863421 2.5052259548 -0.558014045 0 2.5347869835 -1.6687507788 0.4165438527 0 2.5555544495 -0.1565049003 -1.4840930875 0 -0.0984017158 3.9444554067 1.180065241 0 -1.7783371351 3.8997567368 -0.5448948711 0 -0.9436961081 -2.6963645581 -1.2880848104 0 3.146479587 -1.1366572074 -0.7037996859 0 -0.9656291759 4.6217163811 0.3243782181 0 -2.1765067852 -3.7872645025 0.0187200332 0 -2.7866610531 -0.0820750671 -0.4473806734 0 -1.5211890081 -0.0878808146 -1.6903495224 0 0.7743453351 -1.6071508067 1.6374661111 0 0.8211253116 1.0735812293 -1.7148999871 0 -2.3720841391 1.9771563654 -1.2484209292 0 -2.0118204872 0.0257335021 1.8483659027 0 3.0342704455 -2.4351020803 0.996727856 0 3.0721094214 0.2344394527 -2.3521875858 0 0.5534676646 4.4681374072 1.8690402695 0 -2.4542239664 4.4162237192 -1.2165351902 0 -0.2173989438 -2.3721552114 -2.0166840889 0 -0.9998384281 5.7049284831 0.3404166282 0 -2.6368758809 -4.6115475262 0.5420077943