Gaussian 16 GINC-BELVIS23 PAULAPLA Optimization triflumizole_E CONF150 octanol EM64L-G16RevC.01 19-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 89 89 604 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H15ClF3N3O)] C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 330.62820959999976 0 1 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2951051/Gau-2395.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2951051/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF150/o #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 triflumizole_E CONF150 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7297 1.3437 1.3348 1.3365 1.4012 1.417 1.3947 1.3808 1.3701 1.2612 1.3893 1.2947 1.375 1.507 1.0979 1.0957 1.5196 1.0988 1.0922 1.3998 1.3926 1.5219 1.0936 1.0936 1.388 1.4978 1.3829 1.0819 1.3834 1.0808 1.354 1.0755 1.0916 1.0916 1.09 1.077 1.3849 1.0815 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 114.1438 125.6204 127.8109 106.5519 122.9161 105.8021 117.1789 116.2979 126.5183 107.6834 112.9271 111.4936 108.802 109.2767 106.5981 114.3329 110.0588 105.3511 110.0029 109.6914 107.0708 121.2053 119.8435 118.794 110.8461 110.747 109.3378 109.1197 109.7388 106.9696 120.4083 119.4192 120.1689 120.9451 119.3945 119.6562 119.6014 120.8282 119.5704 105.3656 122.3557 132.2786 111.4998 111.5955 111.0467 107.6238 107.4685 107.3946 111.6435 123.015 125.3413 106.6305 106.7488 111.5695 106.9571 112.3345 112.2294 119.4486 119.7874 120.764 119.3933 119.8049 120.8017 110.6361 121.7084 127.6555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 16 173.1027 -66.7548 53.2385 72.0433 -52.3434 -167.4505 5.0335 -175.7184 -173.2698 5.9783 -178.7402 1.3979 -0.1385 179.9995 178.5248 -1.3122 -0.0365 -179.8734 -177.072 3.7668 -99.779 84.8337 0.1929 -179.9747 -0.2857 179.7085 60.6305 -62.0856 -178.1101 -120.2018 117.0821 1.0576 175.7016 -63.0309 54.5953 -59.8819 61.3856 179.0118 57.6396 178.9071 -63.4667 -175.7953 4.8925 -0.3606 -179.6729 175.7522 -3.4972 0.2538 -178.9955 -60.0505 60.3405 -179.8698 177.7281 -61.881 57.9088 60.8189 -178.7901 -59.0004 0.2858 -179.667 179.5929 -0.3599 60.0309 179.7083 -59.7257 -119.2831 0.3944 120.9603 -0.0719 179.8255 179.1755 -0.9271 179.7913 -0.0993 -0.2554 179.854 0.2616 -179.7322 -179.896 0.1102 -179.8979 -0.0078 0.2057 -179.9042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 627 A 604 A 965 627 2125.7662992044 38 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= 604 RedAO= T EigKep= 1.34D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.16D-07 NBFU= 602 Berny optimization. local minimum Step number 17 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00242 0.00460 0.00475 0.00621 0.00817 0.01033 0.01630 0.01713 0.01780 0.01851 0.02073 0.02217 0.02263 0.02276 0.02290 0.02293 0.02297 0.02307 0.02415 0.02498 0.02529 0.02677 0.03788 0.04027 0.04569 0.04956 0.05102 0.05496 0.05557 0.05591 0.05604 0.06814 0.07283 0.08115 0.10567 0.11288 0.11749 0.12041 0.12235 0.13958 0.14099 0.15320 0.15959 0.15987 0.15999 0.16000 0.16007 0.16016 0.16023 0.16140 0.19431 0.21758 0.22074 0.22350 0.22623 0.23282 0.23644 0.24166 0.24503 0.24864 0.24886 0.24979 0.25005 0.25245 0.25311 0.25631 0.26785 0.29449 0.30012 0.30296 0.31160 0.31807 0.31976 0.33140 0.33816 0.34165 0.34232 0.34413 0.34489 0.34575 0.34627 0.34766 0.34841 0.35767 0.35817 0.35954 0.36178 0.36393 0.36578 0.40383 0.43364 0.44307 0.44712 0.45254 0.46316 0.46913 0.47444 0.47762 0.48016 0.48345 0.50048 0.52377 0.53378 0.54370 0.57091 0.57966 0.65808 0.83125 -1.20545924e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 3.33198 2.57495 2.55481 2.56313 2.68536 2.71991 2.65878 2.63328 2.61269 2.40065 2.64762 2.46896 2.62723 2.85886 2.07272 2.06697 2.88198 2.07637 2.06511 2.65939 2.64586 2.89311 2.06890 2.06981 2.63479 2.84093 2.62551 2.04687 2.62282 2.04318 2.57029 2.03271 2.06912 2.06930 2.06626 2.03523 2.62828 2.04629 2.03918 1.98709 2.20111 2.22348 1.85858 2.13615 1.84564 2.05205 2.02671 2.20403 1.88924 1.95510 1.93542 1.89660 1.90440 1.88231 1.98474 1.90643 1.82625 1.93365 1.92325 1.88431 2.11254 2.09825 2.06946 1.94071 1.92195 1.89603 1.90960 1.92223 1.87205 2.10680 2.08913 2.08684 2.11201 2.07526 2.09591 2.08112 2.10003 2.10203 1.84233 2.12340 2.31744 1.94132 1.94167 1.93649 1.88127 1.88067 1.87971 1.94732 2.13381 2.20193 1.85493 1.85330 1.95539 1.85787 1.96667 1.96721 2.08184 2.09706 2.10428 2.08098 2.08711 2.11510 1.93090 2.12042 2.23187 3.04144 -1.15098 0.95295 1.29414 -0.87569 -2.88953 0.05023 -3.11969 -3.08593 0.02733 -3.13576 0.00229 0.00133 3.13938 3.13534 -0.02232 -0.00167 3.12385 -3.07039 0.10276 -1.87347 1.35157 0.00127 -3.12350 -0.00038 3.14127 1.14681 -0.98030 -3.02850 -2.02593 2.13014 0.08194 3.06784 -1.09571 0.94972 -1.06026 1.05938 3.10481 1.02393 -3.13962 -1.09419 -3.06865 0.10396 -0.00915 -3.11974 3.06604 -0.07279 0.00585 -3.13297 -1.04235 1.05521 -3.13565 3.11401 -1.07163 1.02070 1.06038 -3.12525 -1.03292 0.00885 -3.12861 3.11948 -0.01798 1.02507 3.11592 -1.06406 -2.08588 0.00498 2.10819 -0.00230 3.13701 3.13649 -0.00738 3.13818 -0.00519 -0.00755 3.13226 -0.00062 3.14091 -3.13810 0.00343 -3.14144 0.00193 0.00244 -3.13737 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.00033 0.00025 0.00029 0.00026 0.00033 0.00037 0.00035 0.00030 0.00037 -0.00065 -0.00058 -0.00001 -0.00002 -0.00008 0.00093 0.00092 0.00086 0.00027 0.00008 0.00012 -0.00006 -0.00031 -0.00037 -0.00038 -0.00044 -0.00022 -0.00038 0.00005 -0.00012 0.00003 0.00009 0.00022 0.00028 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00004 -0.00002 -0.00003 -0.00013 -0.00013 -0.00013 -0.00006 -0.00005 -0.00014 -0.00012 -0.00001 -0.00005 0.00005 0.00001 0.00003 0.00003 -0.00003 -0.00003 0.00003 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00004 0.00000 0.00017 0.00017 0.00016 0.00019 0.00019 0.00018 -0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00005 -0.00005 -0.00006 -0.00005 -0.00001 -0.00000 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00006 -0.00002 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 3.33198 2.57495 2.55480 2.56312 2.68536 2.71991 2.65878 2.63328 2.61269 2.40065 2.64762 2.46896 2.62723 2.85886 2.07271 2.06697 2.88197 2.07638 2.06511 2.65939 2.64586 2.89311 2.06890 2.06981 2.63480 2.84093 2.62551 2.04687 2.62282 2.04318 2.57029 2.03271 2.06912 2.06930 2.06626 2.03523 2.62828 2.04629 2.03918 1.98709 2.20111 2.22349 1.85858 2.13614 1.84563 2.05205 2.02672 2.20402 1.88922 1.95511 1.93542 1.89662 1.90440 1.88230 1.98475 1.90642 1.82625 1.93365 1.92325 1.88431 2.11253 2.09825 2.06947 1.94071 1.92196 1.89603 1.90960 1.92223 1.87205 2.10680 2.08913 2.08685 2.11201 2.07526 2.09592 2.08112 2.10003 2.10203 1.84234 2.12340 2.31744 1.94133 1.94167 1.93649 1.88127 1.88067 1.87971 1.94733 2.13380 2.20193 1.85494 1.85329 1.95539 1.85787 1.96667 1.96720 2.08184 2.09706 2.10428 2.08098 2.08710 2.11510 1.93090 2.12042 2.23187 3.04139 -1.15101 0.95291 1.29401 -0.87583 -2.88965 0.05016 -3.11974 -3.08607 0.02721 -3.13577 0.00224 0.00139 3.13939 3.13537 -0.02228 -0.00170 3.12382 -3.07036 0.10276 -1.87348 1.35154 0.00126 -3.12350 -0.00034 3.14127 1.14698 -0.98013 -3.02834 -2.02574 2.13033 0.08213 3.06779 -1.09576 0.94968 -1.06032 1.05931 3.10475 1.02388 -3.13968 -1.09424 -3.06866 0.10395 -0.00915 -3.11972 3.06604 -0.07277 0.00584 -3.13297 -1.04236 1.05519 -3.13567 3.11398 -1.07165 1.02068 1.06036 -3.12527 -1.03294 0.00886 -3.12861 3.11947 -0.01800 1.02507 3.11594 -1.06404 -2.08586 0.00501 2.10822 -0.00229 3.13702 3.13649 -0.00739 3.13817 -0.00520 -0.00755 3.13227 -0.00068 3.14089 -3.13811 0.00346 -3.14145 0.00193 0.00244 -3.13737 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000421 0.000142 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.586148e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7632 1.3626 1.3519 1.3564 1.421 1.4393 1.407 1.3935 1.3826 1.2704 1.4011 1.3065 1.3903 1.5128 1.0968 1.0938 1.5251 1.0988 1.0928 1.4073 1.4001 1.531 1.0948 1.0953 1.3943 1.5034 1.3894 1.0832 1.3879 1.0812 1.3601 1.0757 1.0949 1.095 1.0934 1.077 1.3908 1.0829 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.852 126.1143 127.3961 106.489 122.3923 105.7471 117.5739 116.122 126.2813 108.2457 112.0192 110.8912 108.6671 109.114 107.8483 113.7172 109.2303 104.6364 110.7902 110.1941 107.9631 121.0397 120.2206 118.5715 111.1947 110.1197 108.6344 109.4122 110.1356 107.2605 120.7108 119.6984 119.5672 121.0093 118.9035 120.087 119.2393 120.3227 120.4376 105.558 121.6618 132.7798 111.2297 111.2497 110.9528 107.789 107.7543 107.6997 111.5735 122.258 126.1613 106.2799 106.1862 112.0358 106.4482 112.6817 112.7127 119.2809 120.1525 120.5664 119.2313 119.5824 121.1862 110.6323 121.491 127.8767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 174.2614 -65.9466 54.5999 74.149 -50.1736 -165.5578 2.8777 -178.7453 -176.8108 1.5661 -179.6657 0.1313 0.0763 179.8733 179.6418 -1.2788 -0.0959 178.9836 -175.9202 5.8876 -107.3418 77.4392 0.0727 -178.9631 -0.0219 179.9815 65.7073 -56.1672 -173.5203 -116.0774 122.0481 4.6949 175.7745 -62.7794 54.4152 -60.7484 60.6977 177.8923 58.667 -179.8869 -62.6923 -175.8204 5.9562 -0.5244 -178.7478 175.671 -4.1704 0.3353 -179.5061 -59.7221 60.4588 -179.6594 178.4194 -61.3997 58.482 60.7552 -179.0639 -59.1821 0.5072 -179.256 178.7329 -1.0303 58.732 178.5291 -60.9659 -119.5119 0.2852 120.7903 -0.1318 179.7374 179.7077 -0.4231 179.8042 -0.2975 -0.4328 179.4655 -0.0355 179.9608 -179.8 0.1963 -179.9913 0.1107 0.14 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0396356199 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.034394 0.000000 5.157768 