Gaussian 16 GINC-BELVIS22 PAULAPLA Optimization triflumizole_E CONF187 octanol EM64L-G16RevC.01 17-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-2951035/Gau-22062.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2951035/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/octanol/CONF187/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 CONF187 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 1.73 1.3441 1.3363 1.3346 1.4001 1.418 1.3947 1.3818 1.3701 1.2618 1.39 1.2946 1.3744 1.5074 1.0938 1.0994 1.5197 1.0983 1.092 1.3996 1.3924 1.5208 1.0934 1.094 1.388 1.4977 1.3829 1.0819 1.3836 1.0809 1.3543 1.075 1.092 1.0905 1.091 1.0776 1.3848 1.0815 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 113.6732 128.1769 125.3271 106.4827 122.3269 105.8828 117.4234 116.3671 126.2033 107.7527 112.3432 111.957 108.8277 109.2191 106.6803 114.0825 110.0878 105.3814 109.925 109.7868 107.2808 121.3243 119.7191 118.8427 113.4952 106.6276 110.8008 109.8749 110.1485 105.5302 120.395 119.3616 120.2357 120.9251 119.3514 119.718 119.5643 120.8546 119.5805 105.4111 123.7218 130.8664 111.3722 110.9988 112.0854 107.4901 107.5016 107.1583 111.6509 121.9295 126.4184 106.7395 106.6203 111.5663 106.9911 112.2229 112.3306 119.4209 119.7958 120.7832 119.3957 119.7543 120.8499 110.5725 121.8966 127.5304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 172.9603 -67.175 52.8448 70.2348 -53.8842 -169.2661 -179.8462 1.0033 1.6646 -177.4859 -178.6895 1.5808 0.0251 -179.7046 178.78 -0.8327 0.0185 -179.5942 177.6506 -3.2927 98.7783 -85.1455 -0.0534 179.5382 0.0702 179.8366 -65.7189 172.2156 56.1103 115.2156 -6.8499 -122.9552 55.072 176.1832 -69.4637 179.2783 -59.6105 54.7426 -62.9335 58.1777 172.5308 176.6378 -4.3719 0.5281 179.5183 -176.6584 2.4882 -0.4849 178.6618 56.1019 175.8312 -64.3824 -63.1683 56.561 176.3474 -179.0108 -59.2815 60.5049 -0.2865 179.4286 -179.2678 0.4473 -60.5556 59.1824 179.785 118.4363 -121.8258 -1.2231 0.1979 -179.7689 -178.9457 1.0875 -179.915 -0.0085 0.3663 -179.7273 -0.0585 -179.8085 179.6442 -0.1058 179.96 0.0538 -0.0736 -179.9797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2161.1694406024 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= 1.33D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.53D-07 NBFU= 602 Berny optimization. local minimum Step number 18 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00296 0.00334 0.00578 0.00695 0.00954 0.01434 0.01679 0.01815 0.01865 0.02160 0.02195 0.02241 0.02253 0.02278 0.02292 0.02300 0.02310 0.02381 0.02446 0.02512 0.02518 0.03176 0.03666 0.04238 0.04392 0.04829 0.04927 0.05580 0.05594 0.05701 0.07436 0.07503 0.08526 0.10327 0.11136 0.11545 0.11932 0.12343 0.14008 0.14238 0.15245 0.15691 0.15995 0.15999 0.16000 0.16002 0.16011 0.16020 0.16061 0.20002 0.21838 0.22016 0.22326 0.22996 0.23318 0.23865 0.24178 0.24354 0.24576 0.24983 0.24994 0.25008 0.25041 0.25265 0.26994 0.27565 0.29206 0.30329 0.30820 0.31839 0.32219 0.33196 0.33831 0.33912 0.34390 0.34416 0.34486 0.34590 0.34656 0.34747 0.34968 0.35770 0.35818 0.35927 0.36205 0.36302 0.36652 0.39893 0.43134 0.43437 0.43748 0.44426 0.44909 0.46282 0.46799 0.47561 0.47895 0.48199 0.49124 0.50103 0.50523 0.52449 0.54959 0.56666 0.59664 0.67261 0.85317 -3.26773735e-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 3.33165 2.57405 2.56355 2.55484 2.68208 2.72112 2.66168 2.63548 2.61109 2.40090 2.64756 2.46926 2.62550 2.85953 2.06334 2.07653 2.88431 2.07620 2.06493 2.65914 2.64579 2.88961 2.07139 2.07053 2.63430 2.84042 2.62523 2.04658 2.62325 2.04315 2.57091 2.03180 2.06967 2.06708 2.06570 2.03587 2.62784 2.04617 2.03906 1.98611 2.22636 2.19939 1.85742 2.13131 1.84779 2.05552 2.02637 2.20092 1.88750 1.95031 1.94071 1.89786 1.90428 1.88245 1.98862 1.90303 