Gaussian 16 GINC-BELVIS25 PAULAPLA Optimization flutriafol CONF54 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-2499856/Gau-27725.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2499856/" chk=/home/paulapla/almacen/ADAMA/censo_results/flutriafol/octanol/CONF54/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 CONF54 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 1.3394 1.3434 1.4065 0.9643 1.3351 1.4405 1.3358 1.3073 1.3115 1.3477 1.5459 1.5197 1.5233 1.0916 1.0878 1.3909 1.3889 1.3923 1.3921 1.3854 1.0836 1.3881 1.0804 1.3791 1.389 1.0813 1.3808 1.0821 1.3788 1.0823 1.3876 1.0824 1.3848 1.0816 1.078 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 35 108.8717 120.8461 109.7787 129.2515 102.7297 102.5877 109.0499 107.841 109.9258 108.0298 111.0237 110.8835 111.5103 108.844 106.5623 110.4402 111.5845 107.7335 119.472 121.627 118.7837 119.4321 123.9678 116.5708 121.2268 120.3856 118.3872 120.8113 120.8679 118.3205 119.048 117.8564 123.0921 121.592 120.4376 117.9702 118.4511 120.8586 120.6903 118.8326 120.5855 120.5819 118.9197 119.8809 121.1994 120.0024 119.601 120.3967 110.0516 123.3683 126.5721 119.0081 119.0981 121.8937 119.8208 119.6465 120.5326 114.8505 121.8012 123.3468 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -66.479 176.4481 55.4508 176.6037 0.2896 -100.3534 137.564 21.6344 75.166 -46.9165 -162.8462 -0.4463 -179.4733 -176.3591 4.6139 -0.0471 179.5236 0.3839 179.372 -0.2101 -179.7733 -65.1862 55.971 175.7736 51.7669 172.924 -67.2734 173.5504 -65.2925 54.5101 -170.1947 13.7922 72.0725 -103.9406 -49.7975 134.1894 60.4011 -117.5603 -178.8512 3.1873 -58.7495 123.289 -175.9887 3.7841 0.1382 179.9111 175.8274 -3.9531 -0.2124 -179.993 1.9946 -178.7037 -179.8956 -0.5939 178.4146 -1.7799 0.3997 -179.7948 0.1079 -179.9666 -179.6694 0.2561 0.0385 179.9776 179.8245 -0.2364 179.8001 -0.2452 0.4906 -179.5547 -0.1181 179.8665 -179.9282 0.0563 179.8382 -0.2911 -0.0874 179.7833 -179.91 0.2194 0.1509 -179.7197 -0.1741 179.923 179.8719 -0.031 -0.0033 179.8987 -179.9877 -0.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1820.0762369485 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= 1.07D-06 NBF= 562 NBsUse= 559 1.00D-06 EigRej= 8.67D-07 NBFU= 559 Berny optimization. local minimum Step number 11 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00304 0.00526 0.00644 0.00880 0.01210 0.01574 0.01655 0.01855 0.02215 0.02219 0.02237 0.02246 0.02256 0.02258 0.02263 0.02271 0.02282 0.02291 0.02302 0.02314 0.02315 0.02337 0.02353 0.02640 0.02645 0.02756 0.03200 0.04813 0.05087 0.05428 0.05989 0.07643 0.08919 0.09797 0.12738 0.15303 0.15610 0.15999 0.16000 0.16000 0.16001 0.16002 0.16013 0.16021 0.16065 0.16112 0.17443 0.19314 0.19930 0.21890 0.22004 0.22515 0.23124 0.23350 0.23523 0.23790 0.24745 0.24986 0.25007 0.25374 0.26432 0.27371 0.29611 0.30988 0.33684 0.34732 0.35105 0.35596 0.35696 0.35719 0.35734 0.35784 0.35818 0.35895 0.36054 0.36149 0.36283 0.37080 0.40893 0.43284 0.43448 0.43799 0.44384 0.46912 0.47585 0.47730 0.47837 0.48241 0.48678 0.48968 0.49257 0.49653 0.51786 0.54557 0.55051 0.56937 0.59052 0.60999 0.63588 -2.81639452e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 2.57096 2.58231 2.71234 1.82567 2.57228 2.74833 2.54270 2.49592 2.50539 2.57342 2.93857 2.88996 2.89435 2.06184 2.05547 2.64133 2.63644 2.64232 2.64514 2.63068 2.04847 2.63553 2.04313 2.61387 2.63658 2.04439 2.61683 2.04684 2.61338 2.04703 2.63407 2.04736 2.63065 2.04807 2.03635 2.04819 2.03982 1.88781 2.11490 1.91056 2.25530 1.79449 1.79680 1.88554 1.88230 1.90925 1.89652 1.94307 1.94522 1.94988 1.89117 1.86228 1.91263 1.94050 1.90589 2.08360 2.11666 2.08086 2.08921 2.16486 2.02902 2.11048 2.09683 2.07586 2.10598 2.09558 2.08163 2.07962 2.04693 2.15662 2.12130 2.09685 2.06503 2.06165 2.12311 2.09843 2.06580 2.12034 2.09704 2.07275 2.08147 2.12896 2.09771 2.08643 2.09905 1.92324 2.14468 2.21527 2.06969 2.07190 2.14159 2.08898 2.08955 2.10466 1.99967 2.12694 2.15656 -1.21746 3.01877 0.90034 3.07950 0.00615 -1.75957 2.41490 0.36464 1.29894 -0.80978 -2.86003 -0.00768 3.13438 -3.07390 0.06816 -0.00278 3.13428 0.00555 -3.13654 -0.00164 -3.13861 -1.10483 0.99134 3.09991 0.93292 3.02909 -1.14552 3.08166 -1.10535 1.00322 -2.94356 0.26757 1.29979 -1.77226 -0.84766 2.36347 1.05719 -2.06931 3.13982 0.01332 -1.02274 2.13394 -3.07719 0.06236 -0.00369 3.13585 3.07610 -0.06734 0.00394 -3.13951 0.02017 -3.12705 -3.13537 0.00060 3.12727 -0.01905 0.00029 3.13716 0.00265 -3.14087 -3.13692 0.00275 -0.00315 3.13990 3.14028 0.00015 3.13514 -0.00289 -0.00092 -3.13895 -0.00085 3.13893 -3.13780 0.00198 3.14084 -0.00190 0.00115 3.14159 -3.14059 0.00215 -0.00044 -3.14088 0.00033 -3.14023 3.13827 -0.00230 0.00052 3.14108 -3.13925 0.00131 0.00001 0.00001 -0.00002 -0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 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0.00013 0.00015 0.00004 0.00013 0.00015 0.00004 -0.00001 -0.00011 -0.00002 -0.00012 -0.00035 0.00001 -0.00019 -0.00008 0.00035 -0.00002 -0.00002 -0.00006 0.00003 0.00005 0.00001 0.00010 0.00002 -0.00002 0.00007 0.00023 0.00030 0.00021 0.00027 0.00029 0.00036 0.00003 0.00000 -0.00002 -0.00005 -0.00006 -0.00010 0.00004 0.00006 -0.00003 -0.00001 -0.00003 -0.00003 0.00003 0.00004 0.00004 -0.00002 0.00007 0.00001 0.00003 0.00005 -0.00000 0.00002 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00007 -0.00006 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00004 0.00000 0.00003 -0.00000 0.00002 0.00000 -0.00002 -0.00003 -0.00005 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00003 2.57096 2.58229 2.71228 1.82567 2.57224 2.74837 2.54270 2.49594 2.50537 2.57340 2.93856 2.88997 2.89439 2.06182 2.05546 2.64133 2.63645 2.64233 2.64510 2.63066 2.04846 2.63552 2.04312 2.61386 2.63659 2.04440 2.61683 2.04684 2.61337 2.04703 2.63407 2.04736 2.63063 2.04807 2.03635 2.04819 2.03982 1.88781 2.11494 1.91054 2.25528 1.79451 1.79680 1.88554 1.88236 1.90926 1.89652 1.94300 1.94523 1.94986 1.89114 1.86229 1.91264 1.94043 1.90599 2.08365 2.11661 2.08086 2.08919 2.16488 2.02902 2.11047 2.09681 2.07590 2.10599 2.09557 2.08163 2.07964 2.04692 2.15662 2.12129 2.09685 2.06503 2.06166 2.12314 2.09838 2.06579 2.12038 2.09702 2.07274 2.08146 2.12898 2.09771 2.08642 2.09905 1.92325 2.14464 2.21530 2.06967 2.07191 2.14160 2.08898 2.08954 2.10466 1.99964 2.12695 2.15659 -1.21773 3.01847 0.89998 3.07971 0.00636 -1.75944 2.41504 0.36468 1.29907 -0.80963 -2.85999 -0.00769 3.13426 -3.07391 0.06805 -0.00313 3.13430 0.00536 -3.13662 -0.00129 -3.13864 -1.10485 0.99127 3.09994 0.93297 3.02910 -1.14542 3.08168 -1.10538 1.00329 -2.94333 0.26787 1.30000 -1.77199 -0.84736 2.36383 1.05722 -2.06931 3.13980 0.01327 -1.02281 2.13384 -3.07715 0.06242 -0.00372 3.13585 3.07607 -0.06737 0.00397 -3.13947 0.02021 -3.12707 -3.13530 0.00061 3.12730 -0.01899 0.00029 3.13718 0.00265 -3.14087 -3.13694 0.00273 -0.00316 3.13993 3.14027 0.00017 3.13507 -0.00295 -0.00093 -3.13896 -0.00085 3.13891 -3.13782 0.00194 3.14085 -0.00187 0.00114 -3.14157 -3.14059 0.00213 -0.00047 -3.14094 0.00034 -3.14024 3.13827 -0.00232 0.00052 3.14109 -3.13923 0.00134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001022 0.000208 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.406417e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 1.3605 1.3665 1.4353 0.9661 1.3612 1.4544 1.3455 1.3208 1.3258 1.3618 1.555 1.5293 1.5316 1.0911 1.0877 1.3977 1.3951 1.3983 1.3997 1.3921 1.084 1.3947 1.0812 1.3832 1.3952 1.0818 1.3848 1.0831 1.3829 1.0832 1.3939 1.0834 1.3921 1.0838 1.0776 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 35 108.1637 121.175 109.4668 129.2193 102.8167 102.9489 108.0338 107.8476 109.3917 108.6626 111.3298 111.4527 111.7198 108.3558 106.701 109.5856 111.1823 109.1997 119.3817 121.2758 119.2243 119.703 124.0374 116.2544 120.9218 120.1398 118.9383 120.6638 120.0677 119.2684 119.1535 117.2806 123.5651 121.5413 120.1406 118.3175 118.1237 121.645 120.2312 118.3617 121.4868 120.1515 118.7597 119.2596 121.9804 120.1898 119.5435 120.2666 110.1933 122.8813 126.9254 118.5845 118.7113 122.7042 119.6896 119.7224 120.588 114.5726 121.8649 123.5619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -69.7553 172.9628 51.5858 176.4422 0.3522 -100.8162 138.3634 20.8923 74.4237 -46.3968 -163.8679 -0.4401 179.5866 -176.1213 3.9054 -0.1592 179.5813 0.3178 -179.7103 -0.0937 -179.8292 -63.3022 56.7994 177.6118 53.4525 173.5541 -65.6335 176.5664 -63.332 57.4804 -168.6533 15.3307 74.4727 -101.5432 -48.5672 135.4168 60.5725 -118.5629 179.8983 0.763 -58.5989 122.2658 -176.3098 3.5728 -0.2114 179.6712 176.2476 -3.8585 0.2255 -179.8806 1.1557 -179.1666 -179.6432 0.0345 179.1794 -1.0913 0.0169 179.7461 0.1516 -179.9586 -179.7324 0.1574 -0.1805 179.9032 179.9247 0.0085 179.6305 -0.1655 -0.0529 -179.8489 -0.0486 179.8474 -179.7826 0.1134 179.957 -0.1086 0.0656 -180.0 -179.9426 