2.147995 0.000000 6.053608 2.151019 2.146724 0.000000 7.380798 4.659792 6.488229 5.825644 0.000000 8.051230 3.936736 5.757994 4.277118 2.865936 0.000000 5.896559 2.942932 4.181467 2.871074 3.371979 2.267714 0.000000 10.250732 5.664429 7.586950 6.027630 4.166771 2.204975 4.451537 0.000000 6.710678 3.081241 4.813070 3.655442 2.348915 1.394673 1.261174 3.552123 0.000000 6.646291 3.259820 5.120515 4.550727 1.401213 2.465485 2.474621 4.195314 1.507029 0.000000 7.651384 5.433273 7.197370 6.883055 1.417036 4.234539 4.605767 5.306420 3.656055 2.365522 0.000000 4.509560 2.950363 3.642991 2.955897 3.859349 3.581807 1.389349 5.785299 2.329203 2.914356 4.817399 0.000000 8.664391 5.696492 7.592977 7.416535 2.468132 4.790005 5.507446 5.445196 4.419866 3.050486 1.519599 5.821743 0.000000 3.984920 2.351308 2.354639 2.354582 4.849499 4.509151 2.429976 6.648507 3.290030 3.676062 5.647529 1.399758 6.444830 0.000000 3.983757 4.251192 4.757603 4.262351 4.035218 4.383259 2.407332 6.542963 3.163812 3.497442 4.817530 1.392594 6.064356 2.403423 0.000000 2.693367 3.420682 2.702788 3.434126 5.771045 5.827836 3.694221 7.991772 4.543368 4.702273 6.353268 2.419270 7.197304 1.388049 2.773200 0.000000 8.644376 4.666257 6.219468 4.381847 4.138753 1.380766 2.776665 2.244205 2.468755 3.785041 5.535383 4.158606 6.135206 5.067906 4.949281 6.402929 0.000000 9.277039 6.928035 8.688998 8.744896 3.787941 6.295449 6.874420 6.885376 5.857355 4.430615 2.504240 7.017564 1.521872 7.570676 7.095590 8.137889 7.635278 0.000000 9.174519 4.711113 6.718120 5.378177 2.965345 1.370110 3.569662 1.294684 2.482991 2.917431 4.127688 4.802554 4.329127 5.663445 5.551777 6.964517 2.204905 5.818284 0.000000 5.190732 1.343730 1.334778 1.336492 5.334411 4.466361 2.859621 6.379288 3.511670 3.987315 6.188470 2.502433 6.695279 1.497755 3.774986 2.501902 4.945278 7.905493 5.498002 0.000000 2.700163 4.925415 4.942512 4.941824 5.103920 5.727911 3.677281 7.900617 4.450621 4.562980 5.627283 2.415025 6.858149 2.778221 1.382909 2.406997 6.305716 7.697912 6.870988 4.275947 0.000000 1.729671 4.581123 4.086149 4.598595 5.871411 6.330036 4.167205 8.532301 5.003034 5.066907 6.337597 2.779892 7.379253 2.395285 2.390286 1.383370 6.920188 8.192263 7.478028 3.770125 1.384877 0.000000 9.962157 5.636517 7.316409 5.495838 4.737771 2.175030 4.072065 1.375022 3.530101 4.597013 6.045074 5.460012 6.429117 6.339288 6.230071 7.693665 1.354042 7.909830 2.129896 6.087416 7.599980 8.234340 0.000000 7.261637 3.011646 5.058842 4.635830 2.089854 2.751580 3.144220 4.119747 2.131470 1.097936 2.731940 3.644625 2.831277 4.104770 4.433453 5.158357 4.088560 4.243868 2.860117 4.048643 5.423102 5.726159 4.711690 0.000000 5.660662 3.080618 4.641937 4.455992 2.070969 3.376565 2.619392 5.256963 2.135847 1.095666 2.609341 2.489002 3.413586 3.071535 2.935011 3.873796 4.593883 4.567223 3.992504 3.633932 3.766850 4.161104 5.548939 1.758755 0.000000 6.797377 5.305388 6.842848 6.798872 2.069680 4.807091 4.665462 6.170035 3.938276 2.586637 1.098845 4.551985 2.158474 5.252160 4.408777 5.746515 6.102452 2.748524 4.934825 5.944404 4.987492 5.621852 6.785111 3.039118 2.344393 0.000000 8.215959 6.430262 8.164330 7.737433 2.005085 4.762193 5.250289 5.632369 4.333736 3.250935 1.092209 5.493724 2.149559 6.460369 5.287450 7.128019 5.954925 2.723164 4.583480 7.110107 6.083466 6.953939 6.373741 3.726978 3.528043 1.762103 0.000000 8.355948 4.930799 6.820837 6.805998 2.778421 4.686365 5.268829 5.464010 4.225717 2.825914 2.163882 5.538874 1.093557 5.952927 5.982367 6.714445 6.054739 2.145272 4.300838 6.025958 6.740694 7.070326 6.410435 2.282720 3.106633 2.512376 3.062973 0.000000 9.521017 6.093531 8.115600 7.705555 2.695793 4.596383 5.751485 4.810222 4.554656 3.408736 2.146091 6.298297 1.093593 7.007837 6.621570 7.898861 5.861417 2.153188 3.851751 7.144475 7.556960 8.140727 5.931212 3.109399 4.045106 3.059156 2.497122 1.757810 0.000000 4.836294 4.977272 5.726799 4.981065 3.728449 4.203176 2.628943 6.230721 3.173493 3.553092 4.561550 2.142152 5.936427 3.384408 1.081902 3.855038 4.715347 6.965171 5.306735 4.642189 2.136246 3.370596 5.920521 4.605212 3.219383 4.292582 4.830814 6.040432 6.398311 0.000000 2.823201 3.672567 2.361216 3.686508 6.645908 6.634345 4.577622 8.742910 5.389593 5.495617 7.159172 3.403600 7.866900 2.152343 3.853948 1.080846 7.194059 8.753046 7.728032 2.719496 3.380916 2.134875 8.455616 5.795068 4.659082 6.518466 7.994113 7.276668 8.595461 4.935772 0.000000 8.194773 4.706711 5.936444 3.958521 4.724848 2.157009 2.577495 3.301769 2.777873 4.253438 6.139542 3.850265 6.886461 4.729473 4.610464 6.009832 1.075498 8.369555 3.231637 4.686681 5.912798 6.502062 2.224746 4.684191 4.871750 6.567294 6.562637 6.777329 6.727443 4.428130 6.798821 0.000000 9.783389 7.756545 9.529300 9.456736 4.076793 6.684419 7.351689 7.152539 6.330115 4.988593 2.770019 7.530792 2.173780 8.225396 7.459541 8.788147 7.966632 1.091578 6.166459 8.671415 8.075290 8.713296 8.180658 4.965013 5.179179 3.115211 2.536617 3.065145 2.514265 7.182435 9.478145 8.709304 0.000000 8.636297 6.872399 8.443649 8.728670 4.121617 6.738451 6.967799 7.604191 6.086982 4.599841 2.773764 6.893392 2.175016 7.333550 6.881309 7.725923 8.101391 1.091643 6.452001 7.764798 7.298909 7.705548 8.528507 4.487610 4.471923 2.565475 3.085473 2.513177 3.071926 6.848244 8.286761 8.737573 1.762041 0.000000 10.098919 7.360882 9.153758 9.275804 4.617699 6.877141 7.607248 7.248708 6.542066 5.133037 3.458849 7.809069 2.166966 8.264977 8.008848 8.860453 8.209284 1.090023 6.255893 8.442091 8.622225 9.023962 8.371030 4.739901 5.328297 3.750520 3.728555 2.478996 2.495275 7.932364 9.398335 9.005930 1.758986 1.758206 0.000000 9.249008 4.805219 6.911120 5.865009 2.546032 2.155289 4.048338 2.109364 2.819064 2.661175 3.434708 5.101859 3.372263 5.897424 5.792483 7.121234 3.237593 4.838473 1.077039 5.758790 7.032088 7.609314 3.178208 2.389816 3.742615 4.317140 3.942237 3.360726 2.825412 5.578921 7.855936 4.219894 5.225096 5.530502 5.211712 0.000000 2.855586 5.976315 5.997384 5.994855 5.582096 6.464222 4.542333 8.579507 5.238321 5.272767 5.975173 3.391103 7.300432 3.859716 2.137311 3.389358 7.025541 8.008504 7.563781 5.357430 1.081507 2.149360 8.288651 6.199702 4.493187 5.287476 6.267733 7.311649 8.020648 2.455551 4.275171 6.632239 8.268661 7.563772 8.989479 7.698688 0.000000 10.810875 6.522734 8.084104 6.152402 5.780700 3.230264 4.960397 2.147815 4.551305 5.670144 7.080031 6.339927 7.450266 7.195111 7.090537 8.544661 2.186611 8.914026 3.153541 6.892967 8.452551 9.091557 1.078607 5.778065 6.606432 7.838492 7.349534 7.450370 6.892853 6.751199 9.287702 2.737120 9.145078 9.566609 9.348535 4.161885 9.121334 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2836482 0.1493439 0.1194987 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.087634 0.000000 5.189213 2.171929 0.000000 6.111214 2.174114 2.169302 0.000000 7.309333 4.897249 6.666501 5.990232 0.000000 8.119961 4.056070 5.892139 4.411260 2.942195 0.000000 5.952856 2.961576 4.219234 2.913157 3.380321 2.290876 0.000000 10.334199 5.844347 7.794291 6.228965 4.257448 2.224157 4.497630 0.000000 6.763582 3.211531 4.943151 3.787064 2.377855 1.406966 1.270370 3.581382 0.000000 6.682103 3.482950 5.319208 4.731531 1.421031 2.478417 2.485371 4.215148 1.512842 0.000000 7.570534 5.693640 7.401749 7.070071 1.439312 4.314987 4.636591 5.394724 3.700685 2.396892 0.000000 4.554155 2.973336 3.675287 2.999471 3.817210 3.610978 1.401061 5.835025 2.341754 2.919000 4.797276 0.000000 8.705571 6.059741 7.940545 7.699197 2.482597 4.814368 5.549932 5.438138 4.453752 3.090376 1.525077 5.856369 0.000000 4.022021 2.377789 2.378088 2.382094 4.895428 4.578541 2.444742 6.755247 3.355049 3.771612 5.714592 1.407286 6.608893 0.000000 4.022996 4.278191 4.790643 4.313710 3.857337 4.380985 2.428596 6.542021 3.132675 3.411491 4.654032 1.400131 5.956227 2.413610 0.000000 2.724959 3.446592 2.712902 3.458465 5.782238 5.894823 3.718079 8.092825 4.601365 4.781460 6.381094 2.434872 7.343635 1.394273 2.789160 0.000000 8.744007 4.693570 6.279093 4.434389 4.237048 1.393473 2.816890 2.261736 2.496484 3.814046 5.643527 4.211600 6.171097 5.117171 5.018386 6.462719 0.000000 9.307666 7.273828 9.026661 9.019814 3.819425 6.337163 6.928496 6.894309 5.903760 4.476445 2.521506 7.058751 1.530968 7.731845 6.998549 8.281690 7.692715 0.000000 9.237479 4.924390 6.941829 5.595842 3.036143 1.382577 3.602757 1.306515 2.500769 2.924480 4.193568 4.835540 4.319356 5.769813 5.515180 7.059711 2.224171 5.823916 0.000000 5.224292 1.362605 1.351946 1.356351 5.486599 4.579573 2.879404 6.553809 3.624561 4.160545 6.363236 2.517311 6.982046 1.503353 3.793431 2.504529 4.990503 8.181764 5.688547 0.000000 2.732136 4.955076 4.969972 4.990274 4.930480 5.738551 3.703689 7.911324 4.438276 4.500715 5.449118 2.427969 6.760844 2.789314 1.389363 2.420731 6.379948 7.600891 6.849267 4.292436 0.000000 1.763206 4.606341 4.100684 4.631537 5.784860 6.366683 4.189934 8.585478 5.023767 5.073945 6.254367 2.790950 7.403375 2.400179 2.398941 1.387938 6.985775 8.214051 7.511857 3.776481 1.390823 0.000000 10.061976 5.715625 7.429827 5.604503 4.843741 2.192815 4.117795 1.390269 3.561277 4.625702 6.156963 5.516060 6.449414 6.412112 6.280666 7.771572 1.360137 7.950682 2.150755 6.180925 7.658604 8.300831 0.000000 7.384325 3.357535 5.397613 4.927435 2.095494 2.716800 3.177967 4.072129 2.133997 1.096835 2.739415 3.706443 2.853003 4.295433 4.394680 5.339297 4.063425 4.262890 2.806219 4.343400 5.418650 5.815527 4.675135 0.000000 5.705107 3.228559 4.783125 4.581761 2.079479 3.385381 2.624117 5.272607 2.137466 1.093793 