1.82040 1.92965 1.92646 1.89069 2.11211 2.09853 2.06985 1.97602 1.86340 1.92058 1.92456 1.92232 1.85209 2.10666 2.08789 2.08827 2.11194 2.07502 2.09622 2.08069 2.10061 2.10189 1.84361 2.13960 2.29975 1.93854 1.93715 1.94126 1.88361 1.88000 1.88074 1.94716 2.12268 2.21332 1.85351 1.85531 1.95595 1.85766 1.96603 1.96695 2.08141 2.09709 2.10467 2.08060 2.08683 2.11575 1.92879 2.12299 2.23140 2.95239 -1.24252 0.86199 1.15340 -1.01138 -3.02805 3.13172 0.01776 -0.00222 -3.11618 -3.13376 0.02836 0.00138 -3.11968 3.13303 -0.00147 -0.00224 -3.13674 3.06271 -0.10960 1.91420 -1.30742 0.00210 3.13615 -0.00118 3.13656 -1.19490 2.96728 0.91827 1.97696 -0.14404 -2.19306 0.95780 3.07887 -1.20172 3.10817 -1.05395 0.94865 -1.08338 1.03769 3.04029 3.07777 -0.09279 0.01492 3.12754 -3.07449 0.06631 -0.01100 3.12979 1.00654 3.10214 -1.08725 -1.07979 1.01581 3.10960 -3.11808 -1.02247 1.07132 -0.01087 3.12762 -3.12349 0.01501 -1.00950 1.07947 -3.10144 2.10344 -2.09079 0.01150 0.00309 -3.13356 -3.13769 0.00884 -3.14123 0.00268 0.00347 -3.13580 -0.00017 -3.13761 3.11823 -0.01920 -3.13807 0.00120 -0.00144 3.13782 -0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -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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0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00003 0.00001 0.00002 0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00020 -0.00020 -0.00018 -0.00017 -0.00015 -0.00015 -0.00006 0.00002 -0.00012 -0.00004 -0.00016 -0.00011 -0.00011 -0.00006 0.00010 0.00008 0.00005 0.00004 0.00004 -0.00005 0.00010 0.00011 0.00003 0.00005 -0.00011 -0.00003 -0.00009 -0.00010 -0.00010 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00004 -0.00003 -0.00003 -0.00004 -0.00002 -0.00002 0.00003 -0.00003 0.00002 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00011 0.00011 0.00011 0.00010 0.00010 0.00011 0.00008 0.00008 0.00008 -0.00003 -0.00001 0.00003 0.00005 -0.00011 -0.00014 -0.00010 -0.00017 -0.00020 -0.00016 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00013 0.00005 0.00008 -0.00000 -0.00000 -0.00000 0.00000 0.00000 3.33163 2.57410 2.56352 2.55483 2.68207 2.72111 2.66168 2.63547 2.61109 2.40089 2.64755 2.46926 2.62550 2.85953 2.06334 2.07653 2.88432 2.07621 2.06493 2.65913 2.64579 2.88961 2.07139 2.07053 2.63429 2.84042 2.62523 2.04658 2.62325 2.04315 2.57091 2.03180 2.06966 2.06708 2.06570 2.03587 2.62784 2.04617 2.03906 1.98610 2.22635 2.19939 1.85742 2.13129 1.84779 2.05551 2.02637 2.20093 1.88749 1.95032 1.94071 1.89785 1.90427 1.88246 1.98862 1.90303 1.82040 1.92964 1.92647 1.89069 2.11210 2.09855 2.06984 1.97601 1.86340 1.92056 1.92458 1.92233 1.85210 2.10667 2.08788 2.08827 2.11194 2.07502 2.09622 2.08068 2.10061 2.10189 1.84361 2.13960 2.29974 1.93854 1.93715 1.94125 1.88362 1.88000 1.88075 1.94716 2.12267 2.21333 1.85349 1.85531 1.95592 1.85767 1.96605 1.96696 2.08141 2.09709 2.10467 2.08061 2.08683 2.11574 1.92879 2.12300 2.23139 2.95220 -1.24272 0.86181 1.15323 -1.01153 -3.02821 3.13166 0.01778 -0.00234 -3.11622 -3.13392 0.02825 0.00127 -3.11974 3.13312 -0.00139 -0.00219 -3.13671 3.06275 -0.10965 1.91430 -1.30731 0.00213 3.13620 -0.00128 3.13653 -1.19499 2.96719 0.91817 1.97695 -0.14405 -2.19307 0.95777 3.07886 -1.20174 3.10813 -1.05397 0.94862 -1.08341 1.03767 3.04026 3.07780 -0.09282 0.01494 3.12750 -3.07449 0.06630 -0.01100 3.12979 1.00665 3.10226 -1.08713 -1.07970 1.01591 3.10971 -3.11800 -1.02239 1.07140 -0.01090 3.12762 -3.12345 0.01506 -1.00961 1.07933 -3.10154 2.10326 -2.09098 0.01134 0.00308 -3.13357 -3.13770 0.00883 -3.14120 0.00271 0.00347 -3.13580 -0.00003 -3.13756 3.11831 -0.01921 -3.13807 0.00119 -0.00144 3.13782 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000002 0.001211 0.000237 