0.1232 -0.0252 -179.9595 0.0192 -179.9221 179.8093 -0.132 0.0298 179.9706 -179.8655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0398377696 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 5.808431 0.000000 2.873907 6.230803 0.000000 5.171382 5.908902 2.912926 0.000000 5.879417 5.288144 4.013733 1.335123 0.000000 6.674046 6.342026 4.215728 2.169303 2.237435 0.000000 2.795857 5.625197 1.406483 2.469440 3.349868 4.301079 0.000000 4.320804 6.214421 2.405706 1.440537 2.414533 3.574772 1.545922 0.000000 2.862343 4.107906 2.365862 2.821638 3.152408 4.306433 1.519675 2.480637 0.000000 2.354457 6.359611 2.399785 3.804298 4.615847 5.776338 1.523299 2.529817 2.506041 0.000000 3.481129 3.602099 3.660175 3.541130 3.450797 5.117922 2.514766 3.118847 1.390934 2.968693 0.000000 3.330557 3.606923 2.700415 3.277815 3.501245 4.055848 2.540084 3.439591 1.388888 3.682418 2.392508 0.000000 1.339415 6.427924 2.975533 4.974264 5.737066 6.782988 2.518592 3.831532 3.042693 1.392298 3.447891 3.962632 0.000000 3.597356 7.362286 3.496402 4.304498 5.078487 6.420789 2.574485 2.871132 3.637295 1.392087 3.792692 4.923265 2.368613 0.000000 4.353700 2.347499 4.781222 4.458132 4.027902 5.638764 3.800329 4.347056 2.419106 4.304917 1.385406 2.778114 4.571356 5.135563 0.000000 4.233084 2.346823 4.086630 4.248276 4.068542 4.684807 3.816284 4.583457 2.414695 4.828844 2.769754 1.388081 4.974454 6.025976 2.412395 0.000000 2.328541 7.427097 4.264782 6.218421 6.963294 8.108124 3.812351 4.965238 4.344314 2.436607 4.504013 5.289858 1.379083 2.769423 5.540491 6.202023 0.000000 4.082426 8.262950 4.646486 5.692594 6.428501 7.808296 3.848353 4.258473 4.785735 2.427539 4.777307 6.054288 2.743211 1.388956 6.022543 7.087042 2.398864 0.000000 5.725370 6.491316 3.091965 1.335813 2.184940 1.311528 3.242533 2.508911 3.623153 4.666246 4.591064 3.639746 5.715441 5.279255 5.398164 4.607447 7.007278 6.654892 0.000000 4.654258 1.343450 4.923850 4.732277 4.285374 5.425192 4.282053 4.928649 2.764458 5.055037 2.376724 2.381979 5.206853 6.089717 1.380837 1.378804 6.290298 7.050866 5.380231 0.000000 3.593752 8.292621 4.957982 6.518176 7.258463 8.558057 4.332680 5.133143 5.072949 2.810727 5.077677 6.207877 2.382905 2.402207 6.200204 7.163414 1.387637 1.384840 7.410491 7.139161 0.000000 6.692410 5.580074 4.599963 2.064149 1.307275 1.347711 4.272817 3.447062 3.998218 5.676777 4.463110 3.919034 6.725182 6.245549 4.826445 4.320574 8.016976 7.618864 2.075296 4.741435 8.407880 0.000000 4.775794 7.289639 2.643053 2.069440 3.204389 3.964736 2.181783 1.091612 3.437470 2.823310 4.138451 4.337003 4.143999 2.848352 5.411672 5.565842 5.144783 4.157131 2.763719 5.992939 5.144772 4.084405 0.000000 4.740678 6.161717 3.355251 2.037614 2.471692 4.171312 2.193284 1.087812 2.796643 2.754624 2.920966 3.945258 4.085525 2.749696 4.110230 4.896262 5.069001 4.055483 3.310093 4.939348 5.052008 3.711430 1.760208 0.000000 3.758855 4.469691 4.052367 3.826426 3.781214 5.666872 2.715609 3.095827 2.152572 2.724084 1.083581 3.381084 3.338166 3.177043 2.126245 3.853202 4.179437 4.049437 5.030569 3.353035 4.482553 4.961784 4.001973 2.594281 0.000000 3.509597 4.468561 2.351654 3.386334 3.866585 3.831473 2.765536 3.662187 2.153122 3.998126 3.381493 1.080375 4.245793 5.275613 3.858253 2.125289 5.596324 6.424664 3.364426 3.353063 6.559841 4.057317 4.371682 4.403438 4.289416 0.000000 4.495906 7.643073 3.782913 3.887146 4.626453 6.020956 2.810736 2.486772 3.930301 2.152237 4.056727 5.224818 3.362821 1.081266 5.396140 6.328564 3.850210 2.122990 4.909127 6.375579 3.367694 5.805909 2.293161 2.186679 3.392982 5.570406 0.000000 3.311821 7.174753 0.964295 3.294996 4.534710 4.628818 1.945617 2.616329 3.214003 2.531384 4.412036 3.662993 3.163036 3.353446 5.621425 5.050025 4.280964 4.422343 3.388690 5.857282 4.806989 5.129789 2.442661 3.582085 4.631910 3.268595 3.585372 0.000000 5.119408 2.596151 5.755588 5.257470 4.687423 6.478479 4.664911 5.085938 3.401636 4.968247 2.151323 3.860207 5.208357 5.606761 1.082105 3.391051 5.997253 6.352834 6.287794 2.145447 6.529442 5.530111 6.131492 4.651130 2.455728 4.940294 5.836451 6.549455 0.000000 4.936744 2.594109 4.712177 4.940731 4.750458 4.950520 4.688793 5.442862 3.396684 5.760419 3.852062 2.151058 5.827423 7.005819 3.390835 1.082322 7.053691 8.070401 5.050759 2.142663 8.092029 4.731024 6.372812 5.848692 4.935473 2.451404 7.312762 5.664374 4.280937 0.000000 2.556013 7.706576 4.952190 7.107573 7.829975 8.899436 4.653975 5.925419 5.006549 3.406620 5.157704 5.776253 2.135580 3.851576 6.029250 6.571208 1.082372 3.388081 7.831526 6.666073 2.157111 8.833842 6.141295 6.070611 4.940799 6.048276 4.932499 5.013054 6.459173 7.337521 0.000000 5.164008 9.109002 5.538762 6.279594 6.973929 8.416045 4.713657 4.851245 5.688135 3.399477 5.587019 6.998339 3.824748 2.140835 6.812671 8.020795 3.382562 1.081595 7.270288 7.918102 2.145551 8.189510 4.621609 4.515705 4.749577 7.382222 2.430387 5.233611 7.047166 9.026323 4.289431 0.000000 5.667311 7.233001 2.829804 2.128469 3.212113 2.137016 3.379564 2.849460 4.056688 4.694602 5.191883 4.047802 5.667372 5.312440 6.110728 5.164450 6.919729 6.630657 1.077956 6.073351 7.335385 3.131791 2.771078 3.819012 5.603272 3.537190 5.005746 2.887815 7.050767 5.549256 7.714277 7.254602 0.000000 4.465495 9.155883 6.003038 7.582321 8.305492 9.633751 5.414302 6.184760 6.117143 3.892541 6.042135 7.234605 3.364120 3.386478 7.091335 8.140417 2.140325 2.147170 8.479135 8.057437 1.081824 9.471840 6.149969 6.053978 5.400973 7.591580 4.260906 5.809740 7.329457 9.059903 2.483489 2.481708 8.382325 0.000000 7.524499 5.534198 5.602473 3.104068 2.088120 2.140026 5.221811 4.431148 4.745648 6.596659 5.016124 4.557026 7.606849 7.156642 5.114924 4.657826 8.889926 8.508620 3.117215 4.927204 9.290683 1.079111 5.108372 4.550023 5.540164 4.776684 6.706003 6.180144 5.696895 4.953652 9.682776 9.059604 4.144468 10.344332 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4048419 0.2418848 0.1807053 0 0 0 0 0 0 0 0 0 0 0 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 5.859336 0.000000 2.893886 6.275174 0.000000 5.220897 6.007812 2.910410 0.000000 5.973357 5.403093 4.038993 1.361193 0.000000 6.725485 6.499171 4.206452 2.190840 2.257179 0.000000 2.823644 5.656983 1.435309 2.491406 3.398812 4.339456 0.000000 4.359282 6.270363 2.420771 1.454353 2.453067 3.609546 1.555025 0.000000 2.902880 4.129684 2.396738 2.874567 3.226273 4.383904 1.529299 2.505757 0.000000 2.378966 6.404973 2.421942 3.838441 4.694023 5.821300 1.531625 2.548843 2.529418 0.000000 3.506157 3.627042 3.696181 3.643334 3.594225 5.256244 2.527820 3.170445 1.397731 2.986559 0.000000 3.391889 3.631059 2.720499 3.290000 3.517325 4.090178 2.549613 3.444484 1.395143 3.713820 2.409192 0.000000 1.360493 6.478185 2.997968 5.015176 5.826301 6.831530 2.534429 3.856985 3.073930 1.398253 3.462816 4.013786 0.000000 3.626857 7.405064 3.531792 4.344193 5.160628 6.474123 2.589435 2.895197 3.660114 1.399746 3.807870 4.953452 2.376124 0.000000 4.382970 2.365512 4.818341 4.567531 4.177412 5.799799 3.818021 4.401501 2.427206 4.330702 1.392096 2.794337 4.595187 5.158370 0.000000 4.290899 2.365490 4.111822 4.288711 4.110310 4.759012 3.832625 4.604781 2.424082 4.865230 2.788912 1.394661 5.026861 6.060934 2.428893 0.000000 2.342915 7.479420 4.291679 6.266924 7.065130 8.161830 3.834362 4.998638 4.378832 2.450914 4.520562 5.345603 1.383200 2.784089 5.565182 6.259427 0.000000 4.109045 8.307115 4.684263 5.739013 6.522593 7.866201 3.868407 4.288909 4.812871 2.439088 4.790826 6.093568 2.748897 1.395218 6.043522 7.129456 2.408939 0.000000 5.753699 6.614059 3.070784 1.345539 2.209995 1.325796 3.265372 2.529873 3.683386 4.687014 4.697973 3.665772 5.737759 5.308856 5.520898 4.666779 7.032835 6.686575 0.000000 4.688968 1.366499 4.947010 4.806932 4.381654 5.553613 4.290711 4.960625 2.763185 5.078489 2.381783 2.385381 5.237650 6.111275 1.384768 1.382941 6.324750 7.075579 5.475532 0.000000 3.616474 8.343161 4.994596 6.570507 7.363655 8.618088 4.357935 5.169582 5.107444 2.827494 5.094237 6.260264 2.389864 2.416178 6.224251 7.217782 1.393888 1.392082 7.442231 7.171720 0.000000 6.781952 5.738674 4.616637 2.096413 1.320782 1.361794 4.326980 3.492808 4.086340 5.753444 4.623818 3.951353 6.811598 6.328113 5.007842 4.388491 8.114176 7.711976 2.102702 4.876593 8.509694 0.000000 4.783747 7.341724 2.641341 2.074857 3.239503 3.989385 2.178543 1.091081 3.453213 2.813468 4.176532 4.338373 4.137076 2.851009 5.457097 5.583744 5.144919 4.164833 2.772330 6.019447 5.151840 4.123661 0.000000 4.790642 6.195479 3.373550 2.051209 2.506639 4.208201 2.196256 1.087706 2.802925 2.790016 2.959667 3.930679 4.127100 2.795544 4.148825 4.894882 5.125428 4.111799 3.333313 4.950249 5.114668 3.756918 1.775987 0.000000 3.764900 4.499664 4.082670 3.938745 3.946615 5.813063 2.722066 3.155243 2.156444 2.727525 1.084001 3.394857 3.330217 3.179904 