2.635436 2.491509 3.473199 3.147478 2.871763 3.942856 4.620676 4.633005 3.995458 3.752883 3.725751 4.175296 5.574157 1.770550 0.000000 6.711505 5.475795 6.967241 6.919282 2.078625 4.860272 4.679369 6.228805 3.959987 2.585136 1.098770 4.519114 2.173184 5.280670 4.265991 5.743143 6.189401 2.784534 4.968355 6.048664 4.825231 5.531326 6.871997 3.007548 2.342250 0.000000 8.020747 6.662785 8.312013 7.879780 2.015130 4.868316 5.257726 5.779002 4.372471 3.273090 1.092811 5.420512 2.161188 6.462698 5.050302 7.073066 6.098381 2.756426 4.693403 7.234979 5.807084 6.773699 6.539189 3.736048 3.533140 1.772615 0.000000 8.502346 5.315497 7.228496 7.118387 2.776211 4.648896 5.307500 5.366063 4.234467 2.847611 2.161750 5.607571 1.094815 6.170857 5.928989 6.937794 6.020779 2.157925 4.211198 6.356137 6.723354 7.180800 6.344308 2.282949 3.170664 2.515977 3.067716 0.000000 9.537983 6.495443 8.495476 8.011616 2.691462 4.611657 5.777487 4.800335 4.577014 3.444999 2.143134 6.313351 1.095297 7.167968 6.475272 8.036128 5.880908 2.167495 3.843115 7.454137 7.422568 8.140588 5.940349 3.148602 4.094930 3.064915 2.495044 1.763494 0.000000 4.879697 4.996334 5.759568 5.033667 3.444623 4.159880 2.643074 6.174102 3.093578 3.385875 4.297475 2.144673 5.702471 3.393120 1.083159 3.872304 4.783331 6.752153 5.198655 4.659205 2.147655 3.383733 5.952830 4.463521 3.099555 4.083629 4.494150 5.857809 6.109869 0.000000 2.861731 3.685913 2.349849 3.689938 6.692412 6.707522 4.594005 8.860801 5.456488 5.602135 7.227832 3.415059 8.075154 2.152944 3.870335 1.081202 7.240965 8.960219 7.846817 2.708024 3.399493 2.148446 8.530022 6.019990 4.747360 6.545381 7.979041 7.569377 8.803122 4.953486 0.000000 8.301926 4.631383 5.894331 3.892506 4.813539 2.161570 2.608190 3.321157 2.796109 4.277276 6.244850 3.902045 6.927454 4.733829 4.726690 6.038297 1.075663 8.434534 3.247806 4.636942 6.027662 6.573360 2.234811 4.661807 4.895501 6.657051 6.696236 6.756639 6.747133 4.581651 6.795706 0.000000 9.713349 8.083998 9.817764 9.701843 4.107867 6.758909 7.396761 7.223554 6.382197 5.034196 2.782926 7.535358 2.180995 8.336497 7.309553 8.862011 8.065755 1.094931 6.220392 8.909621 7.901934 8.653976 8.279386 4.989110 5.230532 3.146409 2.567810 3.076525 2.526736 6.921834 9.610454 8.809971 0.000000 8.682292 7.158190 8.730714 8.964584 4.153916 6.774581 7.022033 7.605689 6.129178 4.634452 2.789075 6.939441 2.181319 7.481122 6.814384 7.863678 8.158232 1.095028 6.447711 7.999628 7.232586 7.741444 8.566012 4.484391 4.530095 2.602864 3.120908 2.520087 3.083886 6.685121 8.479207 8.805676 1.769341 0.000000 10.198050 7.750185 9.565418 9.595636 4.644191 6.888297 7.662833 7.201551 6.580067 5.178930 3.476465 7.872668 2.176388 8.471184 7.934289 9.063884 8.225042 1.093419 6.220803 8.771339 8.563982 9.100624 8.357336 4.762670 5.404035 3.788114 3.760974 2.496319 2.511926 7.727922 9.679330 9.032967 1.767651 1.767114 0.000000 9.278037 5.090366 7.191440 6.125656 2.572219 2.158920 4.063108 2.127785 2.819587 2.647042 3.455998 5.110258 3.336180 6.011731 5.694126 7.216165 3.253389 4.816274 1.076998 5.993700 6.950510 7.612343 3.201939 2.332080 3.724470 4.303406 4.004176 3.250514 2.807347 5.380961 7.992218 4.229916 5.246925 5.491994 5.160876 0.000000 2.875451 6.006734 6.023601 6.046923 5.351503 6.463729 4.574053 8.566114 5.212902 5.176072 5.721288 3.407479 7.119413 3.872164 2.148092 3.401461 7.109680 7.821635 7.510199 5.375250 1.082851 2.153770 8.347045 6.147332 4.428897 5.067923 5.898451 7.221904 7.792824 2.476296 4.293113 6.778408 7.992901 7.421007 8.839552 7.565234 0.000000 10.922129 6.568990 8.169481 6.231468 5.891078 3.249181 5.010234 2.159770 4.584602 5.700197 7.198579 6.402871 7.468009 7.260636 7.164517 8.619495 2.194686 8.953424 3.173550 6.962433 8.533563 9.168219 1.079089 5.739433 6.633734 7.934284 7.528982 7.376217 6.897734 6.820805 9.351918 2.753936 9.249614 9.604187 9.325792 4.186554 9.210895 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2755332 0.1484363 0.1154549 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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2106.9366842509 38 38 38 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 -0.0392780211 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 627 A 604 A 604 965 627 89 89 2108.5383450010 38 38 38 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 -0.0394520704 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 627 A 604 A 604 965 627 89 89 2108.1198229484 38 38 38 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 -0.0394017494 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 627 A 604 A 604 965 627 89 89 2107.5298236877 38 38 38 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 -0.0393854728 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 627 A 604 A 604 965 627 89 89 2105.7494117551 38 38 38 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 -0.0393198796 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 627 A 604 A 604 965 627 89 89 2105.6577526322 38 38 38 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 -0.0393104993 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 627 A 604 A 604 965 627 89 89 2103.7966476414 38 38 38 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 -0.0392637474 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 627 A 604 A 604 965 627 89 89 2104.5790999155 38 38 38 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 -0.0393029133 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 627 A 604 A 604 965 627 89 89 2104.6909467378 38 38 38 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 -0.0393052815 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 627 A 604 A 604 965 627 89 89 2104.9995994294 38 38 38 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 -0.0393126372 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 627 A 604 A 604 965 627 89 89 2104.9253321923 38 38 38 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 -0.0393087909 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 627 A 604 A 604 965 627 89 89 2104.7779163848 38 38 38 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 -0.0393040988 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 627 A 604 A 604 965 627 89 89 2104.7578630355 38 38 38 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 -0.0393047906 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 627 A 604 A 604 965 627 89 89 2104.9335512376 38 38 38 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 -0.0392991712 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 627 A 604 A 604 965 627 89 89 2104.9280040948 38 38 38 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 -0.0393055134 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 627 A 604 A 604 965 627 89 89 2104.7581199288 38 38 38 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 -0.0393046372 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= 604 RedAO= T EigKep= 1.53D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.68D-07 NBFU= 602 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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.69988531405 -1579.89582701373 -0.195941699676 -1580.17419907173 -0.278372058003 -1580.19801112539 -0.023812053661 -1580.20944868694 -0.011437561555 -1580.20992052154 -0.000471834595 -1580.20998266972 -0.000062148179 -1580.20999018368 -0.000007513962 -1580.20999047682 -0.000000293144 -1580.20999054974 -0.000000072920 -1580.20999055515 -0.000000005411 -1580.20999055567 -0.000000000516 -1580.20999055544 0.000000000230 -1580.20999055565 -0.000000000211 -1580.20999055558 0.000000000073 -1580.20999056 15 1.575505984607e+03 -7.967600331918e+03 2.686159812890e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 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. -6.00577532e-01 2.09251941e+00 -1.31374439e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013986448 0.005919596 0.001902991 0.013355889 0.001914502 0.009843496 -0.010988543 -0.005857378 0.009682352 0.004498634 -0.013538654 -0.009125625 0.005060989 0.001099704 -0.008064330 -0.002510276 0.001439649 0.000914125 -0.003471764 -0.005965449 -0.005617757 0.015502702 -0.003317050 0.000527021 0.001098940 0.003803999 0.004612436 -0.007710822 -0.006782384 0.005516193 0.000236214 0.010189728 0.004277003 -0.000427427 0.001242855 -0.000075242 0.001683219 -0.002068434 0.001939331 -0.001677496 0.000401917 -0.000602998 0.001272372 0.003006901 -0.004014910 -0.003923600 -0.002221477 0.003553781 -0.004664789 -0.005666589 -0.008113420 0.000781145 0.002666024 0.002334115 0.001661355 0.010174226 0.013021383 -0.005942862 0.011830335 -0.005912576 0.000220485 0.004322898 -0.003015073 0.006936336 -0.003145697 -0.000710391 0.002523427 -0.008995988 -0.009091459 0.001858978 -0.000160872 -0.000384325 0.000091148 0.000392576 -0.001366070 -0.001541477 -0.000933201 -0.000308273 0.000738601 -0.000045775 -0.001070946 -0.001057798 -0.001019677 -0.000220407 0.000846920 -0.000813047 -0.001369878 0.001448888 -0.000042465 -0.000112726 0.000556311 -0.001210593 0.000761694 -0.000372571 0.000488507 0.000496248 0.000996993 0.001477446 -0.001593055 -0.002331522 0.000590275 0.000306761 0.001298059 -0.000392981 0.002016900 -0.001528187 0.000725686 -0.000195137 -0.000828349 0.000893041 -0.000396636 0.000296325 -0.000402155 -0.000344595 0.015502702 0.004929588 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.21346474306 -1580.21366484522 -0.000200102159 -1580.21366442705 0.000000418172 -1580.21366761155 -0.000003184502 -1580.21366763957 -0.000000028016 -1580.21366768564 -0.000000046074 -1580.21366768717 -0.000000001527 -1580.21366768718 -0.000000000015 -1580.21366768747 -0.000000000291 -1580.21366768739 0.000000000081 -1580.21366768753 -0.000000000134 -1580.21366769 11 1.574843587736e+03 -7.925112370841e+03 2.665338201012e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 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) PT126187.200S Sun Dec 19 12:56:55 2021 -4.47087849e-01 2.18774908e+00 -1.05800062e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.2136677 2.181E-9 3.649E-6 -15.9552511,6.5429812,9.4122699,6.4770556,6.6425091,3.6561856 C01 [X(C15H15Cl1F3N3O1)] -0.5631471 2.0650142 0.6362603 -0.000000038 -0.000002346 -0.000006192 -0.000000050 0.000001210 0.000003831 0.000004150 0.000002681 0.000001499 0.000000439 0.000002484 0.000008048 -0.000000930 -0.000000586 -0.000004776 -0.000001131 -0.000003933 0.000007139 0.000002048 -0.000002170 -0.000000218 0.000003022 0.000000573 0.000004517 -0.000000071 -0.000001057 0.000001190 -0.000000149 -0.000002113 0.000005476 0.000001129 0.000002744 -0.000002396 0.000001706 -0.000000132 -0.000002249 -0.000003901 0.000002962 -0.000004181 -0.000000520 -0.000000199 -0.000000701 0.000001042 -0.000002752 -0.000001682 0.000000272 -0.000001178 -0.000000609 0.000003661 0.000001091 0.000003866 -0.000002467 0.000006556 -0.000005121 -0.000000005 -0.000000058 0.000002718 -0.000001648 -0.000006341 0.000006303 0.000001488 -0.000003817 -0.000004991 -0.000000259 -0.000003721 -0.000003426 0.000002791 -0.000007674 0.000010293 -0.000001723 0.000005583 0.000000775 -0.000000912 -0.000000009 0.000001516 -0.000002151 0.000001488 -0.000005240 -0.000000774 0.000001192 -0.000004765 -0.000001875 0.000005365 -0.000000635 -0.000001397 0.000003463 -0.000001253 0.000001464 -0.000005195 -0.000002837 -0.000000527 -0.000000368 -0.000001238 0.000002941 -0.000004480 0.000006263 -0.000002695 0.000004704 -0.000006353 -0.000003510 0.000006370 -0.000006236 -0.000003667 0.000007471 -0.000003986 0.000000700 0.000000953 0.000002582 0.000000318 -0.000004831 -0.000006165 0.000003228 -0.000003930 0.000009233 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS23 PAULAPLA Optimization triflumizole_E CONF150 octanol EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization triflumizole_E CONF150 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF150/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7632 1.3626 1.3519 1.3564 1.421 1.4393 1.407 1.3935 1.3826 1.2704 1.4011 1.3065 1.3903 1.5128 1.0968 1.0938 1.5251 1.0988 1.0928 1.4073 1.4001 1.531 1.0948 1.0953 1.3943 1.5034 1.3894 1.0832 1.3879 1.0812 1.3601 1.0757 1.0949 1.095 1.0934 1.077 1.3908 1.0829 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.852 126.1143 127.3961 106.489 122.3923 105.7471 117.5739 116.122 126.2813 108.2457 112.0192 110.8912 108.6671 109.114 107.8483 113.7172 109.2303 104.6364 110.7902 110.1941 107.9631 121.0397 120.2206 118.5715 111.1947 110.1197 108.6344 109.4122 110.1356 107.2605 120.7108 119.6984 119.5672 121.0093 118.9035 120.087 119.2393 120.3227 120.4376 105.558 121.6618 132.7798 111.2297 111.2497 110.9528 107.789 107.7543 107.6997 111.5735 122.258 126.1613 106.2799 106.1862 112.0358 106.4482 112.6817 112.7127 119.2809 120.1525 120.5664 119.2313 119.5824 121.1862 110.6323 121.491 127.8767 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 16 174.2614 -65.9466 54.5999 74.149 -50.1736 -165.5578 2.8777 -178.7453 -176.8108 1.5661 -179.6657 0.1313 0.0763 179.8733 179.6418 -1.2788 -0.0959 178.9836 -175.9202 5.8876 -107.3418 77.4392 0.0727 -178.9631 -0.0219 179.9815 65.7073 -56.1672 -173.5203 -116.0774 122.0481 4.6949 175.7745 -62.7794 54.4152 -60.7484 60.6977 177.8923 58.667 -179.8869 -62.6923 -175.8204 5.9562 -0.5244 -178.7478 175.671 -4.1704 0.3353 -179.5061 -59.7221 60.4588 -179.6594 178.4194 -61.3997 58.482 60.7552 -179.0639 -59.1821 0.5072 -179.256 178.7329 -1.0303 58.732 178.5291 -60.9659 -119.5119 0.2852 120.7903 -0.1318 179.7374 179.7077 -0.4231 179.8042 -0.2975 -0.4328 179.4655 -0.0355 179.9608 -179.8 0.1963 -179.9913 0.1107 0.14 -179.7579 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00108 0.00196 0.00267 0.00288 0.00415 0.00581 0.00627 0.00759 0.00841 0.01188 0.01572 0.01717 0.01764 0.01959 0.02064 0.02267 0.02565 0.02631 0.02695 0.02782 0.02941 0.03114 0.03609 0.03861 0.04512 0.04530 0.04764 0.04879 0.05260 0.05880 0.05925 0.05985 0.06853 0.07402 0.09814 0.09929 0.10273 0.10664 0.10706 0.11193 0.11228 0.11920 0.11966 0.12058 0.12113 0.12464 0.13658 0.13818 0.14167 0.15511 0.15919 0.16536 0.17835 0.18001 0.18842 0.19291 0.19395 0.20290 0.20699 0.22256 0.23076 0.23328 0.23542 0.23742 0.23889 0.24305 0.24373 0.25104 0.26955 0.27676 0.27958 0.29566 0.31170 0.31337 0.31433 0.32243 0.32335 0.32519 0.32871 0.32924 0.33085 0.33352 0.33691 0.34091 0.34873 0.35350 0.35912 0.36082 0.36386 0.36900 0.37110 0.37717 0.38363 0.38805 0.39274 0.39380 0.40626 0.42248 0.44168 0.45346 0.46136 0.46522 0.47156 0.48936 0.50325 0.51181 0.58153 0.75278 Angle between quadratic step and forces= 74.01 degrees. 1 2 0.00091229 0.00000043 0.00000010 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 3.33198 2.57495 2.55481 2.56313 2.68536 2.71991 2.65878 2.63328 2.61269 2.40065 2.64762 2.46896 2.62723 2.85886 2.07272 2.06697 2.88198 2.07637 2.06511 2.65939 2.64586 2.89311 2.06890 2.06981 2.63479 2.84093 2.62551 2.04687 2.62282 2.04318 2.57029 2.03271 2.06912 2.06930 2.06626 2.03523 2.62828 2.04629 2.03918 1.98709 2.20111 2.22348 1.85858 2.13615 1.84564 2.05205 2.02671 2.20403 1.88924 1.95510 1.93542 1.89660 1.90440 1.88231 1.98474 1.90643 1.82625 1.93365 1.92325 1.88431 2.11254 2.09825 2.06946 1.94071 1.92195 1.89603 1.90960 1.92223 1.87205 2.10680 2.08913 2.08684 2.11201 2.07526 2.09591 2.08112 2.10003 2.10203 1.84233 2.12340 2.31744 1.94132 1.94167 1.93649 1.88127 1.88067 1.87971 1.94732 2.13381 2.20193 1.85493 1.85330 1.95539 1.85787 1.96667 1.96721 2.08184 2.09706 2.10428 2.08098 2.08711 2.11510 1.93090 2.12042 2.23187 3.04144 -1.15098 0.95295 1.29414 -0.87569 -2.88953 0.05023 -3.11969 -3.08593 0.02733 -3.13576 0.00229 0.00133 3.13938 3.13534 -0.02232 -0.00167 3.12385 -3.07039 0.10276 -1.87347 1.35157 0.00127 -3.12350 -0.00038 3.14127 1.14681 -0.98030 -3.02850 -2.02593 2.13014 0.08194 3.06784 -1.09571 0.94972 -1.06026 1.05938 3.10481 1.02393 -3.13962 -1.09419 -3.06865 0.10396 -0.00915 -3.11974 3.06604 -0.07279 0.00585 -3.13297 -1.04235 1.05521 -3.13565 3.11401 -1.07163 1.02070 1.06038 -3.12525 -1.03292 0.00885 -3.12861 3.11948 -0.01798 1.02507 3.11592 -1.06406 -2.08588 0.00498 2.10819 -0.00230 3.13701 3.13649 -0.00738 3.13818 -0.00519 -0.00755 3.13226 -0.00062 3.14091 -3.13810 0.00343 -3.14144 0.00193 0.00244 -3.13737 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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-0.00060 -0.00034 -0.00034 -0.00033 -0.00037 -0.00026 -0.00063 -0.00051 -0.00015 -0.00020 0.00006 0.00001 0.00019 0.00016 -0.00003 -0.00005 0.00002 -0.00010 -0.00014 -0.00018 -0.00001 0.00001 0.00005 0.00002 0.00073 0.00071 0.00070 0.00085 0.00084 0.00082 -0.00006 -0.00007 -0.00007 -0.00008 -0.00009 -0.00008 -0.00007 -0.00008 -0.00008 0.00001 0.00002 0.00005 0.00006 -0.00002 0.00000 -0.00005 -0.00004 -0.00005 -0.00006 -0.00006 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 -0.00005 -0.00001 -0.00002 -0.00002 -0.00003 -0.00013 -0.00012 -0.00012 -0.00012 -0.00011 -0.00011 0.00002 0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00007 -0.00004 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00003 3.33198 2.57495 2.55479 2.56312 2.68538 2.71991 2.65878 2.63328 2.61269 2.40065 2.64763 2.46896 2.62723 2.85887 2.07269 2.06697 2.88197 2.07638 2.06511 2.65939 2.64586 2.89311 2.06890 2.06981 2.63479 2.84094 2.62552 2.04687 2.62282 2.04318 2.57029 2.03271 2.06912 2.06930 2.06626 2.03523 2.62828 2.04629 2.03918 1.98711 2.20112 2.22348 1.85858 2.13610 1.84563 2.05206 2.02672 2.20402 1.88914 1.95511 1.93544 1.89671 1.90440 1.88227 1.98476 1.90641 1.82624 1.93365 1.92325 1.88432 2.11254 2.09825 2.06947 1.94071 1.92195 1.89604 1.90960 1.92223 1.87205 2.10680 2.08913 2.08685 2.11200 2.07525 2.09592 2.08111 2.10003 2.10203 1.84234 2.12340 2.31744 1.94132 1.94167 1.93649 1.88127 1.88067 1.87971 1.94733 2.13381 2.20192 1.85493 1.85330 1.95540 1.85788 1.96667 1.96719 2.08184 2.09706 2.10428 2.08098 2.08710 2.11510 1.93090 2.12042 2.23187 3.04078 -1.15156 0.95234 1.29380 -0.87603 -2.88985 0.04986 -3.11995 -3.08656 0.02682 -3.13591 0.00209 0.00139 3.13939 3.13553 -0.02215 -0.00170 3.12380 -3.07036 0.10266 -1.87361 1.35139 0.00126 -3.12348 -0.00033 3.14129 1.14753 -0.97959 -3.02781 -2.02508 2.13098 0.08276 3.06778 -1.09578 0.94966 -1.06034 1.05929 3.10472 1.02386 -3.13970 -1.09426 -3.06863 0.10398 -0.00910 -3.11968 3.06602 -0.07278 0.00580 -3.13301 -1.04240 1.05515 -3.13571 3.11396 -1.07168 1.02065 1.06033 -3.12530 -1.03298 0.00884 -3.12863 3.11946 -0.01801 1.02494 3.11580 -1.06418 -2.08600 0.00486 2.10807 -0.00228 3.13702 3.13649 -0.00739 3.13816 -0.00522 -0.00757 3.13225 -0.00069 3.14087 -3.13811 0.00344 -3.14142 0.00195 0.00247 -3.13734 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.002664 0.000912 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.487138e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2104.7581199288 38 38 38 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 -0.0393046372 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.087634 0.000000 5.189213 2.171929 0.000000 6.111214 2.174114 2.169302 0.000000 7.309333 4.897249 6.666501 5.990232 0.000000 8.119961 4.056070 5.892139 4.411260 2.942195 0.000000 5.952856 2.961576 4.219234 2.913157 3.380321 