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.526555e-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 1.763 1.3621 1.3566 1.352 1.4193 1.44 1.4085 1.3946 1.3817 1.2705 1.401 1.3067 1.3894 1.5132 1.0919 1.0989 1.5263 1.0987 1.0927 1.4072 1.4001 1.5291 1.0961 1.0957 1.394 1.5031 1.3892 1.083 1.3882 1.0812 1.3605 1.0752 1.0952 1.0939 1.0931 1.0773 1.3906 1.0828 1.079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 113.7957 127.5608 126.0156 106.4225 122.1152 105.8708 117.7725 116.1024 126.1035 108.1455 111.7446 111.1944 108.7391 109.1072 107.8565 113.9396 109.0356 104.3012 110.561 110.3779 108.3284 121.0149 120.2368 118.5935 113.2174 106.7652 110.0411 110.2693 110.141 106.117 120.7027 119.6274 119.6493 121.0052 118.8901 120.1047 119.2146 120.356 120.4292 105.6309 122.5902 131.7658 111.0704 110.9905 111.226 107.9229 107.716 107.7586 111.5641 121.6208 126.8137 106.1982 106.3015 112.0678 106.4361 112.6454 112.6979 119.2558 120.1547 120.5889 119.2098 119.5666 121.2235 110.5115 121.6385 127.8495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 169.1597 -71.1912 49.3883 66.0847 -57.948 -173.4946 179.4343 1.0178 -0.1272 -178.5437 -179.5512 1.625 0.0791 -178.7447 179.5094 -0.0845 -0.1282 -179.7221 175.4802 -6.2799 109.6755 -74.9097 0.1201 179.6882 -0.0674 179.7117 -68.4627 170.0128 52.6129 113.2714 -8.253 -125.6529 54.878 176.4064 -68.8535 178.0849 -60.3867 54.3534 -62.0729 59.4555 174.1956 176.3433 -5.3164 0.8549 179.1951 -176.1551 3.7991 -0.6304 179.3237 57.6705 177.7398 -62.2947 -61.8677 58.2016 178.1671 -178.6527 -58.5835 61.3821 -0.6226 179.1996 -178.9625 0.8598 -57.8398 61.8489 -177.6992 120.5181 -119.7932 0.6588 0.177 -179.5397 -179.7766 0.5067 -179.979 0.1538 0.1989 -179.6683 -0.0096 -179.7716 178.6617 -1.1002 -179.7981 0.0686 -0.0828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0417485161 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 6.026552 0.000000 6.063193 2.151044 0.000000 5.160699 2.147961 2.146915 0.000000 7.230051 4.635731 5.795228 6.436057 0.000000 8.041616 3.920043 4.270948 5.746206 2.913875 0.000000 5.897224 2.947592 2.866816 4.182165 3.339400 2.271227 0.000000 9.930702 5.573681 5.393429 7.231150 4.891727 2.204952 4.037918 0.000000 6.693168 3.070562 3.644738 4.801274 2.349364 1.394740 1.261791 3.539100 0.000000 6.593732 3.237535 4.530384 5.092340 1.400131 2.466747 2.472053 4.647270 1.507357 0.000000 7.709853 5.398572 6.872081 7.188397 1.417960 4.187980 4.635882 6.079548 3.653526 2.359083 0.000000 4.508745 2.953407 2.950336 3.642067 3.781947 3.581524 1.390032 5.427644 2.323817 2.896547 4.873310 0.000000 6.826583 5.601347 7.152742 7.079312 2.465494 5.268686 5.109375 7.323560 4.399855 3.021140 1.519692 4.921019 0.000000 3.985061 2.351451 2.354291 2.354338 4.768404 4.503042 2.431817 6.286365 3.279122 3.645341 5.678167 1.399557 5.540881 0.000000 3.983331 4.252165 4.258995 4.757634 3.923913 4.383801 2.406247 6.219077 3.157732 3.476100 4.908608 1.392409 4.731200 2.403695 0.000000 2.693835 3.415783 3.440041 2.704024 5.660218 5.819392 3.695856 7.644851 4.528765 4.659474 6.390053 2.418893 5.932460 1.388002 2.773649 0.000000 9.162643 4.771570 5.443503 6.777885 3.011821 1.381821 3.588352 2.243069 2.497439 2.930301 3.992230 4.813335 5.328043 5.691354 5.533725 6.980520 0.000000 6.170397 6.197734 7.417024 7.413959 2.977992 5.701779 5.166383 7.736147 4.728779 3.656874 2.542659 4.772342 1.520808 5.538859 4.158741 5.743523 5.986707 0.000000 8.649819 4.569432 4.299507 6.134793 4.206433 1.370066 2.768295 1.294584 2.456072 3.774769 5.518223 4.154745 6.589680 5.033122 4.980979 6.378639 2.204723 6.896349 0.000000 5.192029 1.344068 1.336346 1.334575 5.286732 4.456091 2.860547 6.010422 3.500164 3.961065 6.182625 2.501441 6.243753 1.497656 3.774468 2.502611 5.552629 6.549676 4.868894 0.000000 