2.138536 3.872879 4.173431 4.047038 5.140883 3.363056 4.478589 5.138771 4.044920 2.659655 0.000000 3.569790 4.503144 2.346043 3.340321 3.822722 3.792830 2.756928 3.631932 2.151012 4.013977 3.392151 1.081177 4.290697 5.290710 3.875498 2.142061 5.647752 6.452598 3.325050 3.365029 6.605322 4.018245 4.338833 4.359262 4.293504 0.000000 4.524216 7.676980 3.817807 3.921217 4.694559 6.073353 2.820151 2.505190 3.943911 2.156485 4.068065 5.240380 3.369794 1.081847 5.414040 6.350011 3.865559 2.132845 4.941432 6.387867 3.383892 5.878702 2.306533 2.223745 3.399685 5.568292 0.000000 3.278783 7.216014 0.966103 3.317579 4.583862 4.648686 1.964180 2.647382 3.236817 2.514346 4.435568 3.684761 3.129481 3.361989 5.649008 5.076629 4.250084 4.424258 3.397350 5.876388 4.793959 5.173180 2.461249 3.615534 4.646280 3.273774 3.613230 0.000000 5.147321 2.597389 5.800830 5.389010 4.865432 6.664375 4.692764 5.159355 3.416775 5.004102 2.166406 3.877306 5.235225 5.641876 1.083141 3.402372 6.024371 6.383593 6.430803 2.145028 6.558647 5.741230 6.197003 4.716151 2.485028 4.958420 5.870186 6.584784 0.000000 5.008692 2.596734 4.746535 4.969397 4.764319 5.004507 4.714187 5.463887 3.413205 5.806219 3.871972 2.167172 5.893487 7.049192 3.402198 1.083242 7.125236 8.122704 5.101046 2.142628 8.158850 4.765264 6.393510 5.843438 4.955876 2.489105 7.340368 5.704442 4.282708 0.000000 2.550020 7.749713 4.965029 7.147665 7.925040 8.940881 4.667524 5.952377 5.031594 3.415684 5.165157 5.825025 2.133528 3.866931 6.044237 6.621545 1.083415 3.404468 7.845009 6.692552 2.171718 8.922406 6.134959 6.121824 4.927442 6.096650 4.948598 4.966451 6.474779 7.403728 0.000000 5.192829 9.150276 5.580892 6.327422 7.067042 8.477342 4.735393 4.882953 5.714463 3.412798 5.599810 7.035223 3.832640 2.147662 6.831893 8.060554 3.394065 1.083793 7.306084 7.940590 2.152527 8.283509 4.637018 4.573228 4.749190 7.407278 2.442820 5.247308 7.077181 9.075023 4.309392 0.000000 5.652599 7.330759 2.783803 2.132138 3.236222 2.153030 3.381906 2.859578 4.092947 4.680843 5.263747 4.062544 5.648053 5.312754 6.198580 5.209052 6.900023 6.628123 1.077589 6.141898 7.325383 3.159239 2.771466 3.833541 5.674117 3.498898 5.019186 2.874125 7.155983 5.595814 7.679555 7.260174 0.000000 4.488342 9.207467 6.041186 7.636818 8.414892 9.695278 5.441612 6.223138 6.153380 3.911344 6.058968 7.290500 3.373754 3.401846 7.115283 8.198221 2.148427 2.155965 8.511449 8.092050 1.083854 9.577654 6.159184 6.120072 5.397309 7.642204 4.279266 5.797295 7.357354 9.130925 2.505169 2.489873 8.371384 0.000000 7.626233 5.720862 5.621016 3.137364 2.101171 2.155212 5.279126 4.478856 4.838074 6.683295 5.191895 4.591907 7.706401 7.249401 5.322286 4.732719 9.003270 8.615317 3.144958 5.085656 9.408655 1.079427 5.150245 4.600003 5.736860 4.740124 6.786234 6.223812 5.942488 4.986753 9.789010 9.167190 4.172898 10.468068 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3929866 0.2390728 0.1770524 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= 583 582 582 582 583 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 1800.5749870105 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 -0.0391240346 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 1805.4723668570 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 -0.0396294428 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 1803.5480826837 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 -0.0395009762 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 1804.2684792702 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 -0.0395003597 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 1804.5615860007 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 -0.0395009619 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 1804.6719747139 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 -0.0395073609 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 1804.6358240212 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 -0.0395031589 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 1804.5277137081 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 -0.0394965853 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 1804.5720258627 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 -0.0394999427 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 1804.5851920000 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 -0.0395009990 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= 1.11D-06 NBF= 562 NBsUse= 559 1.00D-06 EigRej= 9.25D-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 -1056.58339350692 -1056.76312127573 -0.179727768809 -1056.98293166799 -0.219810392258 -1057.00914645208 -0.026214784094 -1057.01478418782 -0.005637735734 -1057.01538135264 -0.000597164819 -1057.01542100927 -0.000039656634 -1057.01542333831 -0.000002329043 -1057.01542348158 -0.000000143263 -1057.01542350104 -0.000000019459 -1057.01542350243 -0.000000001396 -1057.01542350250 -0.000000000071 -1057.01542350263 -0.000000000129 -1057.01542350269 -0.000000000058 -1057.01542350245 0.000000000238 -1057.01542350 15 1.053487092255e+03 -6.112097258403e+03 2.181560557171e+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. -3.08086609e+00 -1.50187268e+00 -6.75752850e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 0.010816931 -0.003637366 0.010026080 0.013948113 -0.006337029 -0.003904388 -0.002619380 -0.002527325 0.015540109 -0.006811064 0.009942713 0.003805701 0.007658478 0.000094401 -0.017247338 0.000197055 -0.012932218 0.008312313 0.002161458 0.001909201 -0.012064273 -0.006055429 0.004658940 -0.004588268 0.001530272 -0.000093174 0.000136417 -0.001957991 -0.000668631 0.001310725 -0.001948873 0.003249348 -0.004398497 -0.001458453 -0.001687985 0.004752026 -0.005730562 0.003872965 -0.006479845 -0.004257008 -0.002386233 -0.003213033 0.001815750 0.001147293 -0.004752032 0.002902178 -0.002833717 0.003859237 0.002844337 0.003957813 0.002146461 -0.003186509 0.000986183 -0.002804484 -0.008802927 0.007263766 0.012181043 -0.009428012 0.004355001 0.002604318 -0.000018712 0.005002725 -0.001189484 0.006866647 -0.016224126 -0.005380141 0.000448432 0.000205118 0.001991447 0.001418728 0.000190280 0.000169783 -0.000817796 0.000262928 0.000151922 -0.001660559 0.000858056 0.000248629 -0.000009138 -0.000584918 -0.000010639 -0.001374873 0.000850456 0.000575536 0.001304965 -0.000612025 -0.000531391 0.001362676 -0.000721970 -0.000336046 0.001149811 -0.000499553 0.001007336 -0.001069553 0.000577498 -0.001047403 0.000503643 0.001155676 -0.000326797 -0.000025873 0.001534707 -0.000292405 0.000303237 -0.000328798 -0.000252618 0.017247338 0.005171172 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1057.01887556027 -1057.01887669689 -0.000001136616 -1057.01887670161 -0.000000004720 -1057.01887670783 -0.000000006225 -1057.01887670859 -0.000000000757 -1057.01887670848 0.000000000110 -1057.01887670852 -0.000000000045 -1057.01887670871 -0.000000000183 -1057.01887671 8 1.052861175271e+03 -6.080644357449e+03 2.166220389773e+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) PT73896.300S Sat Jul 3 18:19:43 2021 -3.18813922e+00 -1.52412981e+00 -7.79529901e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1057.0188767 4.628E-9 8.748E-6 1.4529159,-2.6472307,1.1943148,-6.4043526,1.2019879,-2.3492762 C01 [X(C16H13F2N3O1)] -2.2872944 2.7323906 -0.6302352 0.000008784 -0.000000209 0.000005426 0.000004829 -0.000006552 0.000001373 -0.000009997 0.000004218 -0.000016574 -0.000001934 -0.000013004 -0.000005314 0.000004059 0.000013616 0.000031848 0.000007263 0.000015712 -0.000009448 0.000012831 -0.000013671 0.000024141 -0.000020778 0.000016847 -0.000006215 -0.000000285 0.000008809 -0.000017238 -0.000015828 0.000003579 -0.000013614 0.000009168 -0.000007057 0.000000115 -0.000000321 -0.000008990 0.000004758 -0.000009448 0.000009196 -0.000005093 0.000010744 -0.000003606 0.000003328 -0.000004030 -0.000001268 0.000004211 -0.000002390 -0.000002421 0.000006750 0.000009087 -0.000000614 0.000002594 0.000008874 0.000009630 0.000001917 0.000003749 -0.000011166 -0.000019114 -0.000011856 0.000002194 0.000009885 -0.000000787 -0.000005632 -0.000007412 -0.000025333 -0.000015548 0.000001789 0.000004876 -0.000000137 0.000002486 0.000007134 0.000004091 0.000000512 0.000000404 -0.000000174 0.000004737 -0.000002496 0.000000644 -0.000000886 0.000001320 0.000002498 -0.000002330 -0.000000526 0.000002358 -0.000002166 0.000006563 -0.000006877 0.000004974 -0.000002381 -0.000003888 0.000000830 0.000003501 -0.000001972 0.000001159 0.000006927 0.000001396 -0.000004123 -0.000004232 0.000007369 -0.000001967 0.000005779 0.000000559 -0.000001362 -0.000003268 0.000000070 0.000000023 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-BELVIS25 PAULAPLA Optimization flutriafol CONF54 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 CONF54 