2.290876 0.000000 10.334199 5.844347 7.794291 6.228965 4.257448 2.224157 4.497630 0.000000 6.763582 3.211531 4.943151 3.787064 2.377855 1.406966 1.270370 3.581382 0.000000 6.682103 3.482950 5.319208 4.731531 1.421031 2.478417 2.485371 4.215148 1.512842 0.000000 7.570534 5.693640 7.401749 7.070071 1.439312 4.314987 4.636591 5.394724 3.700685 2.396892 0.000000 4.554155 2.973336 3.675287 2.999471 3.817210 3.610978 1.401061 5.835025 2.341754 2.919000 4.797276 0.000000 8.705571 6.059741 7.940545 7.699197 2.482597 4.814368 5.549932 5.438138 4.453752 3.090376 1.525077 5.856369 0.000000 4.022021 2.377789 2.378088 2.382094 4.895428 4.578541 2.444742 6.755247 3.355049 3.771612 5.714592 1.407286 6.608893 0.000000 4.022996 4.278191 4.790643 4.313710 3.857337 4.380985 2.428596 6.542021 3.132675 3.411491 4.654032 1.400131 5.956227 2.413610 0.000000 2.724959 3.446592 2.712902 3.458465 5.782238 5.894823 3.718079 8.092825 4.601365 4.781460 6.381094 2.434872 7.343635 1.394273 2.789160 0.000000 8.744007 4.693570 6.279093 4.434389 4.237048 1.393473 2.816890 2.261736 2.496484 3.814046 5.643527 4.211600 6.171097 5.117171 5.018386 6.462719 0.000000 9.307666 7.273828 9.026661 9.019814 3.819425 6.337163 6.928496 6.894309 5.903760 4.476445 2.521506 7.058751 1.530968 7.731845 6.998549 8.281690 7.692715 0.000000 9.237479 4.924390 6.941829 5.595842 3.036143 1.382577 3.602757 1.306515 2.500769 2.924480 4.193568 4.835540 4.319356 5.769813 5.515180 7.059711 2.224171 5.823916 0.000000 5.224292 1.362605 1.351946 1.356351 5.486599 4.579573 2.879404 6.553809 3.624561 4.160545 6.363236 2.517311 6.982046 1.503353 3.793431 2.504529 4.990503 8.181764 5.688547 0.000000 2.732136 4.955076 4.969972 4.990274 4.930480 5.738551 3.703689 7.911324 4.438276 4.500715 5.449118 2.427969 6.760844 2.789314 1.389363 2.420731 6.379948 7.600891 6.849267 4.292436 0.000000 1.763206 4.606341 4.100684 4.631537 5.784860 6.366683 4.189934 8.585478 5.023767 5.073945 6.254367 2.790950 7.403375 2.400179 2.398941 1.387938 6.985775 8.214051 7.511857 3.776481 1.390823 0.000000 10.061976 5.715625 7.429827 5.604503 4.843741 2.192815 4.117795 1.390269 3.561277 4.625702 6.156963 5.516060 6.449414 6.412112 6.280666 7.771572 1.360137 7.950682 2.150755 6.180925 7.658604 8.300831 0.000000 7.384325 3.357535 5.397613 4.927435 2.095494 2.716800 3.177967 4.072129 2.133997 1.096835 2.739415 3.706443 2.853003 4.295433 4.394680 5.339297 4.063425 4.262890 2.806219 4.343400 5.418650 5.815527 4.675135 0.000000 5.705107 3.228559 4.783125 4.581761 2.079479 3.385381 2.624117 5.272607 2.137466 1.093793 2.635436 2.491509 3.473199 3.147478 2.871763 3.942856 4.620676 4.633005 3.995458 3.752883 3.725751 4.175296 5.574157 1.770550 0.000000 6.711505 5.475795 6.967241 6.919282 2.078625 4.860272 4.679369 6.228805 3.959987 2.585136 1.098770 4.519114 2.173184 5.280670 4.265991 5.743143 6.189401 2.784534 4.968355 6.048664 4.825231 5.531326 6.871997 3.007548 2.342250 0.000000 8.020747 6.662785 8.312013 7.879780 2.015130 4.868316 5.257726 5.779002 4.372471 3.273090 1.092811 5.420512 2.161188 6.462698 5.050302 7.073066 6.098381 2.756426 4.693403 7.234979 5.807084 6.773699 6.539189 3.736048 3.533140 1.772615 0.000000 8.502346 5.315497 7.228496 7.118387 2.776211 4.648896 5.307500 5.366063 4.234467 2.847611 2.161750 5.607571 1.094815 6.170857 5.928989 6.937794 6.020779 2.157925 4.211198 6.356137 6.723354 7.180800 6.344308 2.282949 3.170664 2.515977 3.067716 0.000000 9.537983 6.495443 8.495476 8.011616 2.691462 4.611657 5.777487 4.800335 4.577014 3.444999 2.143134 6.313351 1.095297 7.167968 6.475272 8.036128 5.880908 2.167495 3.843115 7.454137 7.422568 8.140588 5.940349 3.148602 4.094930 3.064915 2.495044 1.763494 0.000000 4.879697 4.996334 5.759568 5.033667 3.444623 4.159880 2.643074 6.174102 3.093578 3.385875 4.297475 2.144673 5.702471 3.393120 1.083159 3.872304 4.783331 6.752153 5.198655 4.659205 2.147655 3.383733 5.952830 4.463521 3.099555 4.083629 4.494150 5.857809 6.109869 0.000000 2.861731 3.685913 2.349849 3.689938 6.692412 6.707522 4.594005 8.860801 5.456488 5.602135 7.227832 3.415059 8.075154 2.152944 3.870335 1.081202 7.240965 8.960219 7.846817 2.708024 3.399493 2.148446 8.530022 6.019990 4.747360 6.545381 7.979041 7.569377 8.803122 4.953486 0.000000 8.301926 4.631383 5.894331 3.892506 4.813539 2.161570 2.608190 3.321157 2.796109 4.277276 6.244850 3.902045 6.927454 4.733829 4.726690 6.038297 1.075663 8.434534 3.247806 4.636942 6.027662 6.573360 2.234811 4.661807 4.895501 6.657051 6.696236 6.756639 6.747133 4.581651 6.795706 0.000000 9.713349 8.083998 9.817764 9.701843 4.107867 6.758909 7.396761 7.223554 6.382197 5.034196 2.782926 7.535358 2.180995 8.336497 7.309553 8.862011 8.065755 1.094931 6.220392 8.909621 7.901934 8.653976 8.279386 4.989110 5.230532 3.146409 2.567810 3.076525 2.526736 6.921834 9.610454 8.809971 0.000000 8.682292 7.158190 8.730714 8.964584 4.153916 6.774581 7.022033 7.605689 6.129178 4.634452 2.789075 6.939441 2.181319 7.481122 6.814384 7.863678 8.158232 1.095028 6.447711 7.999628 7.232586 7.741444 8.566012 4.484391 4.530095 2.602864 3.120908 2.520087 3.083886 6.685121 8.479207 8.805676 1.769341 0.000000 10.198050 7.750185 9.565418 9.595636 4.644191 6.888297 7.662833 7.201551 6.580067 5.178930 3.476465 7.872668 2.176388 8.471184 7.934289 9.063884 8.225042 1.093419 6.220803 8.771339 8.563982 9.100624 8.357336 4.762670 5.404035 3.788114 3.760974 2.496319 2.511926 7.727922 9.679330 9.032967 1.767651 1.767114 0.000000 9.278037 5.090366 7.191440 6.125656 2.572219 2.158920 4.063108 2.127785 2.819587 2.647042 3.455998 5.110258 3.336180 6.011731 5.694126 7.216165 3.253389 4.816274 1.076998 5.993700 6.950510 7.612343 3.201939 2.332080 3.724470 4.303406 4.004176 3.250514 2.807347 5.380961 7.992218 4.229916 5.246925 5.491994 5.160876 0.000000 2.875451 6.006734 6.023601 6.046923 5.351503 6.463729 4.574053 8.566114 5.212902 5.176072 5.721288 3.407479 7.119413 3.872164 2.148092 3.401461 7.109680 7.821635 7.510199 5.375250 1.082851 2.153770 8.347045 6.147332 4.428897 5.067923 5.898451 7.221904 7.792824 2.476296 4.293113 6.778408 7.992901 7.421007 8.839552 7.565234 0.000000 10.922129 6.568990 8.169481 6.231468 5.891078 3.249181 5.010234 2.159770 4.584602 5.700197 7.198579 6.402871 7.468009 7.260636 7.164517 8.619495 2.194686 8.953424 3.173550 6.962433 8.533563 9.168219 1.079089 5.739433 6.633734 7.934284 7.528982 7.376217 6.897734 6.820805 9.351918 2.753936 9.249614 9.604187 9.325792 4.186554 9.210895 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2755332 0.1484363 0.1154549 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= 604 RedAO= T EigKep= 1.53D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.68D-07 NBFU= 602 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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21366768737 -1580.21366769 1 1.574843587206e+03 -7.925112370252e+03 2.665338200952e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11766 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= 770000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 2.96D+02 6.56D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 4.59D+01 1.42D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 5.26D-01 5.96D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 3.26D-03 5.44D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 8.93D-06 2.96D-04. 103 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 2.04D-08 1.38D-05. 48 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 3.06D-11 4.64D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 4.57D-14 2.45D-08. 1 vectors produced by pass 8 Test12= 4.57D-14 1.00D-09 XBig12= 7.06D-17 1.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.04D-14 Solved reduced A of dimension 725 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 378.823 -46.837 275.130 -2.497 -8.208 227.413 398.398 -43.508 299.464 -6.240 -12.545 264.181 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT87030.200S Sun Dec 19 14:27:50 2021 -4.47087909e-01 2.18774920e+00 -1.05802699e-02 3.78822619e+02 -4.68372645e+01 2.75129666e+02 -2.49659560e+00 -8.20774298e+00 2.27413325e+02 -4.4608 -0.0019 -0.0009 0.0004 2.5754 9.2485 12.3860 21.0465 37.0221 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.8780 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-0.000002695 0.000004704 -0.000006353 -0.000003510 0.000006370 -0.000006236 -0.000003667 0.000007471 -0.000003986 0.000000699 0.000000953 0.000002582 0.000000319 -0.000004834 -0.000006163 0.000003227 -0.000003929 0.000009234 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 19-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF15 #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 triflumizole_E CONF150 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2104.7581199288 38 38 38 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 -0.0393046372 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.087634 0.000000 5.189213 2.171929 0.000000 6.111214 2.174114 2.169302 0.000000 7.309333 4.897249 6.666501 5.990232 0.000000 8.119961 4.056070 5.892139 4.411260 2.942195 0.000000 5.952856 2.961576 4.219234 2.913157 3.380321 2.290876 0.000000 10.334199 5.844347 7.794291 6.228965 4.257448 2.224157 4.497630 0.000000 6.763582 3.211531 4.943151 3.787064 2.377855 1.406966 1.270370 3.581382 0.000000 6.682103 3.482950 5.319208 4.731531 1.421031 2.478417 2.485371 4.215148 1.512842 0.000000 7.570534 5.693640 7.401749 7.070071 1.439312 4.314987 4.636591 5.394724 3.700685 2.396892 0.000000 4.554155 2.973336 3.675287 2.999471 3.817210 3.610978 1.401061 5.835025 2.341754 