2.699654 4.922740 4.943669 4.943629 4.966949 5.724463 3.677058 7.585837 4.439255 4.526698 5.715123 2.414658 5.183563 2.778586 1.382948 2.407669 6.849285 4.426590 6.334100 4.276171 0.000000 1.729958 4.575431 4.603980 4.087607 5.735657 6.322225 4.167442 8.202116 4.987568 5.021067 6.398590 2.778789 5.762692 2.394979 2.389893 1.383585 7.471676 5.233972 6.922919 3.770434 1.384773 0.000000 10.217163 5.672085 5.996295 7.578499 4.297018 2.176748 4.411996 1.374418 3.542425 4.240669 5.276199 5.752549 6.650491 6.624795 6.501702 7.966432 1.354316 7.247767 2.130459 6.365006 7.860650 8.498678 0.000000 5.609954 2.971856 4.368834 4.535632 2.078707 3.368398 2.608561 5.570097 2.128986 1.093762 2.716639 2.466834 2.786279 2.997155 2.953109 3.797322 3.999173 3.281506 4.570540 3.534615 3.762394 4.114400 5.283895 0.000000 7.279716 3.073385 4.687238 5.120893 2.078530 2.717768 3.178103 4.718836 2.138213 1.099436 2.606476 3.686390 3.376065 4.154580 4.457354 5.197417 2.836666 4.355774 4.024561 4.107184 5.441390 5.751115 4.134086 1.759374 0.000000 8.315955 5.298713 6.968465 7.210602 2.070445 4.314010 5.034101 6.103692 3.937450 2.589646 1.098331 5.375043 2.157183 6.017491 5.643334 6.797796 3.891570 3.484691 5.664940 6.274868 6.467323 6.993212 5.157737 3.045524 2.349632 0.000000 8.481536 6.405085 7.760423 8.210917 2.006102 4.659788 5.334052 6.324440 4.338412 3.249268 1.091987 5.658072 2.150683 6.592747 5.545545 7.304189 4.288852 2.815165 5.906681 7.154943 6.372218 7.197975 5.443332 3.706838 3.539333 1.763893 0.000000 7.606392 6.471261 8.141849 7.950484 3.360652 6.178961 6.176535 8.161242 5.406657 3.981181 2.110944 5.996900 1.093447 6.547114 5.794887 6.870194 6.067675 2.153871 7.520294 7.191477 6.157026 6.682325 7.367207 3.794030 4.149817 2.437152 2.422412 0.000000 6.229308 4.857709 6.543880 6.223507 2.824363 5.283526 4.870910 7.427069 4.265350 2.844222 2.164977 4.532592 1.094007 4.899434 4.518791 5.218531 5.477526 2.157752 6.603665 5.516337 4.863396 5.195848 6.830715 2.315677 3.065818 2.470375 3.061727 1.741566 0.000000 4.836465 4.979774 4.973726 5.725942 3.630839 4.208321 2.625563 5.927662 3.173492 3.547978 4.678774 2.141531 4.660845 3.384189 1.081909 3.855453 5.272645 3.934558 4.772959 4.640694 2.136942 3.370688 6.182592 3.279841 4.622053 5.531002 5.125774 5.713336 4.700275 0.000000 2.823872 3.665487 3.696920 2.363890 6.537199 6.623848 4.579985 8.397494 5.373647 5.449040 7.179374 3.403509 6.657722 2.152653 3.854479 1.080939 7.752617 6.573293 7.156053 2.721263 3.381541 2.135253 8.722647 4.565186 5.835206 7.484538 8.144942 7.525307 5.833735 4.936280 0.000000 9.236011 4.944101 5.987537 7.039886 2.561251 2.171285 4.080529 3.296034 2.848033 2.693705 3.221541 5.124436 4.635776 5.958029 5.759361 7.161849 1.075024 5.477293 3.237158 5.873415 6.994405 7.605636 2.212478 3.773733 2.416848 2.959199 3.497700 5.253065 4.842118 5.511754 7.915528 0.000000 7.017626 7.064699 8.189986 8.366854 3.266460 6.013766 5.724625 7.889238 5.221454 4.256569 2.787333 5.483708 2.171538 6.401934 4.777078 6.669438 6.171578 1.091951 7.157132 7.424897 5.127925 6.089078 7.350419 4.101448 4.972059 3.797243 2.620081 2.528592 3.073591 4.322404 7.551245 5.647528 0.000000 5.825543 6.687591 7.931066 7.671319 4.004200 6.663420 5.899539 8.743979 5.591768 4.506309 3.485188 5.288523 2.165770 5.873842 4.574499 5.825541 7.008727 1.090475 7.848490 6.954881 4.512455 5.180537 8.288410 3.933848 5.153312 4.306305 3.783937 2.480650 2.501976 4.490905 6.563285 6.492629 1.759895 0.000000 5.452413 5.624399 6.604758 6.734547 2.749451 5.122296 4.297848 7.164186 4.052378 3.241237 2.860395 3.825885 2.179664 4.691627 3.098380 4.925774 5.631278 1.091035 6.219205 5.811590 3.441234 4.373515 6.853127 2.797351 4.132260 3.846449 3.258817 3.075259 2.526004 2.854697 5.839143 5.306869 