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/CONF54/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 1.3605 1.3665 1.4353 0.9661 1.3612 1.4544 1.3455 1.3208 1.3258 1.3618 1.555 1.5293 1.5316 1.0911 1.0877 1.3977 1.3951 1.3983 1.3997 1.3921 1.084 1.3947 1.0812 1.3832 1.3952 1.0818 1.3848 1.0831 1.3829 1.0832 1.3939 1.0834 1.3921 1.0838 1.0776 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 35 108.1637 121.175 109.4668 129.2193 102.8167 102.9489 108.0338 107.8476 109.3917 108.6626 111.3298 111.4527 111.7198 108.3558 106.701 109.5856 111.1823 109.1997 119.3817 121.2758 119.2243 119.703 124.0374 116.2544 120.9218 120.1398 118.9383 120.6638 120.0677 119.2684 119.1535 117.2806 123.5651 121.5413 120.1406 118.3175 118.1237 121.645 120.2312 118.3617 121.4868 120.1515 118.7597 119.2596 121.9804 120.1898 119.5435 120.2666 110.1933 122.8813 126.9254 118.5845 118.7113 122.7042 119.6896 119.7224 120.588 114.5726 121.8649 123.5619 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -69.7553 172.9628 51.5858 176.4422 0.3522 -100.8162 138.3634 20.8923 74.4237 -46.3968 -163.8679 -0.4401 179.5866 -176.1213 3.9054 -0.1592 179.5813 0.3178 -179.7103 -0.0937 -179.8292 -63.3022 56.7994 177.6118 53.4525 173.5541 -65.6335 176.5664 -63.332 57.4804 -168.6533 15.3307 74.4727 -101.5432 -48.5672 135.4168 60.5725 -118.5629 179.8983 0.763 -58.5989 122.2658 -176.3098 3.5728 -0.2114 179.6712 176.2476 -3.8585 0.2255 -179.8806 1.1557 -179.1666 -179.6432 0.0345 179.1794 -1.0913 0.0169 179.7461 0.1516 -179.9586 -179.7324 0.1574 -0.1805 179.9032 179.9247 0.0085 179.6305 -0.1655 -0.0529 -179.8489 -0.0486 179.8474 -179.7826 0.1134 179.957 -0.1086 0.0656 180.0 -179.9426 0.1232 -0.0252 -179.9595 0.0192 -179.9221 179.8093 -0.132 0.0298 179.9706 -179.8655 0.0753 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00322 0.00380 0.00524 0.00659 0.00842 0.00915 0.01418 0.01615 0.01719 0.01736 0.01749 0.01769 0.02021 0.02116 0.02168 0.02364 0.02371 0.02470 0.02566 0.02665 0.02810 0.02909 0.02974 0.03257 0.03616 0.03694 0.04321 0.05289 0.05774 0.05890 0.07311 0.08017 0.08329 0.08429 0.10407 0.10642 0.10833 0.10892 0.11404 0.11665 0.11743 0.12049 0.12127 0.12491 0.12544 0.15593 0.17304 0.17744 0.17933 0.17984 0.18389 0.18483 0.19037 0.19325 0.19898 0.21455 0.22097 0.22223 0.23412 0.23481 0.25219 0.25430 0.28345 0.28917 0.29417 0.30758 0.33249 0.33818 0.34084 0.34534 0.35113 0.35551 0.35738 0.35808 0.35894 0.35944 0.36062 0.36410 0.36817 0.36920 0.37198 0.37484 0.37848 0.38533 0.40468 0.41284 0.42639 0.43514 0.43615 0.44508 0.46638 0.46941 0.47243 0.47443 0.49924 0.51011 0.51368 0.51616 0.55755 Angle between quadratic step and forces= 70.18 degrees. 1 2 0.00026007 0.00000004 0.00000003 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 2.57096 2.58231 2.71234 1.82567 2.57228 2.74833 2.54270 2.49592 2.50539 2.57342 2.93857 2.88996 2.89435 2.06184 2.05547 2.64133 2.63644 2.64232 2.64514 2.63068 2.04847 2.63553 2.04313 2.61387 2.63658 2.04439 2.61683 2.04684 2.61338 2.04703 2.63407 2.04736 2.63065 2.04807 2.03635 2.04819 2.03982 1.88781 2.11490 1.91056 2.25530 1.79449 1.79680 1.88554 1.88230 1.90925 1.89652 1.94307 1.94522 1.94988 1.89117 1.86228 1.91263 1.94050 1.90589 2.08360 2.11666 2.08086 2.08921 2.16486 2.02902 2.11048 2.09683 2.07586 2.10598 2.09558 2.08163 2.07962 2.04693 2.15662 2.12130 2.09685 2.06503 2.06165 2.12311 2.09843 2.06580 2.12034 2.09704 2.07275 2.08147 2.12896 2.09771 2.08643 2.09905 1.92324 2.14468 2.21527 2.06969 2.07190 2.14159 2.08898 2.08955 2.10466 1.99967 2.12694 2.15656 -1.21746 3.01877 0.90034 3.07950 0.00615 -1.75957 2.41490 0.36464 1.29894 -0.80978 -2.86003 -0.00768 3.13438 -3.07390 0.06816 -0.00278 3.13428 0.00555 -3.13654 -0.00164 -3.13861 -1.10483 0.99134 3.09991 0.93292 3.02909 -1.14552 3.08166 -1.10535 1.00322 -2.94356 0.26757 1.29979 -1.77226 -0.84766 2.36347 1.05719 -2.06931 3.13982 0.01332 -1.02274 2.13394 -3.07719 0.06236 -0.00369 3.13585 3.07610 -0.06734 0.00394 -3.13951 0.02017 -3.12705 -3.13537 0.00060 3.12727 -0.01905 0.00029 3.13716 0.00265 -3.14087 -3.13692 0.00275 -0.00315 3.13990 3.14028 0.00015 3.13514 -0.00289 -0.00092 -3.13895 -0.00085 3.13893 -3.13780 0.00198 3.14084 -0.00190 0.00115 3.14159 -3.14059 0.00215 -0.00044 -3.14088 0.00033 -3.14023 3.13827 -0.00230 0.00052 3.14108 -3.13925 0.00131 0.00001 0.00001 -0.00002 -0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00006 -0.00000 -0.00006 0.00004 -0.00002 0.00001 -0.00002 -0.00003 0.00002 0.00000 0.00004 -0.00002 -0.00000 -0.00001 0.00003 0.00002 -0.00003 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00006 -0.00002 -0.00004 0.00003 0.00001 -0.00002 0.00006 0.00000 0.00001 -0.00007 0.00003 -0.00000 -0.00005 0.00003 -0.00002 -0.00004 0.00009 0.00006 -0.00007 0.00000 -0.00002 0.00004 -0.00002 -0.00001 -0.00003 0.00005 0.00001 -0.00001 0.00000 -0.00000 -0.00003 0.00003 -0.00000 0.00002 -0.00001 -0.00000 0.00006 -0.00005 -0.00003 0.00004 -0.00002 -0.00002 -0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00003 -0.00003 0.00000 0.00003 0.00000 -0.00000 0.00000 -0.00003 0.00000 0.00003 -0.00011 -0.00014 -0.00020 0.00022 0.00010 0.00026 0.00032 0.00023 0.00040 0.00046 0.00036 -0.00003 -0.00007 -0.00016 -0.00020 -0.00014 0.00000 -0.00005 -0.00001 0.00013 -0.00002 0.00003 -0.00006 0.00002 0.00009 0.00001 0.00008 0.00008 -0.00000 0.00007 0.00024 0.00033 0.00023 0.00032 0.00029 0.00039 -0.00000 -0.00001 -0.00007 -0.00008 -0.00009 -0.00010 0.00008 0.00010 -0.00001 0.00001 -0.00006 -0.00008 0.00002 0.00001 0.00004 -0.00001 0.00005 0.00000 0.00002 0.00003 0.00001 0.00002 -0.00000 0.00000 -0.00003 -0.00002 -0.00002 0.00003 -0.00000 0.00004 -0.00005 -0.00005 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00005 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00000 -0.00003 -0.00004 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00003 0.00004 0.00003 0.00003 -0.00006 -0.00000 -0.00006 0.00004 -0.00002 0.00001 -0.00002 -0.00003 0.00002 0.00000 0.00004 -0.00002 -0.00000 -0.00001 0.00003 0.00002 -0.00003 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00006 -0.00002 -0.00004 0.00003 0.00001 -0.00002 0.00006 0.00000 0.00001 -0.00007 0.00003 -0.00000 -0.00005 0.00003 -0.00002 -0.00004 0.00009 0.00006 -0.00007 0.00000 -0.00002 0.00004 -0.00002 -0.00001 -0.00003 0.00005 0.00001 -0.00001 0.00000 -0.00000 -0.00003 0.00003 -0.00000 0.00002 -0.00001 -0.00000 0.00006 -0.00005 -0.00003 0.00004 -0.00002 -0.00002 -0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00003 -0.00003 0.00000 0.00003 0.00000 -0.00000 0.00000 -0.00003 0.00000 0.00003 -0.00011 -0.00014 -0.00020 0.00022 0.00010 0.00026 0.00032 0.00023 0.00040 0.00046 0.00036 -0.00003 -0.00007 -0.00016 -0.00020 -0.00014 0.00000 -0.00005 -0.00001 0.00013 -0.00002 0.00003 -0.00006 0.00002 0.00009 0.00001 0.00008 0.00008 -0.00000 0.00007 0.00024 0.00033 0.00023 0.00032 0.00029 0.00039 -0.00000 -0.00001 -0.00007 -0.00008 -0.00009 -0.00010 0.00008 0.00010 -0.00001 0.00001 -0.00006 -0.00008 0.00002 0.00001 0.00004 -0.00001 0.00005 0.00000 0.00002 0.00003 0.00001 0.00002 -0.00000 0.00000 -0.00003 -0.00002 -0.00002 0.00003 -0.00000 0.00004 -0.00005 -0.00005 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00005 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00000 -0.00003 -0.00004 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00003 0.00004 2.57099 2.58234 2.71228 1.82567 2.57222 2.74837 2.54268 2.49593 2.50537 2.57338 2.93859 2.88996 2.89440 2.06183 2.05546 2.64132 2.63646 2.64233 2.64511 2.63067 2.04846 2.63552 2.04312 2.61385 2.63659 2.04440 2.61682 2.04684 2.61337 2.04703 2.63408 2.04736 2.63063 2.04807 2.03636 2.04819 2.03982 1.88782 2.11496 1.91054 2.25527 1.79452 1.79680 1.88552 1.88235 1.90925 1.89653 1.94300 1.94524 1.94988 1.89111 1.86232 1.91261 1.94045 1.90599 2.08366 2.11659 2.08086 2.08919 2.16490 2.02901 2.11047 2.09680 2.07591 2.10599 2.09557 2.08163 2.07962 2.04691 2.15664 2.12129 2.09687 2.06502 2.06165 2.12316 2.09837 2.06578 2.12039 2.09702 2.07273 2.08147 2.12898 2.09772 2.08641 2.09905 1.92325 2.14464 2.21529 2.06966 2.07191 2.14162 2.08898 2.08955 2.10466 1.99964 2.12695 2.15659 -1.21757 3.01864 0.90014 3.07971 0.00625 -1.75931 2.41522 0.36486 1.29934 -0.80931 -2.85967 -0.00771 3.13431 -3.07406 0.06796 -0.00292 3.13429 0.00550 -3.13655 -0.00151 -3.13863 -1.10481 0.99128 3.09993 0.93301 3.02910 -1.14544 3.08174 -1.10536 1.00329 -2.94331 0.26790 1.30002 -1.77194 -0.84736 2.36385 1.05719 -2.06933 3.13975 0.01324 -1.02284 2.13384 -3.07711 0.06246 -0.00370 3.13587 3.07604 -0.06742 0.00396 -3.13950 0.02021 -3.12706 -3.13532 0.00060 3.12729 -0.01901 0.00030 3.13718 0.00264 -3.14087 -3.13695 0.00272 -0.00317 3.13993 3.14027 0.00019 3.13509 -0.00294 -0.00093 -3.13896 -0.00085 3.13890 -3.13782 0.00193 3.14083 -0.00189 0.00113 -3.14159 -3.14057 0.00215 -0.00047 -3.14093 0.00034 -3.14024 3.13827 -0.00231 0.00052 3.14109 -3.13922 