2.919000 4.797276 0.000000 8.705571 6.059741 7.940545 7.699197 2.482597 4.814368 5.549932 5.438138 4.453752 3.090376 1.525077 5.856369 0.000000 4.022021 2.377789 2.378088 2.382094 4.895428 4.578541 2.444742 6.755247 3.355049 3.771612 5.714592 1.407286 6.608893 0.000000 4.022996 4.278191 4.790643 4.313710 3.857337 4.380985 2.428596 6.542021 3.132675 3.411491 4.654032 1.400131 5.956227 2.413610 0.000000 2.724959 3.446592 2.712902 3.458465 5.782238 5.894823 3.718079 8.092825 4.601365 4.781460 6.381094 2.434872 7.343635 1.394273 2.789160 0.000000 8.744007 4.693570 6.279093 4.434389 4.237048 1.393473 2.816890 2.261736 2.496484 3.814046 5.643527 4.211600 6.171097 5.117171 5.018386 6.462719 0.000000 9.307666 7.273828 9.026661 9.019814 3.819425 6.337163 6.928496 6.894309 5.903760 4.476445 2.521506 7.058751 1.530968 7.731845 6.998549 8.281690 7.692715 0.000000 9.237479 4.924390 6.941829 5.595842 3.036143 1.382577 3.602757 1.306515 2.500769 2.924480 4.193568 4.835540 4.319356 5.769813 5.515180 7.059711 2.224171 5.823916 0.000000 5.224292 1.362605 1.351946 1.356351 5.486599 4.579573 2.879404 6.553809 3.624561 4.160545 6.363236 2.517311 6.982046 1.503353 3.793431 2.504529 4.990503 8.181764 5.688547 0.000000 2.732136 4.955076 4.969972 4.990274 4.930480 5.738551 3.703689 7.911324 4.438276 4.500715 5.449118 2.427969 6.760844 2.789314 1.389363 2.420731 6.379948 7.600891 6.849267 4.292436 0.000000 1.763206 4.606341 4.100684 4.631537 5.784860 6.366683 4.189934 8.585478 5.023767 5.073945 6.254367 2.790950 7.403375 2.400179 2.398941 1.387938 6.985775 8.214051 7.511857 3.776481 1.390823 0.000000 10.061976 5.715625 7.429827 5.604503 4.843741 2.192815 4.117795 1.390269 3.561277 4.625702 6.156963 5.516060 6.449414 6.412112 6.280666 7.771572 1.360137 7.950682 2.150755 6.180925 7.658604 8.300831 0.000000 7.384325 3.357535 5.397613 4.927435 2.095494 2.716800 3.177967 4.072129 2.133997 1.096835 2.739415 3.706443 2.853003 4.295433 4.394680 5.339297 4.063425 4.262890 2.806219 4.343400 5.418650 5.815527 4.675135 0.000000 5.705107 3.228559 4.783125 4.581761 2.079479 3.385381 2.624117 5.272607 2.137466 1.093793 2.635436 2.491509 3.473199 3.147478 2.871763 3.942856 4.620676 4.633005 3.995458 3.752883 3.725751 4.175296 5.574157 1.770550 0.000000 6.711505 5.475795 6.967241 6.919282 2.078625 4.860272 4.679369 6.228805 3.959987 2.585136 1.098770 4.519114 2.173184 5.280670 4.265991 5.743143 6.189401 2.784534 4.968355 6.048664 4.825231 5.531326 6.871997 3.007548 2.342250 0.000000 8.020747 6.662785 8.312013 7.879780 2.015130 4.868316 5.257726 5.779002 4.372471 3.273090 1.092811 5.420512 2.161188 6.462698 5.050302 7.073066 6.098381 2.756426 4.693403 7.234979 5.807084 6.773699 6.539189 3.736048 3.533140 1.772615 0.000000 8.502346 5.315497 7.228496 7.118387 2.776211 4.648896 5.307500 5.366063 4.234467 2.847611 2.161750 5.607571 1.094815 6.170857 5.928989 6.937794 6.020779 2.157925 4.211198 6.356137 6.723354 7.180800 6.344308 2.282949 3.170664 2.515977 3.067716 0.000000 9.537983 6.495443 8.495476 8.011616 2.691462 4.611657 5.777487 4.800335 4.577014 3.444999 2.143134 6.313351 1.095297 7.167968 6.475272 8.036128 5.880908 2.167495 3.843115 7.454137 7.422568 8.140588 5.940349 3.148602 4.094930 3.064915 2.495044 1.763494 0.000000 4.879697 4.996334 5.759568 5.033667 3.444623 4.159880 2.643074 6.174102 3.093578 3.385875 4.297475 2.144673 5.702471 3.393120 1.083159 3.872304 4.783331 6.752153 5.198655 4.659205 2.147655 3.383733 5.952830 4.463521 3.099555 4.083629 4.494150 5.857809 6.109869 0.000000 2.861731 3.685913 2.349849 3.689938 6.692412 6.707522 4.594005 8.860801 5.456488 5.602135 7.227832 3.415059 8.075154 2.152944 3.870335 1.081202 7.240965 8.960219 7.846817 2.708024 3.399493 2.148446 8.530022 6.019990 4.747360 6.545381 7.979041 7.569377 8.803122 4.953486 0.000000 8.301926 4.631383 5.894331 3.892506 4.813539 2.161570 2.608190 3.321157 2.796109 4.277276 6.244850 3.902045 6.927454 4.733829 4.726690 6.038297 1.075663 8.434534 3.247806 4.636942 6.027662 6.573360 2.234811 4.661807 4.895501 6.657051 6.696236 6.756639 6.747133 4.581651 6.795706 0.000000 9.713349 8.083998 9.817764 9.701843 4.107867 6.758909 7.396761 7.223554 6.382197 5.034196 2.782926 7.535358 2.180995 8.336497 7.309553 8.862011 8.065755 1.094931 6.220392 8.909621 7.901934 8.653976 8.279386 4.989110 5.230532 3.146409 2.567810 3.076525 2.526736 6.921834 9.610454 8.809971 0.000000 8.682292 7.158190 8.730714 8.964584 4.153916 6.774581 7.022033 7.605689 6.129178 4.634452 2.789075 6.939441 2.181319 7.481122 6.814384 7.863678 8.158232 1.095028 6.447711 7.999628 7.232586 7.741444 8.566012 4.484391 4.530095 2.602864 3.120908 2.520087 3.083886 6.685121 8.479207 8.805676 1.769341 0.000000 10.198050 7.750185 9.565418 9.595636 4.644191 6.888297 7.662833 7.201551 6.580067 5.178930 3.476465 7.872668 2.176388 8.471184 7.934289 9.063884 8.225042 1.093419 6.220803 8.771339 8.563982 9.100624 8.357336 4.762670 5.404035 3.788114 3.760974 2.496319 2.511926 7.727922 9.679330 9.032967 1.767651 1.767114 0.000000 9.278037 5.090366 7.191440 6.125656 2.572219 2.158920 4.063108 2.127785 2.819587 2.647042 3.455998 5.110258 3.336180 6.011731 5.694126 7.216165 3.253389 4.816274 1.076998 5.993700 6.950510 7.612343 3.201939 2.332080 3.724470 4.303406 4.004176 3.250514 2.807347 5.380961 7.992218 4.229916 5.246925 5.491994 5.160876 0.000000 2.875451 6.006734 6.023601 6.046923 5.351503 6.463729 4.574053 8.566114 5.212902 5.176072 5.721288 3.407479 7.119413 3.872164 2.148092 3.401461 7.109680 7.821635 7.510199 5.375250 1.082851 2.153770 8.347045 6.147332 4.428897 5.067923 5.898451 7.221904 7.792824 2.476296 4.293113 6.778408 7.992901 7.421007 8.839552 7.565234 0.000000 10.922129 6.568990 8.169481 6.231468 5.891078 3.249181 5.010234 2.159770 4.584602 5.700197 7.198579 6.402871 7.468009 7.260636 7.164517 8.619495 2.194686 8.953424 3.173550 6.962433 8.533563 9.168219 1.079089 5.739433 6.633734 7.934284 7.528982 7.376217 6.897734 6.820805 9.351918 2.753936 9.249614 9.604187 9.325792 4.186554 9.210895 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2755332 0.1484363 0.1154549 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= 604 RedAO= T EigKep= 1.53D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.68D-07 NBFU= 602 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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21366768732 -1580.21366769 1 1.574843587751e+03 -7.925112370441e+03 2.665338200597e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 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. PT812.500S Sun Dec 19 14:28:47 2021 GINC-BELVIS23 PAULAPLA 19-Dec-2021 0 Wavefunction triflumizole_E CONF150 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2136677 RMSD=3.226e-09 Dipole=-0.5631472,2.0650141,0.6362605 Quadrupole=-15.9552511,6.542981,9.4122701,6.4770569,6.6425087,3.6561856 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.086216601 1.6814392371 -0.2450852158 0 -0.5249378025 -1.9136159583 1.5796351237 0 -2.6038343909 -2.535040445 1.4832108657 0 -1.2410509338 -3.0667863023 -0.1186437308 0 2.2177083508 1.8226161364 -0.0019803451 0 2.5642045075 -0.9664782603 -0.8722689401 0 0.287837394 -0.7579421538 -1.0231995679 0 4.7258353011 -1.4842745353 -0.9504708232 0 1.3629379898 -0.3421306094 -0.4892516715 0 1.480944151 0.7438798031 0.557336943 0 2.2912299756 2.9806436505 0.8495978078 0 -0.9532343614 -0.1552008963 -0.7794460595 0 3.2396676348 2.8132732678 2.0321006239 0 -1.9230899111 -0.7886161955 0.019691144 0 -1.2884194562 1.0483634928 -1.4114669437 0 -3.1868784635 -0.224057563 0.1873491153 0 2.6995315248 -1.9690549614 -1.8305449089 0 3.3535061338 4.1098666138 2.8381700901 0 3.8324761854 -0.7206024983 -0.3797727702 0 -1.5812620956 -2.0672184307 0.7327131163 0 -2.5471914232 1.6143308748 -1.2517712498 0 -3.486217302 0.9703566337 -0.4530741521 0 4.0259040883 -2.2687761778 -1.8601417275 0 1.9733694999 0.3253541983 1.4435647865 0 0.4786122708 1.0675486214 0.852215001 0 1.2808992028 3.2414267412 1.1938645741 0 2.6418563369 3.7826924807 0.195369368 0 2.8883794479 2.0081951973 2.6856039012 0 4.2236263537 2.5177063579 1.6524412443 0 -0.5487053215 1.5363252305 -2.0343237128 0 -3.9232430856 -0.7099521163 0.8123863095 0 1.8518748724 -2.3515125788 -2.3711522541 0 3.7299904206 4.9302548671 2.2184148227 0 2.3814990287 4.4135496492 3.2407424351 0 4.0388765459 3.9872444886 3.6812578166 0 4.0225469099 0.0281755362 0.3706464076 0 -2.7901935671 2.5479036513 -1.7436640902 0 4.526505541 -2.9990508979 -2.4770121061 Gaussian 16 19-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF15 #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 triflumizole_E CONF150 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2104.7581199288 38 38 38 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 -0.0393046372 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.087634 0.000000 5.189213 2.171929 0.000000 6.111214 2.174114 2.169302 0.000000 7.309333 4.897249 6.666501 5.990232 0.000000 8.119961 4.056070 5.892139 4.411260 2.942195 0.000000 5.952856 2.961576 4.219234 2.913157 3.380321 2.290876 0.000000 10.334199 5.844347 7.794291 6.228965 4.257448 2.224157 4.497630 0.000000 6.763582 3.211531 4.943151 3.787064 2.377855 1.406966 1.270370 3.581382 0.000000 6.682103 3.482950 5.319208 4.731531 1.421031 2.478417 2.485371 4.215148 1.512842 0.000000 7.570534 5.693640 7.401749 7.070071 1.439312 4.314987 4.636591 5.394724 3.700685 2.396892 0.000000 4.554155 2.973336 3.675287 2.999471 3.817210 3.610978 1.401061 5.835025 2.341754 2.919000 4.797276 0.000000 8.705571 6.059741 7.940545 7.699197 2.482597 4.814368 