1.760476 1.755412 0.000000 8.207257 4.535524 3.778305 5.771645 4.790528 2.144721 2.552327 2.119778 2.755573 4.235000 6.166196 3.837227 7.075165 4.657387 4.669825 5.961203 3.233254 7.225641 1.077567 4.535513 5.967640 6.507997 3.182786 4.836822 4.613494 6.408050 6.611734 8.071978 7.016382 4.536825 6.724275 4.222008 7.540601 8.109198 6.424857 0.000000 2.854863 5.973379 5.996772 5.998620 5.436507 6.461818 4.541733 8.286410 5.227834 5.238089 6.079602 3.390834 5.433969 3.860066 2.137422 3.390000 7.528449 4.408190 7.070625 5.357634 1.081492 2.149456 8.535710 4.508254 6.209523 6.938799 6.604326 6.334844 5.260827 2.456754 4.275729 7.632903 4.971899 4.361309 3.469368 6.719677 0.000000 11.257278 6.592667 6.989143 8.539453 5.034910 3.231424 5.483474 2.149096 4.567895 5.109866 5.839796 6.812899 7.290488 7.671115 7.537155 9.010771 2.185604 7.965170 3.154752 7.360916 8.893154 9.544946 1.078487 6.181595 4.891953 5.615789 5.880465 7.900754 7.534989 7.178512 9.751078 2.715027 7.987516 9.022296 7.668703 4.169658 9.542380 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3020262 0.1676992 0.1268029 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 6.096590 0.000000 6.102183 2.174078 0.000000 5.191624 2.171870 2.169322 0.000000 7.210376 4.958181 6.030488 6.686780 0.000000 8.114095 4.065535 4.467923 5.918253 2.965900 0.000000 5.952295 2.938976 2.927086 4.216733 3.358200 2.294715 0.000000 10.034431 5.668652 5.567695 7.387783 4.951717 2.223454 4.091808 0.000000 6.752397 3.231580 3.837855 4.967943 2.375264 1.408498 1.270501 3.575004 0.000000 6.652092 3.554441 4.801635 5.367557 1.419297 2.479740 2.483870 4.675719 1.513197 0.000000 7.767423 5.802291 7.176549 7.536386 1.439955 4.220795 4.687174 6.103956 3.692373 2.395216 0.000000 4.553073 2.965231 3.003776 3.674404 3.766026 3.612112 1.401029 5.490646 2.338727 2.910182 4.915041 0.000000 6.925656 5.912968 7.408150 7.358551 2.487313 5.298767 5.175817 7.358288 4.435099 3.015102 1.526311 4.987457 0.000000 4.021393 2.377623 2.381117 2.378098 4.871261 4.591554 2.444303 6.379765 3.366705 3.789885 5.859097 1.407157 5.713858 0.000000 4.022184 4.275067 4.313557 4.790734 3.748499 4.366940 2.428732 6.261591 3.111299 3.365489 4.788612 1.400092 4.683883 2.413741 0.000000 2.724695 3.453760 3.451626 2.714648 5.734452 5.902480 3.717687 7.739642 4.605634 4.785272 6.555381 2.434436 6.105866 1.394013 2.789217 0.000000 9.232944 4.995104 5.702350 7.018323 3.070955 1.394634 3.619076 2.259603 2.514717 2.935475 3.998670 4.846606 5.314980 5.808271 5.491273 7.087358 0.000000 6.041901 6.350385 7.525598 7.479386 2.990225 5.782227 5.212984 7.861488 4.763484 3.617037 2.551073 4.753239 1.529117 5.549114 4.040828 5.711717 6.055131 0.000000 8.745635 4.628205 4.435470 6.252417 4.260425 1.381730 2.812976 1.306674 2.486313 3.803320 5.556596 4.209247 6.643135 5.106283 5.026338 6.455294 2.223462 7.013424 0.000000 5.224734 1.362129 1.356570 1.351965 5.511366 4.606995 2.876412 6.140892 3.653320 4.214516 6.488582 2.516061 6.493518 1.503086 3.792695 2.505117 5.762889 6.624813 4.964683 0.000000 2.731572 4.957839 4.985974 4.971305 4.813538 5.725478 3.703824 7.637736 4.419027 4.454913 5.616805 2.427758 5.154267 2.789545 1.389214 2.421169 6.826221 4.259550 6.387559 4.292490 0.000000 1.763031 4.612631 4.624578 4.102593 5.696738 6.362706 4.189414 8.273555 5.014671 5.049495 6.437426 2.790053 5.843290 2.399847 2.398304 1.388164 7.511934 5.121410 6.986146 3.776774 1.390591 0.000000 10.304659 5.853087 6.239793 7.802713 4.354424 2.195067 4.458454 1.389357 3.571016 4.255098 5.277825 5.803353 6.644710 6.740367 6.496165 8.076131 1.360468 7.343389 2.151893 6.556861 7.869146 8.555657 0.000000 5.684940 3.254152 4.609887 4.790140 2.086820 3.378414 2.616824 5.598830 2.131557 1.091873 2.772341 2.484181 2.802655 