0.00135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001063 0.000260 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.295069e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 1.3605 1.3665 1.4353 0.9661 1.3612 1.4544 1.3455 1.3208 1.3258 1.3618 1.555 1.5293 1.5316 1.0911 1.0877 1.3977 1.3951 1.3983 1.3997 1.3921 1.084 1.3947 1.0812 1.3832 1.3952 1.0818 1.3848 1.0831 1.3829 1.0832 1.3939 1.0834 1.3921 1.0838 1.0776 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 35 108.1637 121.175 109.4668 129.2193 102.8167 102.9489 108.0338 107.8476 109.3917 108.6626 111.3298 111.4527 111.7198 108.3558 106.701 109.5856 111.1823 109.1997 119.3817 121.2758 119.2243 119.703 124.0374 116.2544 120.9218 120.1398 118.9383 120.6638 120.0677 119.2684 119.1535 117.2806 123.5651 121.5413 120.1406 118.3175 118.1237 121.645 120.2312 118.3617 121.4868 120.1515 118.7597 119.2596 121.9804 120.1898 119.5435 120.2666 110.1933 122.8813 126.9254 118.5845 118.7113 122.7042 119.6896 119.7224 120.588 114.5726 121.8649 123.5619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -69.7553 172.9628 51.5858 176.4422 0.3522 -100.8162 138.3634 20.8923 74.4237 -46.3968 -163.8679 -0.4401 179.5866 -176.1213 3.9054 -0.1592 179.5813 0.3178 -179.7103 -0.0937 -179.8292 -63.3022 56.7994 177.6118 53.4525 173.5541 -65.6335 176.5664 -63.332 57.4804 -168.6533 15.3307 74.4727 -101.5432 -48.5672 135.4168 60.5725 -118.5629 179.8983 0.763 -58.5989 122.2658 -176.3098 3.5728 -0.2114 179.6712 176.2476 -3.8585 0.2255 -179.8806 1.1557 -179.1666 -179.6432 0.0345 179.1794 -1.0913 0.0169 179.7461 0.1516 -179.9586 -179.7324 0.1574 -0.1805 179.9032 179.9247 0.0085 179.6305 -0.1655 -0.0529 -179.8489 -0.0486 179.8474 -179.7826 0.1134 179.957 -0.1086 0.0656 -180.0 -179.9426 0.1232 -0.0252 -179.9595 0.0192 -179.9221 179.8093 -0.132 0.0298 179.9706 -179.8655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1804.5851920000 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 -0.0395009990 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.859336 0.000000 2.893886 6.275174 0.000000 5.220897 6.007812 2.910410 0.000000 5.973357 5.403093 4.038993 1.361193 0.000000 6.725485 6.499171 4.206452 2.190840 2.257179 0.000000 2.823644 5.656983 1.435309 2.491406 3.398812 4.339456 0.000000 4.359282 6.270363 2.420771 1.454353 2.453067 3.609546 1.555025 0.000000 2.902880 4.129684 2.396738 2.874567 3.226273 4.383904 1.529299 2.505757 0.000000 2.378966 6.404973 2.421942 3.838441 4.694023 5.821300 1.531625 2.548843 2.529418 0.000000 3.506157 3.627042 3.696181 3.643334 3.594225 5.256244 2.527820 3.170445 1.397731 2.986559 0.000000 3.391889 3.631059 2.720499 3.290000 3.517325 4.090178 2.549613 3.444484 1.395143 3.713820 2.409192 0.000000 1.360493 6.478185 2.997968 5.015176 5.826301 6.831530 2.534429 3.856985 3.073930 1.398253 3.462816 4.013786 0.000000 3.626857 7.405064 3.531792 4.344193 5.160628 6.474123 2.589435 2.895197 3.660114 1.399746 3.807870 4.953452 2.376124 0.000000 4.382970 2.365512 4.818341 4.567531 4.177412 5.799799 3.818021 4.401501 2.427206 4.330702 1.392096 2.794337 4.595187 5.158370 0.000000 4.290899 2.365490 4.111822 4.288711 4.110310 4.759012 3.832625 4.604781 2.424082 4.865230 2.788912 1.394661 5.026861 6.060934 2.428893 0.000000 2.342915 7.479420 4.291679 6.266924 7.065130 8.161830 3.834362 4.998638 4.378832 2.450914 4.520562 5.345603 1.383200 2.784089 5.565182 6.259427 0.000000 4.109045 8.307115 4.684263 5.739013 6.522593 7.866201 3.868407 4.288909 4.812871 2.439088 4.790826 6.093568 2.748897 1.395218 6.043522 7.129456 2.408939 0.000000 5.753699 6.614059 3.070784 1.345539 2.209995 1.325796 3.265372 2.529873 3.683386 4.687014 4.697973 3.665772 5.737759 5.308856 5.520898 4.666779 7.032835 6.686575 0.000000 4.688968 1.366499 4.947010 4.806932 4.381654 5.553613 4.290711 4.960625 2.763185 5.078489 2.381783 2.385381 5.237650 6.111275 1.384768 1.382941 6.324750 7.075579 5.475532 0.000000 3.616474 8.343161 4.994596 6.570507 7.363655 8.618088 4.357935 5.169582 5.107444 2.827494 5.094237 6.260264 2.389864 2.416178 6.224251 7.217782 1.393888 1.392082 7.442231 7.171720 0.000000 6.781952 5.738674 4.616637 2.096413 1.320782 1.361794 4.326980 3.492808 4.086340 5.753444 4.623818 3.951353 6.811598 6.328113 5.007842 4.388491 8.114176 7.711976 2.102702 4.876593 8.509694 0.000000 4.783747 7.341724 2.641341 2.074857 3.239503 3.989385 2.178543 1.091081 3.453213 2.813468 4.176532 4.338373 4.137076 2.851009 5.457097 5.583744 5.144919 4.164833 2.772330 6.019447 5.151840 4.123661 0.000000 4.790642 6.195479 3.373550 2.051209 2.506639 4.208201 2.196256 1.087706 2.802925 2.790016 2.959667 3.930679 4.127100 2.795544 4.148825 4.894882 5.125428 4.111799 3.333313 4.950249 5.114668 3.756918 1.775987 0.000000 3.764900 4.499664 4.082670 3.938745 3.946615 5.813063 2.722066 3.155243 2.156444 2.727525 1.084001 3.394857 3.330217 3.179904 2.138536 3.872879 4.173431 4.047038 5.140883 3.363056 4.478589 5.138771 4.044920 2.659655 0.000000 3.569790 4.503144 2.346043 3.340321 3.822722 3.792830 2.756928 3.631932 2.151012 4.013977 3.392151 1.081177 4.290697 5.290710 3.875498 2.142061 5.647752 6.452598 3.325050 3.365029 6.605322 4.018245 4.338833 4.359262 4.293504 0.000000 4.524216 7.676980 3.817807 3.921217 4.694559 6.073353 2.820151 2.505190 3.943911 2.156485 4.068065 5.240380 3.369794 1.081847 5.414040 6.350011 3.865559 2.132845 4.941432 6.387867 3.383892 5.878702 2.306533 2.223745 3.399685 5.568292 0.000000 3.278783 7.216014 0.966103 3.317579 4.583862 4.648686 1.964180 2.647382 3.236817 2.514346 4.435568 3.684761 3.129481 3.361989 5.649008 5.076629 4.250084 4.424258 3.397350 5.876388 4.793959 5.173180 2.461249 3.615534 4.646280 3.273774 3.613230 0.000000 5.147321 2.597389 5.800830 5.389010 4.865432 6.664375 4.692764 5.159355 3.416775 5.004102 2.166406 3.877306 5.235225 5.641876 1.083141 3.402372 6.024371 6.383593 6.430803 2.145028 6.558647 5.741230 6.197003 4.716151 2.485028 4.958420 5.870186 6.584784 0.000000 5.008692 2.596734 4.746535 4.969397 4.764319 5.004507 4.714187 5.463887 3.413205 5.806219 3.871972 2.167172 5.893487 7.049192 3.402198 1.083242 7.125236 8.122704 5.101046 2.142628 8.158850 4.765264 6.393510 5.843438 4.955876 2.489105 7.340368 5.704442 4.282708 0.000000 2.550020 7.749713 4.965029 7.147665 7.925040 8.940881 4.667524 5.952377 5.031594 3.415684 5.165157 5.825025 2.133528 3.866931 6.044237 6.621545 1.083415 3.404468 7.845009 6.692552 2.171718 8.922406 6.134959 6.121824 4.927442 6.096650 4.948598 4.966451 6.474779 7.403728 0.000000 5.192829 9.150276 5.580892 6.327422 7.067042 8.477342 4.735393 4.882953 5.714463 3.412798 5.599810 7.035223 3.832640 2.147662 6.831893 8.060554 3.394065 1.083793 7.306084 7.940590 2.152527 8.283509 4.637018 4.573228 4.749190 7.407278 2.442820 5.247308 7.077181 9.075023 4.309392 0.000000 5.652599 7.330759 2.783803 2.132138 3.236222 2.153030 3.381906 2.859578 4.092947 4.680843 5.263747 4.062544 5.648053 5.312754 6.198580 5.209052 6.900023 6.628123 1.077589 6.141898 7.325383 3.159239 2.771466 3.833541 5.674117 3.498898 5.019186 2.874125 7.155983 5.595814 7.679555 7.260174 0.000000 4.488342 9.207467 6.041186 7.636818 8.414892 9.695278 5.441612 6.223138 6.153380 3.911344 6.058968 7.290500 3.373754 3.401846 7.115283 8.198221 2.148427 2.155965 8.511449 8.092050 1.083854 9.577654 6.159184 6.120072 5.397309 7.642204 4.279266 5.797295 7.357354 9.130925 2.505169 2.489873 8.371384 0.000000 7.626233 5.720862 5.621016 3.137364 2.101171 2.155212 5.279126 4.478856 4.838074 6.683295 5.191895 4.591907 7.706401 7.249401 5.322286 4.732719 9.003270 8.615317 3.144958 5.085656 9.408655 1.079427 5.150245 4.600003 5.736860 4.740124 6.786234 6.223812 5.942488 4.986753 9.789010 9.167190 4.172898 10.468068 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3929866 0.2390728 0.1770524 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= 1.11D-06 NBF= 562 NBsUse= 559 1.00D-06 EigRej= 9.25D-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 -1057.01887670868 -1057.01887671 1 1.052861175483e+03 -6.080644356326e+03 2.166220388437e+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= 840000000 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 4.63D+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= 4.34D+01 8.01D-01. 105 vectors produced by pass 2 Test12= 3.75D-14 1.00D-09 XBig12= 3.25D-01 3.52D-02. 105 vectors produced by pass 3 Test12= 3.75D-14 1.00D-09 XBig12= 1.76D-03 3.14D-03. 105 vectors produced by pass 4 Test12= 3.75D-14 1.00D-09 XBig12= 4.47D-06 1.30D-04. 103 vectors produced by pass 5 Test12= 3.75D-14 1.00D-09 XBig12= 8.51D-09 7.40D-06. 47 vectors produced by pass 6 Test12= 3.75D-14 1.00D-09 XBig12= 1.23D-11 2.11D-07. 