5.549932 5.438138 4.453752 3.090376 1.525077 5.856369 0.000000 4.022021 2.377789 2.378088 2.382094 4.895428 4.578541 2.444742 6.755247 3.355049 3.771612 5.714592 1.407286 6.608893 0.000000 4.022996 4.278191 4.790643 4.313710 3.857337 4.380985 2.428596 6.542021 3.132675 3.411491 4.654032 1.400131 5.956227 2.413610 0.000000 2.724959 3.446592 2.712902 3.458465 5.782238 5.894823 3.718079 8.092825 4.601365 4.781460 6.381094 2.434872 7.343635 1.394273 2.789160 0.000000 8.744007 4.693570 6.279093 4.434389 4.237048 1.393473 2.816890 2.261736 2.496484 3.814046 5.643527 4.211600 6.171097 5.117171 5.018386 6.462719 0.000000 9.307666 7.273828 9.026661 9.019814 3.819425 6.337163 6.928496 6.894309 5.903760 4.476445 2.521506 7.058751 1.530968 7.731845 6.998549 8.281690 7.692715 0.000000 9.237479 4.924390 6.941829 5.595842 3.036143 1.382577 3.602757 1.306515 2.500769 2.924480 4.193568 4.835540 4.319356 5.769813 5.515180 7.059711 2.224171 5.823916 0.000000 5.224292 1.362605 1.351946 1.356351 5.486599 4.579573 2.879404 6.553809 3.624561 4.160545 6.363236 2.517311 6.982046 1.503353 3.793431 2.504529 4.990503 8.181764 5.688547 0.000000 2.732136 4.955076 4.969972 4.990274 4.930480 5.738551 3.703689 7.911324 4.438276 4.500715 5.449118 2.427969 6.760844 2.789314 1.389363 2.420731 6.379948 7.600891 6.849267 4.292436 0.000000 1.763206 4.606341 4.100684 4.631537 5.784860 6.366683 4.189934 8.585478 5.023767 5.073945 6.254367 2.790950 7.403375 2.400179 2.398941 1.387938 6.985775 8.214051 7.511857 3.776481 1.390823 0.000000 10.061976 5.715625 7.429827 5.604503 4.843741 2.192815 4.117795 1.390269 3.561277 4.625702 6.156963 5.516060 6.449414 6.412112 6.280666 7.771572 1.360137 7.950682 2.150755 6.180925 7.658604 8.300831 0.000000 7.384325 3.357535 5.397613 4.927435 2.095494 2.716800 3.177967 4.072129 2.133997 1.096835 2.739415 3.706443 2.853003 4.295433 4.394680 5.339297 4.063425 4.262890 2.806219 4.343400 5.418650 5.815527 4.675135 0.000000 5.705107 3.228559 4.783125 4.581761 2.079479 3.385381 2.624117 5.272607 2.137466 1.093793 2.635436 2.491509 3.473199 3.147478 2.871763 3.942856 4.620676 4.633005 3.995458 3.752883 3.725751 4.175296 5.574157 1.770550 0.000000 6.711505 5.475795 6.967241 6.919282 2.078625 4.860272 4.679369 6.228805 3.959987 2.585136 1.098770 4.519114 2.173184 5.280670 4.265991 5.743143 6.189401 2.784534 4.968355 6.048664 4.825231 5.531326 6.871997 3.007548 2.342250 0.000000 8.020747 6.662785 8.312013 7.879780 2.015130 4.868316 5.257726 5.779002 4.372471 3.273090 1.092811 5.420512 2.161188 6.462698 5.050302 7.073066 6.098381 2.756426 4.693403 7.234979 5.807084 6.773699 6.539189 3.736048 3.533140 1.772615 0.000000 8.502346 5.315497 7.228496 7.118387 2.776211 4.648896 5.307500 5.366063 4.234467 2.847611 2.161750 5.607571 1.094815 6.170857 5.928989 6.937794 6.020779 2.157925 4.211198 6.356137 6.723354 7.180800 6.344308 2.282949 3.170664 2.515977 3.067716 0.000000 9.537983 6.495443 8.495476 8.011616 2.691462 4.611657 5.777487 4.800335 4.577014 3.444999 2.143134 6.313351 1.095297 7.167968 6.475272 8.036128 5.880908 2.167495 3.843115 7.454137 7.422568 8.140588 5.940349 3.148602 4.094930 3.064915 2.495044 1.763494 0.000000 4.879697 4.996334 5.759568 5.033667 3.444623 4.159880 2.643074 6.174102 3.093578 3.385875 4.297475 2.144673 5.702471 3.393120 1.083159 3.872304 4.783331 6.752153 5.198655 4.659205 2.147655 3.383733 5.952830 4.463521 3.099555 4.083629 4.494150 5.857809 6.109869 0.000000 2.861731 3.685913 2.349849 3.689938 6.692412 6.707522 4.594005 8.860801 5.456488 5.602135 7.227832 3.415059 8.075154 2.152944 3.870335 1.081202 7.240965 8.960219 7.846817 2.708024 3.399493 2.148446 8.530022 6.019990 4.747360 6.545381 7.979041 7.569377 8.803122 4.953486 0.000000 8.301926 4.631383 5.894331 3.892506 4.813539 2.161570 2.608190 3.321157 2.796109 4.277276 6.244850 3.902045 6.927454 4.733829 4.726690 6.038297 1.075663 8.434534 3.247806 4.636942 6.027662 6.573360 2.234811 4.661807 4.895501 6.657051 6.696236 6.756639 6.747133 4.581651 6.795706 0.000000 9.713349 8.083998 9.817764 9.701843 4.107867 6.758909 7.396761 7.223554 6.382197 5.034196 2.782926 7.535358 2.180995 8.336497 7.309553 8.862011 8.065755 1.094931 6.220392 8.909621 7.901934 8.653976 8.279386 4.989110 5.230532 3.146409 2.567810 3.076525 2.526736 6.921834 9.610454 8.809971 0.000000 8.682292 7.158190 8.730714 8.964584 4.153916 6.774581 7.022033 7.605689 6.129178 4.634452 2.789075 6.939441 2.181319 7.481122 6.814384 7.863678 8.158232 1.095028 6.447711 7.999628 7.232586 7.741444 8.566012 4.484391 4.530095 2.602864 3.120908 2.520087 3.083886 6.685121 8.479207 8.805676 1.769341 0.000000 10.198050 7.750185 9.565418 9.595636 4.644191 6.888297 7.662833 7.201551 6.580067 5.178930 3.476465 7.872668 2.176388 8.471184 7.934289 9.063884 8.225042 1.093419 6.220803 8.771339 8.563982 9.100624 8.357336 4.762670 5.404035 3.788114 3.760974 2.496319 2.511926 7.727922 9.679330 9.032967 1.767651 1.767114 0.000000 9.278037 5.090366 7.191440 6.125656 2.572219 2.158920 4.063108 2.127785 2.819587 2.647042 3.455998 5.110258 3.336180 6.011731 5.694126 7.216165 3.253389 4.816274 1.076998 5.993700 6.950510 7.612343 3.201939 2.332080 3.724470 4.303406 4.004176 3.250514 2.807347 5.380961 7.992218 4.229916 5.246925 5.491994 5.160876 0.000000 2.875451 6.006734 6.023601 6.046923 5.351503 6.463729 4.574053 8.566114 5.212902 5.176072 5.721288 3.407479 7.119413 3.872164 2.148092 3.401461 7.109680 7.821635 7.510199 5.375250 1.082851 2.153770 8.347045 6.147332 4.428897 5.067923 5.898451 7.221904 7.792824 2.476296 4.293113 6.778408 7.992901 7.421007 8.839552 7.565234 0.000000 10.922129 6.568990 8.169481 6.231468 5.891078 3.249181 5.010234 2.159770 4.584602 5.700197 7.198579 6.402871 7.468009 7.260636 7.164517 8.619495 2.194686 8.953424 3.173550 6.962433 8.533563 9.168219 1.079089 5.739433 6.633734 7.934284 7.528982 7.376217 6.897734 6.820805 9.351918 2.753936 9.249614 9.604187 9.325792 4.186554 9.210895 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2755332 0.1484363 0.1154549 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= 604 RedAO= T EigKep= 1.53D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.68D-07 NBFU= 602 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= 622 622 622 622 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21366768732 -1580.21366769 1 1.574843587751e+03 -7.925112370441e+03 2.665338200597e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774070521 LenY= 3773676765 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.0481 306.28 0.0916 0.000 89 90 0.67701 89 91 -0.10124 -1580.06490429 2 Singlet-A 4.3985 281.88 0.0577 0.000 88 90 0.68767 3 Singlet-A 4.6714 265.41 0.0425 0.000 85 90 0.10581 85 92 0.19365 88 91 -0.10707 89 91 0.64496 4 Singlet-A 4.9132 252.35 0.0047 0.000 87 90 0.68426 87 91 -0.12206 5 Singlet-A 5.0560 245.22 0.0167 0.000 88 91 0.68087 89 91 0.12240 6 Singlet-A 5.1668 239.96 0.5683 0.000 85 90 -0.21670 86 90 -0.32061 89 92 0.57118 7 Singlet-A 5.3544 231.56 0.0032 0.000 84 90 0.64504 84 91 -0.19911 86 90 0.11857 8 Singlet-A 5.3701 230.88 0.0027 0.000 85 90 0.12037 88 92 0.67609 9 Singlet-A 5.4306 228.31 0.2020 0.000 85 90 -0.40298 86 90 0.50616 88 92 0.13947 89 92 0.13565 10 Singlet-A 5.5477 223.49 0.0320 0.000 85 90 0.47582 85 91 -0.22995 86 90 0.28675 86 91 0.10577 89 92 0.30098 PT35603.100S Sun Dec 19 15:06:05 2021 GINC-BELVIS23 PAULAPLA 19-Dec-2021 0 Electronic spectrum triflumizole_E CONF150 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2136677 RMSD=4.383e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.086216601 1.6814392371 -0.2450852158 0 -0.5249378025 -1.9136159583 1.5796351237 0 -2.6038343909 -2.535040445 1.4832108657 0 -1.2410509338 -3.0667863023 -0.1186437308 0 2.2177083508 1.8226161364 -0.0019803451 0 2.5642045075 -0.9664782603 -0.8722689401 0 0.287837394 -0.7579421538 -1.0231995679 0 4.7258353011 -1.4842745353 -0.9504708232 0 1.3629379898 -0.3421306094 -0.4892516715 0 1.480944151 0.7438798031 0.557336943 0 2.2912299756 2.9806436505 0.8495978078 0 -0.9532343614 -0.1552008963 -0.7794460595 0 3.2396676348 2.8132732678 2.0321006239 0 -1.9230899111 -0.7886161955 0.019691144 0 -1.2884194562 1.0483634928 -1.4114669437 0 -3.1868784635 -0.224057563 0.1873491153 0 2.6995315248 -1.9690549614 -1.8305449089 0 3.3535061338 4.1098666138 2.8381700901 0 3.8324761854 -0.7206024983 -0.3797727702 0 -1.5812620956 -2.0672184307 0.7327131163 0 -2.5471914232 1.6143308748 -1.2517712498 0 -3.486217302 0.9703566337 -0.4530741521 0 4.0259040883 -2.2687761778 -1.8601417275 0 1.9733694999 0.3253541983 1.4435647865 0 0.4786122708 1.0675486214 0.852215001 0 1.2808992028 3.2414267412 1.1938645741 0 2.6418563369 3.7826924807 0.195369368 0 2.8883794479 2.0081951973 2.6856039012 0 4.2236263537 2.5177063579 1.6524412443 0 -0.5487053215 1.5363252305 -2.0343237128 0 -3.9232430856 -0.7099521163 0.8123863095 0 1.8518748724 -2.3515125788 -2.3711522541 0 3.7299904206 4.9302548671 2.2184148227 0 2.3814990287 4.4135496492 3.2407424351 0 4.0388765459 3.9872444886 3.6812578166 0 4.0225469099 0.0281755362 0.3706464076 0 -2.7901935671 2.5479036513 -1.7436640902 0 4.526505541 -2.9990508979 -2.4770121061 Gaussian 16 19-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF15 #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 triflumizole_E CONF150 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1178 A 1040 A 1040 1516 1178 89 89 2104.7581199288 38 38 38 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 -0.0393046372 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.087634 0.000000 5.189213 2.171929 0.000000 6.111214 