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7.258440 1.075184 5.493519 3.250889 6.106470 6.913337 7.611842 2.226103 3.743887 2.333156 2.815963 3.573437 5.183606 4.684103 5.302529 8.056424 0.000000 6.765421 7.246899 8.296484 8.423220 3.296217 6.147337 5.779570 8.083131 5.283758 4.246363 2.802178 5.436512 2.177585 6.379325 4.592187 6.575219 6.316024 1.095220 7.325757 7.496524 4.857140 5.882274 7.527903 4.035406 4.919794 3.817149 2.633808 2.532344 3.081446 4.090145 7.479708 5.747126 0.000000 5.693212 6.762677 7.985665 7.662425 4.012191 6.720165 5.930878 8.849719 5.605543 4.444445 3.498164 5.263059 2.175550 5.850411 4.496815 5.765290 7.048247 1.093850 7.947792 6.968515 4.385431 5.069787 8.358203 3.829690 5.022135 4.328497 3.808131 2.507340 2.507544 4.406457 6.511694 6.476482 1.770129 0.000000 5.281121 5.682635 6.639181 6.705810 2.718756 5.186594 4.319513 7.285839 4.059020 3.155058 2.839092 3.764955 2.177945 4.630096 2.958201 4.818416 5.686151 1.093121 6.328515 5.801432 3.242013 4.204896 6.943051 2.650049 4.000765 3.828120 3.227777 3.082416 2.528297 2.712775 5.741957 5.303103 1.767211 1.766585 0.000000 8.312504 4.506709 3.824943 5.815403 4.834155 2.151919 2.598920 2.134273 2.783634 4.265350 6.210512 3.898873 7.147908 4.701031 4.758469 6.017640 3.250418 7.348293 1.077338 4.559077 6.057750 6.579987 3.205336 4.872083 4.632819 6.382924 6.652636 8.135188 7.052505 4.636809 6.761639 4.231506 7.699665 8.220305 6.541714 0.000000 2.875126 6.009696 6.042185 6.025025 5.210030 6.443869 4.574240 8.330072 5.187026 5.115145 5.886791 3.407239 5.327781 3.872329 2.147927 3.401896 7.469227 4.173244 7.122159 5.375246 1.082786 2.153743 8.516454 4.403787 6.109853 6.813504 6.283422 6.228818 5.309711 2.476364 4.293273 7.499440 4.597482 4.193947 3.233461 6.824404 0.000000 11.341954 6.792843 7.248259 8.785038 5.093766 3.251196 5.530029 2.160414 4.596807 5.123488 5.831611 6.862899 7.268430 7.793127 7.523143 9.126165 2.194684 8.059725 3.175129 7.568495 8.892413 9.599929 1.079023 6.191112 4.853929 5.463262 5.953512 7.853092 7.415882 7.096193 9.892960 2.739216 8.174961 9.089558 7.759173 4.191839 9.507938 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2923051 0.1660807 0.1221372 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= 623 623 623 623 623 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 2143.6907751638 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 -0.0416279887 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 2146.4673450637 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 -0.0419860660 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 2143.2365012165 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 -0.0416891144 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 2144.2565529847 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 -0.0418452851 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 2143.5553565817 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 -0.0418144512 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 2141.7044294513 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 -0.0417625307 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 2140.4128086122 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 -0.0417145386 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 2139.5712877192 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 -0.0416868454 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 2139.6556460662 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 -0.0416873193 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 2139.0347730897 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 -0.0416689908 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 2138.7443263009 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 -0.0416591008 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 2138.6172542284 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 -0.0416526775 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 2138.6290504992 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 -0.0416508922 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 2138.5208710436 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 -0.0416474009 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 2138.5196310805 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 -0.0416477059 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 2138.5285517424 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 -0.0416485807 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 2138.5320716939 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 -0.0416496936 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= 1.35D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.90D-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= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.70019175491 -1579.89592843975 -0.195736684841 -1580.17526953097 -0.279341091224 -1580.19848415754 -0.023214626573 -1580.21023065756 -0.011746500017 -1580.21070099590 -0.000470338335 -1580.21077148442 -0.000070488527 -1580.21077820608 -0.000006721654 -1580.21077853650 -0.000000330423 -1580.21077861108 -0.000000074581 -1580.21077861586 -0.000000004778 -1580.21077861629 -0.000000000427 -1580.21077861639 -0.000000000109 -1580.21077861641 -0.000000000016 -1580.21077861635 0.000000000062 -1580.21077862 15 1.575510961087e+03 -8.038340927903e+03 2.721493825467e+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. 6.37843006e-01 2.64857557e+00 1.14043865e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 -0.013513462 0.006769293 -0.001105975 0.012735311 0.001548745 -0.010425836 0.004277775 -0.013988687 0.008475122 -0.012018988 -0.005212075 -0.009101998 0.004764278 0.000819299 0.008114201 -0.001430838 0.001635262 -0.001318882 -0.003080329 -0.005583243 0.005407513 0.008443568 -0.011251700 0.007075196 0.000359970 0.004169531 -0.004409419 -0.008437416 -0.006426879 -0.005164626 0.005041955 0.007886889 -0.006930043 -0.000419937 0.001424604 0.000014460 -0.001725428 0.001677916 -0.003094623 -0.001499749 0.000514389 0.000904584 0.001584275 0.002622900 0.004232377 -0.004167602 -0.001668926 -0.003507048 0.006031985 0.005429897 -0.007822262 -0.002286288 0.001422407 0.002818940 -0.012817745 -0.004512202 0.008158553 -0.004924283 0.012000109 0.006446965 0.000671651 0.003987151 0.003369122 0.006593609 -0.003485416 0.000232503 0.012311566 0.000868646 -0.003953622 0.000299364 0.000225946 0.001286283 0.002008356 -0.000028353 0.000122337 0.000224477 -0.001977268 -0.000192756 0.000369811 0.000135263 0.001737432 0.000963980 0.001417886 -0.001135828 -0.000477906 -0.001540985 -0.000122662 0.001405721 0.000027224 -0.000158015 0.000514003 -0.001302095 -0.000711379 -0.001601566 0.000781649 0.000297782 0.001960722 0.000938438 0.001021462 -0.001779044 0.001514339 -0.001027441 0.000019399 -0.002241905 0.000552010 -0.000261536 0.000611652 -0.000406811 -0.000780190 0.000979569 0.000342517 0.000640533 -0.000189269 -0.000020135 0.013988687 0.004913068 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.21457324219 -1580.21457385545 -0.000000613265 -1580.21457385569 -0.000000000234 -1580.21457386258 -0.000000006894 -1580.21457386288 -0.000000000302 -1580.21457386279 0.000000000091 -1580.21457386276 0.000000000031 -1580.21457386299 -0.000000000224 -1580.21457386 8 1.574852152197e+03 -7.992613038718e+03 2.699057907214e+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) PT127972.500S Fri Dec 17 22:19:14 2021 4.44351266e-01 2.90255759e+00 