3 vectors produced by pass 7 Test12= 3.75D-14 1.00D-09 XBig12= 1.73D-14 8.42D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 678 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.456 13.599 253.671 28.854 -1.986 253.335 345.733 19.333 289.721 37.892 -2.865 310.478 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT78347.100S Sat Jul 3 19:41:27 2021 -3.18813919e+00 -1.52412936e+00 -7.79530502e-01 3.18455527e+02 1.35991070e+01 2.53670952e+02 2.88539132e+01 -1.98627715e+00 2.53334531e+02 -8.4195 -0.0003 0.0003 0.0007 12.3167 15.0120 34.8449 44.6490 49.2776 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 34.8318 44.3732 49.2719 55.7451 64.4374 75.3954 127.8195 159.0560 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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/CONF54/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 CONF54 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 1804.5851920000 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 -0.0395009990 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.859336 0.000000 2.893886 6.275174 0.000000 5.220897 6.007812 2.910410 0.000000 5.973357 5.403093 4.038993 1.361193 0.000000 6.725485 6.499171 4.206452 2.190840 2.257179 0.000000 2.823644 5.656983 1.435309 2.491406 3.398812 4.339456 0.000000 4.359282 6.270363 2.420771 1.454353 2.453067 3.609546 1.555025 0.000000 2.902880 4.129684 2.396738 2.874567 3.226273 4.383904 1.529299 2.505757 0.000000 2.378966 6.404973 2.421942 3.838441 4.694023 5.821300 1.531625 2.548843 2.529418 0.000000 3.506157 3.627042 3.696181 3.643334 3.594225 5.256244 2.527820 3.170445 1.397731 2.986559 0.000000 3.391889 3.631059 2.720499 3.290000 3.517325 4.090178 2.549613 3.444484 1.395143 3.713820 2.409192 0.000000 1.360493 6.478185 2.997968 5.015176 5.826301 6.831530 2.534429 3.856985 3.073930 1.398253 3.462816 4.013786 0.000000 3.626857 7.405064 3.531792 4.344193 5.160628 6.474123 2.589435 2.895197 3.660114 1.399746 3.807870 4.953452 2.376124 0.000000 4.382970 2.365512 4.818341 4.567531 4.177412 5.799799 3.818021 4.401501 2.427206 4.330702 1.392096 2.794337 4.595187 5.158370 0.000000 4.290899 2.365490 4.111822 4.288711 4.110310 4.759012 3.832625 4.604781 2.424082 4.865230 2.788912 1.394661 5.026861 6.060934 2.428893 0.000000 2.342915 7.479420 4.291679 6.266924 7.065130 8.161830 3.834362 4.998638 4.378832 2.450914 4.520562 5.345603 1.383200 2.784089 5.565182 6.259427 0.000000 4.109045 8.307115 4.684263 5.739013 6.522593 7.866201 3.868407 4.288909 4.812871 2.439088 4.790826 6.093568 2.748897 1.395218 6.043522 7.129456 2.408939 0.000000 5.753699 6.614059 3.070784 1.345539 2.209995 1.325796 3.265372 2.529873 3.683386 4.687014 4.697973 3.665772 5.737759 5.308856 5.520898 4.666779 7.032835 6.686575 0.000000 4.688968 1.366499 4.947010 4.806932 4.381654 5.553613 4.290711 4.960625 2.763185 5.078489 2.381783 2.385381 5.237650 6.111275 1.384768 1.382941 6.324750 7.075579 5.475532 0.000000 3.616474 8.343161 4.994596 6.570507 7.363655 8.618088 4.357935 5.169582 5.107444 2.827494 5.094237 6.260264 2.389864 2.416178 6.224251 7.217782 1.393888 1.392082 7.442231 7.171720 0.000000 6.781952 5.738674 4.616637 2.096413 1.320782 1.361794 4.326980 3.492808 4.086340 5.753444 4.623818 3.951353 6.811598 6.328113 5.007842 4.388491 8.114176 7.711976 2.102702 4.876593 8.509694 0.000000 4.783747 7.341724 2.641341 2.074857 3.239503 3.989385 2.178543 1.091081 3.453213 2.813468 4.176532 4.338373 4.137076 2.851009 5.457097 5.583744 5.144919 4.164833 2.772330 6.019447 5.151840 4.123661 0.000000 4.790642 6.195479 3.373550 2.051209 2.506639 4.208201 2.196256 1.087706 2.802925 2.790016 2.959667 3.930679 4.127100 2.795544 4.148825 4.894882 5.125428 4.111799 3.333313 4.950249 5.114668 3.756918 1.775987 0.000000 3.764900 4.499664 4.082670 3.938745 3.946615 5.813063 2.722066 3.155243 2.156444 2.727525 1.084001 3.394857 3.330217 3.179904 2.138536 3.872879 4.173431 4.047038 5.140883 3.363056 4.478589 5.138771 4.044920 2.659655 0.000000 3.569790 4.503144 2.346043 3.340321 3.822722 3.792830 2.756928 3.631932 2.151012 4.013977 3.392151 1.081177 4.290697 5.290710 3.875498 2.142061 5.647752 6.452598 3.325050 3.365029 6.605322 4.018245 4.338833 4.359262 4.293504 0.000000 4.524216 7.676980 3.817807 3.921217 4.694559 6.073353 2.820151 2.505190 3.943911 2.156485 4.068065 5.240380 3.369794 1.081847 5.414040 6.350011 3.865559 2.132845 4.941432 6.387867 3.383892 5.878702 2.306533 2.223745 3.399685 5.568292 0.000000 3.278783 7.216014 0.966103 3.317579 4.583862 4.648686 1.964180 2.647382 3.236817 2.514346 4.435568 3.684761 3.129481 3.361989 5.649008 5.076629 4.250084 4.424258 3.397350 5.876388 4.793959 5.173180 2.461249 3.615534 4.646280 3.273774 3.613230 0.000000 5.147321 2.597389 5.800830 5.389010 4.865432 6.664375 4.692764 5.159355 3.416775 5.004102 2.166406 3.877306 5.235225 5.641876 1.083141 3.402372 6.024371 6.383593 6.430803 2.145028 6.558647 5.741230 6.197003 4.716151 2.485028 4.958420 5.870186 6.584784 0.000000 5.008692 2.596734 4.746535 4.969397 4.764319 5.004507 4.714187 5.463887 3.413205 5.806219 3.871972 2.167172 5.893487 7.049192 3.402198 1.083242 7.125236 8.122704 5.101046 2.142628 8.158850 4.765264 6.393510 5.843438 4.955876 2.489105 7.340368 5.704442 4.282708 0.000000 2.550020 7.749713 4.965029 7.147665 7.925040 8.940881 4.667524 5.952377 5.031594 3.415684 5.165157 5.825025 2.133528 3.866931 6.044237 6.621545 1.083415 3.404468 7.845009 6.692552 2.171718 8.922406 6.134959 6.121824 4.927442 6.096650 4.948598 4.966451 6.474779 7.403728 0.000000 5.192829 9.150276 5.580892 6.327422 7.067042 8.477342 4.735393 4.882953 5.714463 3.412798 5.599810 7.035223 3.832640 2.147662 6.831893 8.060554 3.394065 1.083793 7.306084 7.940590 2.152527 8.283509 4.637018 4.573228 4.749190 7.407278 2.442820 5.247308 7.077181 9.075023 4.309392 0.000000 5.652599 7.330759 2.783803 2.132138 3.236222 2.153030 3.381906 2.859578 4.092947 4.680843 5.263747 4.062544 5.648053 5.312754 6.198580 5.209052 6.900023 6.628123 1.077589 6.141898 7.325383 3.159239 2.771466 3.833541 5.674117 3.498898 5.019186 2.874125 7.155983 5.595814 7.679555 7.260174 0.000000 4.488342 9.207467 6.041186 7.636818 8.414892 9.695278 5.441612 6.223138 6.153380 3.911344 6.058968 7.290500 3.373754 3.401846 7.115283 8.198221 2.148427 2.155965 8.511449 8.092050 1.083854 9.577654 6.159184 6.120072 5.397309 7.642204 4.279266 5.797295 7.357354 9.130925 2.505169 2.489873 8.371384 0.000000 7.626233 5.720862 5.621016 3.137364 2.101171 2.155212 5.279126 4.478856 4.838074 6.683295 5.191895 4.591907 7.706401 7.249401 5.322286 4.732719 9.003270 8.615317 3.144958 5.085656 9.408655 1.079427 5.150245 4.600003 5.736860 4.740124 6.786234 6.223812 5.942488 4.986753 9.789010 9.167190 4.172898 10.468068 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3929866 0.2390728 0.1770524 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= 1.11D-06 NBF= 562 NBsUse= 559 1.00D-06 EigRej= 9.25D-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 -1057.01887670851 -1057.01887670860 -0.000000000089 -1057.01887671 2 1.052861175310e+03 -6.080644352549e+03 2.166220384833e+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. PT1102.800S Sat Jul 3 19:42:39 2021 GINC-BELVIS25 PAULAPLA 03-Jul-2021 0 Wavefunction flutriafolCONF54 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1057.0188767 RMSD=4.261e-09 Dipole=-2.2872942,2.7323905,-0.6302354 Quadrupole=1.4529144,-2.6472276,1.1943133,-6.4043533,1.2019874,-2.3492765 PG=C01 [X(C16H13F2N3O1)] 0 0.8666557357 2.3667930014 1.4426365748 0 4.2509034616 -1.7899911216 -0.9237595625 0 -1.0376802894 0.2162254756 1.7935519218 0 -1.6933552045 -1.9270400004 -0.0630549425 0 -1.0641278355 -2.7614452674 -0.9352285993 0 -1.6144225735 -3.8652824378 0.955161675 0 -0.8151874812 0.3613922508 0.3830428973 0 -1.8624794382 -0.5138476134 -0.3620987535 0 0.5822708531 -0.1758615465 0.0712340761 0 -0.9468555504 1.8376368573 -0.0032721443 0 1.144137148 0.0632863405 -1.1860510944 0 1.2740318337 -0.9695272095 0.9866500821 0 -0.0889227709 2.7824796351 0.5679854902 0 -1.9017268681 2.3306350722 -0.9001906669 0 2.3807830911 -0.4748812689 -1.5310363481 0 2.5142086228 -1.516912676 0.6589159333 0 -0.1480155649 4.1361118702 0.2897251921 0 -1.9859725405 3.6901529021 -1.2022598863 0 -2.0069033426 -2.6030380264 1.0572969861 0 3.0367604099 -1.2562421417 -0.5946859086 0 -1.1103673218 4.5948018787 -0.6082754313 0 -1.0435507448 -3.9083129318 -0.2804499723 0 -2.868175619 -0.2168281808 -0.0607489611 0 -1.7665276282 -0.4088704917 -1.4404670533 0 0.6170520063 0.6733714995 -1.9106447875 0 0.8511916239 -1.1649304056 1.9623383835 0 -2.5949066555 1.6539913285 -1.3819046032 0 -1.870262579 0.6540361345 2.0137412794 0 2.8273219548 -0.2965930396 -2.5016087828 0 3.0634823756 -2.1336625626 1.3598663894 0 0.5537495737 4.8067662268 0.7709074169 0 -2.7363858431 4.0362877839 -1.9034579102 0 -2.5066074218 -2.1462700854 1.8956621294 0 -1.169757042 5.6522294044 -0.8386229851 0 -0.6092369028 -4.799984988 -0.7064253641 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/CONF54/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 