2.174114 2.169302 0.000000 7.309333 4.897249 6.666501 5.990232 0.000000 8.119961 4.056070 5.892139 4.411260 2.942195 0.000000 5.952856 2.961576 4.219234 2.913157 3.380321 2.290876 0.000000 10.334199 5.844347 7.794291 6.228965 4.257448 2.224157 4.497630 0.000000 6.763582 3.211531 4.943151 3.787064 2.377855 1.406966 1.270370 3.581382 0.000000 6.682103 3.482950 5.319208 4.731531 1.421031 2.478417 2.485371 4.215148 1.512842 0.000000 7.570534 5.693640 7.401749 7.070071 1.439312 4.314987 4.636591 5.394724 3.700685 2.396892 0.000000 4.554155 2.973336 3.675287 2.999471 3.817210 3.610978 1.401061 5.835025 2.341754 2.919000 4.797276 0.000000 8.705571 6.059741 7.940545 7.699197 2.482597 4.814368 5.549932 5.438138 4.453752 3.090376 1.525077 5.856369 0.000000 4.022021 2.377789 2.378088 2.382094 4.895428 4.578541 2.444742 6.755247 3.355049 3.771612 5.714592 1.407286 6.608893 0.000000 4.022996 4.278191 4.790643 4.313710 3.857337 4.380985 2.428596 6.542021 3.132675 3.411491 4.654032 1.400131 5.956227 2.413610 0.000000 2.724959 3.446592 2.712902 3.458465 5.782238 5.894823 3.718079 8.092825 4.601365 4.781460 6.381094 2.434872 7.343635 1.394273 2.789160 0.000000 8.744007 4.693570 6.279093 4.434389 4.237048 1.393473 2.816890 2.261736 2.496484 3.814046 5.643527 4.211600 6.171097 5.117171 5.018386 6.462719 0.000000 9.307666 7.273828 9.026661 9.019814 3.819425 6.337163 6.928496 6.894309 5.903760 4.476445 2.521506 7.058751 1.530968 7.731845 6.998549 8.281690 7.692715 0.000000 9.237479 4.924390 6.941829 5.595842 3.036143 1.382577 3.602757 1.306515 2.500769 2.924480 4.193568 4.835540 4.319356 5.769813 5.515180 7.059711 2.224171 5.823916 0.000000 5.224292 1.362605 1.351946 1.356351 5.486599 4.579573 2.879404 6.553809 3.624561 4.160545 6.363236 2.517311 6.982046 1.503353 3.793431 2.504529 4.990503 8.181764 5.688547 0.000000 2.732136 4.955076 4.969972 4.990274 4.930480 5.738551 3.703689 7.911324 4.438276 4.500715 5.449118 2.427969 6.760844 2.789314 1.389363 2.420731 6.379948 7.600891 6.849267 4.292436 0.000000 1.763206 4.606341 4.100684 4.631537 5.784860 6.366683 4.189934 8.585478 5.023767 5.073945 6.254367 2.790950 7.403375 2.400179 2.398941 1.387938 6.985775 8.214051 7.511857 3.776481 1.390823 0.000000 10.061976 5.715625 7.429827 5.604503 4.843741 2.192815 4.117795 1.390269 3.561277 4.625702 6.156963 5.516060 6.449414 6.412112 6.280666 7.771572 1.360137 7.950682 2.150755 6.180925 7.658604 8.300831 0.000000 7.384325 3.357535 5.397613 4.927435 2.095494 2.716800 3.177967 4.072129 2.133997 1.096835 2.739415 3.706443 2.853003 4.295433 4.394680 5.339297 4.063425 4.262890 2.806219 4.343400 5.418650 5.815527 4.675135 0.000000 5.705107 3.228559 4.783125 4.581761 2.079479 3.385381 2.624117 5.272607 2.137466 1.093793 2.635436 2.491509 3.473199 3.147478 2.871763 3.942856 4.620676 4.633005 3.995458 3.752883 3.725751 4.175296 5.574157 1.770550 0.000000 6.711505 5.475795 6.967241 6.919282 2.078625 4.860272 4.679369 6.228805 3.959987 2.585136 1.098770 4.519114 2.173184 5.280670 4.265991 5.743143 6.189401 2.784534 4.968355 6.048664 4.825231 5.531326 6.871997 3.007548 2.342250 0.000000 8.020747 6.662785 8.312013 7.879780 2.015130 4.868316 5.257726 5.779002 4.372471 3.273090 1.092811 5.420512 2.161188 6.462698 5.050302 7.073066 6.098381 2.756426 4.693403 7.234979 5.807084 6.773699 6.539189 3.736048 3.533140 1.772615 0.000000 8.502346 5.315497 7.228496 7.118387 2.776211 4.648896 5.307500 5.366063 4.234467 2.847611 2.161750 5.607571 1.094815 6.170857 5.928989 6.937794 6.020779 2.157925 4.211198 6.356137 6.723354 7.180800 6.344308 2.282949 3.170664 2.515977 3.067716 0.000000 9.537983 6.495443 8.495476 8.011616 2.691462 4.611657 5.777487 4.800335 4.577014 3.444999 2.143134 6.313351 1.095297 7.167968 6.475272 8.036128 5.880908 2.167495 3.843115 7.454137 7.422568 8.140588 5.940349 3.148602 4.094930 3.064915 2.495044 1.763494 0.000000 4.879697 4.996334 5.759568 5.033667 3.444623 4.159880 2.643074 6.174102 3.093578 3.385875 4.297475 2.144673 5.702471 3.393120 1.083159 3.872304 4.783331 6.752153 5.198655 4.659205 2.147655 3.383733 5.952830 4.463521 3.099555 4.083629 4.494150 5.857809 6.109869 0.000000 2.861731 3.685913 2.349849 3.689938 6.692412 6.707522 4.594005 8.860801 5.456488 5.602135 7.227832 3.415059 8.075154 2.152944 3.870335 1.081202 7.240965 8.960219 7.846817 2.708024 3.399493 2.148446 8.530022 6.019990 4.747360 6.545381 7.979041 7.569377 8.803122 4.953486 0.000000 8.301926 4.631383 5.894331 3.892506 4.813539 2.161570 2.608190 3.321157 2.796109 4.277276 6.244850 3.902045 6.927454 4.733829 4.726690 6.038297 1.075663 8.434534 3.247806 4.636942 6.027662 6.573360 2.234811 4.661807 4.895501 6.657051 6.696236 6.756639 6.747133 4.581651 6.795706 0.000000 9.713349 8.083998 9.817764 9.701843 4.107867 6.758909 7.396761 7.223554 6.382197 5.034196 2.782926 7.535358 2.180995 8.336497 7.309553 8.862011 8.065755 1.094931 6.220392 8.909621 7.901934 8.653976 8.279386 4.989110 5.230532 3.146409 2.567810 3.076525 2.526736 6.921834 9.610454 8.809971 0.000000 8.682292 7.158190 8.730714 8.964584 4.153916 6.774581 7.022033 7.605689 6.129178 4.634452 2.789075 6.939441 2.181319 7.481122 6.814384 7.863678 8.158232 1.095028 6.447711 7.999628 7.232586 7.741444 8.566012 4.484391 4.530095 2.602864 3.120908 2.520087 3.083886 6.685121 8.479207 8.805676 1.769341 0.000000 10.198050 7.750185 9.565418 9.595636 4.644191 6.888297 7.662833 7.201551 6.580067 5.178930 3.476465 7.872668 2.176388 8.471184 7.934289 9.063884 8.225042 1.093419 6.220803 8.771339 8.563982 9.100624 8.357336 4.762670 5.404035 3.788114 3.760974 2.496319 2.511926 7.727922 9.679330 9.032967 1.767651 1.767114 0.000000 9.278037 5.090366 7.191440 6.125656 2.572219 2.158920 4.063108 2.127785 2.819587 2.647042 3.455998 5.110258 3.336180 6.011731 5.694126 7.216165 3.253389 4.816274 1.076998 5.993700 6.950510 7.612343 3.201939 2.332080 3.724470 4.303406 4.004176 3.250514 2.807347 5.380961 7.992218 4.229916 5.246925 5.491994 5.160876 0.000000 2.875451 6.006734 6.023601 6.046923 5.351503 6.463729 4.574053 8.566114 5.212902 5.176072 5.721288 3.407479 7.119413 3.872164 2.148092 3.401461 7.109680 7.821635 7.510199 5.375250 1.082851 2.153770 8.347045 6.147332 4.428897 5.067923 5.898451 7.221904 7.792824 2.476296 4.293113 6.778408 7.992901 7.421007 8.839552 7.565234 0.000000 10.922129 6.568990 8.169481 6.231468 5.891078 3.249181 5.010234 2.159770 4.584602 5.700197 7.198579 6.402871 7.468009 7.260636 7.164517 8.619495 2.194686 8.953424 3.173550 6.962433 8.533563 9.168219 1.079089 5.739433 6.633734 7.934284 7.528982 7.376217 6.897734 6.820805 9.351918 2.753936 9.249614 9.604187 9.325792 4.186554 9.210895 0.000000 C15H15ClF3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2755332 0.1484363 0.1154549 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= 1040 RedAO= T EigKep= 1.16D-06 NBF= 1040 NBsUse= 1036 1.00D-06 EigRej= 9.39D-07 NBFU= 1036 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= 1158 1158 1158 1158 1158 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21791766111 -1580.29389428911 -0.075976627994 -1580.29384908197 0.000045207140 -1580.29448727596 -0.000638193996 -1580.29452715983 -0.000039883867 -1580.29453073109 -0.000003571266 -1580.29453197260 -0.000001241507 -1580.29453201232 -0.000000039724 -1580.29453202053 -0.000000008202 -1580.29453202103 -0.000000000507 -1580.29453202097 0.000000000063 -1580.29453202089 0.000000000082 -1580.29453202113 -0.000000000240 -1580.29453202 13 1.574458038528e+03 -7.925294168443e+03 2.665824683487e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772068769 LenY= 3770679907 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. PT37680.500S Sun Dec 19 15:45:27 2021 GINC-BELVIS23 PAULAPLA 19-Dec-2021 0 Single Point triflumizole_E CONF150 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.294532 RMSD=1.423e-09 Dipole=-0.4838183,1.9972824,0.6117565 Quadrupole=-15.8177989,6.4790468,9.3387521,6.6259405,6.4902352,3.5122384 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.086216601 1.6814392371 -0.2450852158 0 -0.5249378025 -1.9136159583 1.5796351237 0 -2.6038343909 -2.535040445 1.4832108657 0 -1.2410509338 -3.0667863023 -0.1186437308 0 2.2177083508 1.8226161364 -0.0019803451 0 2.5642045075 -0.9664782603 -0.8722689401 0 0.287837394 -0.7579421538 -1.0231995679 0 4.7258353011 -1.4842745353 -0.9504708232 0 1.3629379898 -0.3421306094 -0.4892516715 0 1.480944151 0.7438798031 0.557336943 0 2.2912299756 2.9806436505 0.8495978078 0 -0.9532343614 -0.1552008963 -0.7794460595 0 3.2396676348 2.8132732678 2.0321006239 0 -1.9230899111 -0.7886161955 0.019691144 0 -1.2884194562 1.0483634928 -1.4114669437 0 -3.1868784635 -0.224057563 0.1873491153 0 2.6995315248 -1.9690549614 -1.8305449089 0 3.3535061338 4.1098666138 2.8381700901 0 3.8324761854 -0.7206024983 -0.3797727702 0 -1.5812620956 -2.0672184307 0.7327131163 0 -2.5471914232 1.6143308748 -1.2517712498 0 -3.486217302 0.9703566337 -0.4530741521 0 4.0259040883 -2.2687761778 -1.8601417275 0 1.9733694999 0.3253541983 1.4435647865 0 0.4786122708 1.0675486214 0.852215001 0 1.2808992028 3.2414267412 1.1938645741 0 2.6418563369 3.7826924807 0.195369368 0 2.8883794479 2.0081951973 2.6856039012 0 4.2236263537 2.5177063579 1.6524412443 0 -0.5487053215 1.5363252305 -2.0343237128 0 -3.9232430856 -0.7099521163 0.8123863095 0 1.8518748724 -2.3515125788 -2.3711522541 0 3.7299904206 4.9302548671 2.2184148227 0 2.3814990287 4.4135496492 3.2407424351 0 4.0388765459 3.9872444886 3.6812578166 0 4.0225469099 0.0281755362 0.3706464076 0 -2.7901935671 2.5479036513 -1.7436640902 0 4.526505541 -2.9990508979 -2.4770121061