CONF54 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 1804.5851920000 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 -0.0395009990 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.859336 0.000000 2.893886 6.275174 0.000000 5.220897 6.007812 2.910410 0.000000 5.973357 5.403093 4.038993 1.361193 0.000000 6.725485 6.499171 4.206452 2.190840 2.257179 0.000000 2.823644 5.656983 1.435309 2.491406 3.398812 4.339456 0.000000 4.359282 6.270363 2.420771 1.454353 2.453067 3.609546 1.555025 0.000000 2.902880 4.129684 2.396738 2.874567 3.226273 4.383904 1.529299 2.505757 0.000000 2.378966 6.404973 2.421942 3.838441 4.694023 5.821300 1.531625 2.548843 2.529418 0.000000 3.506157 3.627042 3.696181 3.643334 3.594225 5.256244 2.527820 3.170445 1.397731 2.986559 0.000000 3.391889 3.631059 2.720499 3.290000 3.517325 4.090178 2.549613 3.444484 1.395143 3.713820 2.409192 0.000000 1.360493 6.478185 2.997968 5.015176 5.826301 6.831530 2.534429 3.856985 3.073930 1.398253 3.462816 4.013786 0.000000 3.626857 7.405064 3.531792 4.344193 5.160628 6.474123 2.589435 2.895197 3.660114 1.399746 3.807870 4.953452 2.376124 0.000000 4.382970 2.365512 4.818341 4.567531 4.177412 5.799799 3.818021 4.401501 2.427206 4.330702 1.392096 2.794337 4.595187 5.158370 0.000000 4.290899 2.365490 4.111822 4.288711 4.110310 4.759012 3.832625 4.604781 2.424082 4.865230 2.788912 1.394661 5.026861 6.060934 2.428893 0.000000 2.342915 7.479420 4.291679 6.266924 7.065130 8.161830 3.834362 4.998638 4.378832 2.450914 4.520562 5.345603 1.383200 2.784089 5.565182 6.259427 0.000000 4.109045 8.307115 4.684263 5.739013 6.522593 7.866201 3.868407 4.288909 4.812871 2.439088 4.790826 6.093568 2.748897 1.395218 6.043522 7.129456 2.408939 0.000000 5.753699 6.614059 3.070784 1.345539 2.209995 1.325796 3.265372 2.529873 3.683386 4.687014 4.697973 3.665772 5.737759 5.308856 5.520898 4.666779 7.032835 6.686575 0.000000 4.688968 1.366499 4.947010 4.806932 4.381654 5.553613 4.290711 4.960625 2.763185 5.078489 2.381783 2.385381 5.237650 6.111275 1.384768 1.382941 6.324750 7.075579 5.475532 0.000000 3.616474 8.343161 4.994596 6.570507 7.363655 8.618088 4.357935 5.169582 5.107444 2.827494 5.094237 6.260264 2.389864 2.416178 6.224251 7.217782 1.393888 1.392082 7.442231 7.171720 0.000000 6.781952 5.738674 4.616637 2.096413 1.320782 1.361794 4.326980 3.492808 4.086340 5.753444 4.623818 3.951353 6.811598 6.328113 5.007842 4.388491 8.114176 7.711976 2.102702 4.876593 8.509694 0.000000 4.783747 7.341724 2.641341 2.074857 3.239503 3.989385 2.178543 1.091081 3.453213 2.813468 4.176532 4.338373 4.137076 2.851009 5.457097 5.583744 5.144919 4.164833 2.772330 6.019447 5.151840 4.123661 0.000000 4.790642 6.195479 3.373550 2.051209 2.506639 4.208201 2.196256 1.087706 2.802925 2.790016 2.959667 3.930679 4.127100 2.795544 4.148825 4.894882 5.125428 4.111799 3.333313 4.950249 5.114668 3.756918 1.775987 0.000000 3.764900 4.499664 4.082670 3.938745 3.946615 5.813063 2.722066 3.155243 2.156444 2.727525 1.084001 3.394857 3.330217 3.179904 2.138536 3.872879 4.173431 4.047038 5.140883 3.363056 4.478589 5.138771 4.044920 2.659655 0.000000 3.569790 4.503144 2.346043 3.340321 3.822722 3.792830 2.756928 3.631932 2.151012 4.013977 3.392151 1.081177 4.290697 5.290710 3.875498 2.142061 5.647752 6.452598 3.325050 3.365029 6.605322 4.018245 4.338833 4.359262 4.293504 0.000000 4.524216 7.676980 3.817807 3.921217 4.694559 6.073353 2.820151 2.505190 3.943911 2.156485 4.068065 5.240380 3.369794 1.081847 5.414040 6.350011 3.865559 2.132845 4.941432 6.387867 3.383892 5.878702 2.306533 2.223745 3.399685 5.568292 0.000000 3.278783 7.216014 0.966103 3.317579 4.583862 4.648686 1.964180 2.647382 3.236817 2.514346 4.435568 3.684761 3.129481 3.361989 5.649008 5.076629 4.250084 4.424258 3.397350 5.876388 4.793959 5.173180 2.461249 3.615534 4.646280 3.273774 3.613230 0.000000 5.147321 2.597389 5.800830 5.389010 4.865432 6.664375 4.692764 5.159355 3.416775 5.004102 2.166406 3.877306 5.235225 5.641876 1.083141 3.402372 6.024371 6.383593 6.430803 2.145028 6.558647 5.741230 6.197003 4.716151 2.485028 4.958420 5.870186 6.584784 0.000000 5.008692 2.596734 4.746535 4.969397 4.764319 5.004507 4.714187 5.463887 3.413205 5.806219 3.871972 2.167172 5.893487 7.049192 3.402198 1.083242 7.125236 8.122704 5.101046 2.142628 8.158850 4.765264 6.393510 5.843438 4.955876 2.489105 7.340368 5.704442 4.282708 0.000000 2.550020 7.749713 4.965029 7.147665 7.925040 8.940881 4.667524 5.952377 5.031594 3.415684 5.165157 5.825025 2.133528 3.866931 6.044237 6.621545 1.083415 3.404468 7.845009 6.692552 2.171718 8.922406 6.134959 6.121824 4.927442 6.096650 4.948598 4.966451 6.474779 7.403728 0.000000 5.192829 9.150276 5.580892 6.327422 7.067042 8.477342 4.735393 4.882953 5.714463 3.412798 5.599810 7.035223 3.832640 2.147662 6.831893 8.060554 3.394065 1.083793 7.306084 7.940590 2.152527 8.283509 4.637018 4.573228 4.749190 7.407278 2.442820 5.247308 7.077181 9.075023 4.309392 0.000000 5.652599 7.330759 2.783803 2.132138 3.236222 2.153030 3.381906 2.859578 4.092947 4.680843 5.263747 4.062544 5.648053 5.312754 6.198580 5.209052 6.900023 6.628123 1.077589 6.141898 7.325383 3.159239 2.771466 3.833541 5.674117 3.498898 5.019186 2.874125 7.155983 5.595814 7.679555 7.260174 0.000000 4.488342 9.207467 6.041186 7.636818 8.414892 9.695278 5.441612 6.223138 6.153380 3.911344 6.058968 7.290500 3.373754 3.401846 7.115283 8.198221 2.148427 2.155965 8.511449 8.092050 1.083854 9.577654 6.159184 6.120072 5.397309 7.642204 4.279266 5.797295 7.357354 9.130925 2.505169 2.489873 8.371384 0.000000 7.626233 5.720862 5.621016 3.137364 2.101171 2.155212 5.279126 4.478856 4.838074 6.683295 5.191895 4.591907 7.706401 7.249401 5.322286 4.732719 9.003270 8.615317 3.144958 5.085656 9.408655 1.079427 5.150245 4.600003 5.736860 4.740124 6.786234 6.223812 5.942488 4.986753 9.789010 9.167190 4.172898 10.468068 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3929866 0.2390728 0.1770524 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= 1.11D-06 NBF= 562 NBsUse= 559 1.00D-06 EigRej= 9.25D-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 -1057.01887670852 -1057.01887671 1 1.052861174553e+03 -6.080644357338e+03 2.166220390380e+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 5.1292 241.72 0.0579 0.000 75 80 -0.12678 75 81 -0.13752 76 82 -0.16648 77 79 -0.20651 78 79 0.54868 78 80 0.24208 -1056.83038069 2 Singlet-A 5.2352 236.83 0.0136 0.000 75 80 0.18336 75 81 0.19254 76 79 0.14463 76 82 -0.19230 77 79 0.43696 78 80 0.22013 78 81 -0.26886 78 82 -0.12355 3 Singlet-A 5.3001 233.93 0.0127 0.000 76 82 -0.15564 77 79 -0.27165 78 79 -0.40954 78 80 0.44766 78 82 -0.11337 4 Singlet-A 5.6093 221.03 0.0124 0.000 77 79 0.19683 77 81 0.12325 78 80 0.28398 78 81 0.55920 78 82 0.13039 5 Singlet-A 5.7216 216.70 0.0035 0.000 75 79 -0.12111 76 79 -0.14997 77 80 0.48192 77 81 -0.17292 78 80 -0.18355 78 81 0.16565 78 82 -0.33812 6 Singlet-A 5.7568 215.37 0.0024 0.000 76 79 0.61890 77 79 -0.10006 77 80 0.25953 78 82 0.13746 7 Singlet-A 5.7969 213.88 0.0209 0.000 76 79 0.13699 77 80 -0.16176 78 82 -0.15506 78 83 0.62860 8 Singlet-A 5.8310 212.63 0.0943 0.000 75 79 0.46348 77 79 0.18396 77 81 -0.42892 78 82 0.12144 9 Singlet-A 5.8758 211.01 0.0236 0.000 75 79 -0.21322 76 79 -0.13659 76 80 0.32891 76 82 -0.10284 77 80 0.25835 78 81 -0.15135 78 82 0.35991 78 83 0.25988 10 Singlet-A 5.9914 206.94 0.0076 0.000 75 82 0.10001 76 80 0.20963 76 82 0.12078 77 81 -0.14084 77 82 0.61572 PT35070.200S Sat Jul 3 20:19:18 2021 GINC-BELVIS25 PAULAPLA 03-Jul-2021 0 Electronic spectrum flutriafol CONF54 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1057.0188767 RMSD=7.593e-09 PG=C01 [X(C16H13F2N3O1)] 0 0.8666557357 2.3667930014 1.4426365748 0 4.2509034616 -1.7899911216 -0.9237595625 0 -1.0376802894 0.2162254756 1.7935519218 0 -1.6933552045 -1.9270400004 -0.0630549425 0 -1.0641278355 -2.7614452674 -0.9352285993 0 -1.6144225735 -3.8652824378 0.955161675 0 -0.8151874812 0.3613922508 0.3830428973 0 -1.8624794382 -0.5138476134 -0.3620987535 0 0.5822708531 -0.1758615465 0.0712340761 0 -0.9468555504 1.8376368573 -0.0032721443 0 1.144137148 0.0632863405 -1.1860510944 0 1.2740318337 -0.9695272095 0.9866500821 0 -0.0889227709 2.7824796351 0.5679854902 0 -1.9017268681 2.3306350722 -0.9001906669 0 2.3807830911 -0.4748812689 -1.5310363481 0 2.5142086228 -1.516912676 0.6589159333 0 -0.1480155649 4.1361118702 0.2897251921 0 -1.9859725405 3.6901529021 -1.2022598863 0 -2.0069033426 -2.6030380264 1.0572969861 0 3.0367604099 -1.2562421417 -0.5946859086 0 -1.1103673218 4.5948018787 -0.6082754313 0 -1.0435507448 -3.9083129318 -0.2804499723 0 -2.868175619 -0.2168281808 -0.0607489611 0 -1.7665276282 -0.4088704917 -1.4404670533 0 0.6170520063 0.6733714995 -1.9106447875 0 0.8511916239 -1.1649304056 1.9623383835 0 -2.5949066555 1.6539913285 -1.3819046032 0 -1.870262579 0.6540361345 2.0137412794 0 2.8273219548 -0.2965930396 -2.5016087828 0 3.0634823756 -2.1336625626 1.3598663894 0 0.5537495737 4.8067662268 0.7709074169 0 -2.7363858431 4.0362877839 -1.9034579102 0 -2.5066074218 -2.1462700854 1.8956621294 0 -1.169757042 5.6522294044 -0.8386229851 0 -0.6092369028 -4.799984988 -0.7064253641 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/CONF54/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 CONF54 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 1804.5851920000 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 -0.0395009990 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.859336 0.000000 2.893886 6.275174 0.000000 5.220897 6.007812 2.910410 0.000000 5.973357 5.403093 4.038993 1.361193 0.000000 6.725485 6.499171 4.206452 2.190840 2.257179 0.000000 2.823644 5.656983 1.435309 2.491406 3.398812 4.339456 0.000000 4.359282 6.270363 2.420771 1.454353 2.453067 3.609546 1.555025 0.000000 2.902880 4.129684 2.396738 2.874567 3.226273 4.383904 1.529299 2.505757 0.000000 2.378966 6.404973 2.421942 3.838441 4.694023 5.821300 1.531625 2.548843 2.529418 0.000000 3.506157 3.627042 3.696181 3.643334 3.594225 5.256244 2.527820 3.170445 1.397731 2.986559 0.000000 3.391889 3.631059 2.720499 3.290000 3.517325 4.090178 2.549613 3.444484 1.395143 3.713820 2.409192 0.000000 1.360493 6.478185 2.997968 5.015176 5.826301 6.831530 2.534429 3.856985 3.073930 1.398253 3.462816 4.013786 0.000000 3.626857 7.405064 3.531792 4.344193 5.160628 6.474123 2.589435 2.895197 3.660114 1.399746 3.807870 4.953452 2.376124 0.000000 4.382970 2.365512 4.818341 4.567531 4.177412 5.799799 3.818021 4.401501 2.427206 4.330702 1.392096 2.794337 4.595187 5.158370 0.000000 4.290899 2.365490 4.111822 4.288711 4.110310 4.759012 3.832625 4.604781 2.424082 4.865230 2.788912 1.394661 5.026861 6.060934 2.428893 0.000000 2.342915 7.479420 4.291679 6.266924 7.065130 8.161830 3.834362 4.998638 4.378832 2.450914 4.520562 5.345603 1.383200 2.784089 5.565182 6.259427 0.000000 4.109045 8.307115 4.684263 5.739013 6.522593 7.866201 3.868407 4.288909 4.812871 2.439088 4.790826 6.093568 2.748897 1.395218 6.043522 7.129456 2.408939 0.000000 5.753699 6.614059 3.070784 1.345539 2.209995 1.325796 3.265372 2.529873 3.683386 4.687014 4.697973 3.665772 5.737759 5.308856 5.520898 4.666779 7.032835 6.686575 0.000000 4.688968 1.366499 4.947010 4.806932 4.381654 5.553613 4.290711 4.960625 2.763185 5.078489 2.381783 2.385381 5.237650 6.111275 1.384768 1.382941 6.324750 7.075579 5.475532 0.000000 3.616474 8.343161 4.994596 6.570507 7.363655 8.618088 4.357935 5.169582 5.107444 2.827494 5.094237 6.260264 2.389864 2.416178 6.224251 7.217782 1.393888 1.392082 7.442231 7.171720 0.000000 6.781952 5.738674 4.616637 2.096413 1.320782 1.361794 4.326980 3.492808 4.086340 5.753444 4.623818 3.951353 6.811598 6.328113 5.007842 4.388491 8.114176 7.711976 2.102702 4.876593 8.509694 0.000000 4.783747 7.341724 2.641341 2.074857 3.239503 3.989385 2.178543 1.091081 3.453213 2.813468 4.176532 4.338373 4.137076 2.851009 5.457097 5.583744 5.144919 4.164833 2.772330 6.019447 5.151840 4.123661 0.000000 4.790642 6.195479 3.373550 2.051209 2.506639 4.208201 2.196256 1.087706 2.802925 2.790016 2.959667 3.930679 4.127100 2.795544 4.148825 4.894882 5.125428 4.111799 3.333313 4.950249 5.114668 3.756918 1.775987 0.000000 3.764900 4.499664 4.082670 3.938745 3.946615 5.813063 2.722066 3.155243 2.156444 2.727525 1.084001 3.394857 3.330217 3.179904 2.138536 3.872879 4.173431 4.047038 5.140883 3.363056 4.478589 5.138771 4.044920 2.659655 0.000000 3.569790 4.503144 2.346043 3.340321 3.822722 3.792830 2.756928 3.631932 2.151012 4.013977 3.392151 1.081177 4.290697 5.290710 3.875498 2.142061 5.647752 6.452598 3.325050 3.365029 6.605322 4.018245 4.338833 4.359262 4.293504 0.000000 4.524216 7.676980 3.817807 3.921217 4.694559 6.073353 2.820151 2.505190 3.943911 2.156485 4.068065 5.240380 3.369794 1.081847 5.414040 6.350011 3.865559 2.132845 4.941432 6.387867 3.383892 5.878702 2.306533 2.223745 3.399685 5.568292 0.000000 3.278783 7.216014 0.966103 3.317579 4.583862 4.648686 1.964180 2.647382 3.236817 2.514346 4.435568 3.684761 3.129481 3.361989 5.649008 5.076629 4.250084 4.424258 3.397350 5.876388 4.793959 5.173180 2.461249 3.615534 4.646280 3.273774 3.613230 0.000000 5.147321 2.597389 5.800830 5.389010 4.865432 6.664375 4.692764 5.159355 3.416775 5.004102 2.166406 3.877306 5.235225 5.641876 1.083141 3.402372 6.024371 6.383593 6.430803 2.145028 6.558647 5.741230 6.197003 4.716151 2.485028 4.958420 5.870186 6.584784 0.000000 5.008692 2.596734 4.746535 4.969397 4.764319 5.004507 4.714187 5.463887 3.413205 5.806219 3.871972 2.167172 5.893487 7.049192 3.402198 1.083242 7.125236 8.122704 5.101046 2.142628 8.158850 4.765264 6.393510 5.843438 4.955876 2.489105 7.340368 5.704442 4.282708 0.000000 2.550020 7.749713 4.965029 7.147665 7.925040 8.940881 4.667524 5.952377 5.031594 3.415684 5.165157 5.825025 2.133528 3.866931 6.044237 6.621545 1.083415 3.404468 7.845009 6.692552 2.171718 8.922406 6.134959 6.121824 4.927442 6.096650 4.948598 4.966451 6.474779 7.403728 0.000000 5.192829 9.150276 5.580892 6.327422 7.067042 8.477342 4.735393 4.882953 5.714463 3.412798 5.599810 7.035223 3.832640 2.147662 6.831893 8.060554 3.394065 1.083793 7.306084 7.940590 2.152527 8.283509 4.637018 4.573228 4.749190 7.407278 2.442820 5.247308 7.077181 9.075023 4.309392 0.000000 5.652599 7.330759 2.783803 2.132138 3.236222 2.153030 3.381906 2.859578 4.092947 4.680843 5.263747 4.062544 5.648053 5.312754 6.198580 5.209052 6.900023 6.628123 1.077589 6.141898 7.325383 3.159239 2.771466 3.833541 5.674117 3.498898 5.019186 2.874125 7.155983 5.595814 7.679555 7.260174 0.000000 4.488342 9.207467 6.041186 7.636818 8.414892 9.695278 5.441612 6.223138 6.153380 3.911344 6.058968 7.290500 3.373754 3.401846 7.115283 8.198221 2.148427 2.155965 8.511449 8.092050 1.083854 9.577654 6.159184 6.120072 5.397309 7.642204 4.279266 5.797295 7.357354 9.130925 2.505169 2.489873 8.371384 0.000000 7.626233 5.720862 5.621016 3.137364 2.101171 2.155212 5.279126 4.478856 4.838074 6.683295 5.191895 4.591907 7.706401 7.249401 5.322286 4.732719 9.003270 8.615317 3.144958 5.085656 9.408655 1.079427 5.150245 4.600003 5.736860 4.740124 6.786234 6.223812 5.942488 4.986753 9.789010 9.167190 4.172898 10.468068 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3929866 0.2390728 0.1770524 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= 1.04D-06 NBF= 975 NBsUse= 969 1.00D-06 EigRej= 9.75D-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 -1057.02300110630 -1057.08816999594 -0.065168889636 -1057.08820014398 -0.000030148046 -1057.08850617074 -0.000306026756 -1057.08853721529 -0.000031044552 -1057.08854090899 -0.000003693697 -1057.08854131574 -0.000000406754 -1057.08854137807 -0.000000062331 -1057.08854138068 -0.000000002609 -1057.08854138110 -0.000000000415 -1057.08854138097 0.000000000123 -1057.08854138 11 1.052493576877e+03 -6.080706069393e+03 2.166580035438e+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. PT32024.900S Sat Jul 3 20:52:44 2021 GINC-BELVIS25 PAULAPLA 03-Jul-2021 0 Single Point flutriafol CONF54 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1057.0885414 RMSD=8.661e-09 Dipole=-2.1865924,2.6608601,-0.579485 Quadrupole=1.7185528,-2.9696306,1.2510778,-6.3065741,1.0763635,-2.1358668 PG=C01 [X(C16H13F2N3O1)] 0 0.8666557357 2.3667930014 1.4426365748 0 4.2509034616 -1.7899911216 -0.9237595625 0 -1.0376802894 0.2162254756 1.7935519218 0 -1.6933552045 -1.9270400004 -0.0630549425 0 -1.0641278355 -2.7614452674 -0.9352285993 0 -1.6144225735 -3.8652824378 0.955161675 0 -0.8151874812 0.3613922508 0.3830428973 0 -1.8624794382 -0.5138476134 -0.3620987535 0 0.5822708531 -0.1758615465 0.0712340761 0 -0.9468555504 1.8376368573 -0.0032721443 0 1.144137148 0.0632863405 -1.1860510944 0 1.2740318337 -0.9695272095 0.9866500821 0 -0.0889227709 2.7824796351 0.5679854902 0 -1.9017268681 2.3306350722 -0.9001906669 0 2.3807830911 -0.4748812689 -1.5310363481 0 2.5142086228 -1.516912676 0.6589159333 0 -0.1480155649 4.1361118702 0.2897251921 0 -1.9859725405 3.6901529021 -1.2022598863 0 -2.0069033426 -2.6030380264 1.0572969861 0 3.0367604099 -1.2562421417 -0.5946859086 0 -1.1103673218 4.5948018787 -0.6082754313 0 -1.0435507448 -3.9083129318 -0.2804499723 0 -2.868175619 -0.2168281808 -0.0607489611 0 -1.7665276282 -0.4088704917 -1.4404670533 0 0.6170520063 0.6733714995 -1.9106447875 0 0.8511916239 -1.1649304056 1.9623383835 0 -2.5949066555 1.6539913285 -1.3819046032 0 -1.870262579 0.6540361345 2.0137412794 0 2.8273219548 -0.2965930396 -2.5016087828 0 3.0634823756 -2.1336625626 1.3598663894 0 0.5537495737 4.8067662268 0.7709074169 0 -2.7363858431 4.0362877839 -1.9034579102 0 -2.5066074218 -2.1462700854 1.8956621294 0 -1.169757042 5.6522294044 -0.8386229851 0 -0.6092369028 -4.799984988 -0.7064253641