1.12084274e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.2145739 3.985E-9 5.549E-6 -2.3296956,-2.8853239,5.2150196,13.249396,-11.5474287,1.5200893 C01 [X(C15H15Cl1F3N3O1)] 0.2027497 2.8721339 -1.2602844 0.000004510 -0.000002290 0.000002407 0.000013081 -0.000003540 -0.000007062 0.000000628 0.000006576 0.000003073 -0.000002752 -0.000006179 0.000005871 -0.000001550 0.000001222 -0.000007908 0.000006439 0.000000448 0.000001304 0.000002670 0.000006092 0.000002181 0.000002085 0.000004524 -0.000001719 -0.000009576 0.000007165 0.000007280 0.000004578 0.000003876 -0.000000692 -0.000000638 -0.000009629 0.000001769 0.000006876 -0.000002989 0.000003487 -0.000005402 0.000002040 -0.000012270 -0.000000795 0.000000394 0.000003198 -0.000001875 0.000002911 -0.000000670 0.000000289 -0.000002586 0.000002862 -0.000000501 -0.000006081 0.000000472 -0.000003155 0.000000269 -0.000004945 0.000003166 0.000001571 0.000002535 -0.000012793 -0.000003842 0.000033923 0.000002577 -0.000000743 -0.000001883 -0.000001558 0.000004176 0.000004443 -0.000001306 0.000006164 0.000007832 -0.000001871 -0.000002768 -0.000000163 -0.000001266 -0.000002999 0.000000609 -0.000002304 -0.000002547 -0.000007894 -0.000001404 -0.000000098 -0.000008872 -0.000001307 -0.000005835 -0.000007440 -0.000001477 -0.000005744 -0.000003992 0.000001898 0.000004269 -0.000001382 0.000000691 -0.000001386 0.000006452 -0.000001580 -0.000002484 -0.000003515 -0.000000344 0.000000128 -0.000010641 -0.000000295 -0.000002439 -0.000008193 0.000000736 0.000000711 -0.000007024 0.000001899 0.000005284 0.000005333 0.000000412 0.000003490 -0.000001189 0.000001212 0.000002868 0.000002424 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-BELVIS22 PAULAPLA Optimization triflumizole_E CONF187 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 CONF187 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/CONF187/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 1.763 1.3621 1.3566 1.352 1.4193 1.44 1.4085 1.3946 1.3817 1.2705 1.401 1.3067 1.3894 1.5132 1.0919 1.0989 1.5263 1.0987 1.0927 1.4072 1.4001 1.5291 1.0961 1.0957 1.394 1.5031 1.3892 1.083 1.3882 1.0812 1.3605 1.0752 1.0952 1.0939 1.0931 1.0773 1.3906 1.0828 1.079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 113.7957 127.5608 126.0156 106.4225 122.1152 105.8708 117.7725 116.1024 126.1035 108.1455 111.7446 111.1944 108.7391 109.1072 107.8565 113.9396 109.0356 104.3012 110.561 110.3779 108.3284 121.0149 120.2368 118.5935 113.2174 106.7652 110.0411 110.2693 110.141 106.117 120.7027 119.6274 119.6493 121.0052 118.8901 120.1047 119.2146 120.356 120.4292 105.6309 122.5902 131.7658 111.0704 110.9905 111.226 107.9229 107.716 107.7586 111.5641 121.6208 126.8137 106.1982 106.3015 112.0678 106.4361 112.6454 112.6979 119.2558 120.1547 120.5889 119.2098 119.5666 121.2235 110.5115 121.6385 127.8495 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 169.1597 -71.1912 49.3883 66.0847 -57.948 -173.4946 179.4343 1.0178 -0.1272 -178.5437 -179.5512 1.625 0.0791 -178.7447 179.5094 -0.0845 -0.1282 -179.7221 175.4802 -6.2799 109.6755 -74.9097 0.1201 179.6882 -0.0674 179.7117 -68.4627 170.0128 52.6129 113.2714 -8.253 -125.6529 54.878 176.4064 -68.8535 178.0849 -60.3867 54.3534 -62.0729 59.4555 174.1956 176.3433 -5.3164 0.8549 179.1951 -176.1551 3.7991 -0.6304 179.3237 57.6705 177.7398 -62.2947 -61.8677 58.2016 178.1671 -178.6527 -58.5835 61.3821 -0.6226 179.1996 -178.9625 0.8598 -57.8398 61.8489 -177.6992 120.5181 -119.7932 0.6588 0.177 -179.5397 -179.7766 0.5067 -179.979 0.1538 0.1989 -179.6683 -0.0096 -179.7716 178.6617 -1.1002 -179.7981 0.0686 -0.0828 179.7839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00214 0.00239 0.00269 0.00308 0.00457 0.00591 0.00644 0.00882 0.01188 0.01465 0.01496 0.01659 0.01776 0.01942 0.02047 0.02242 0.02558 0.02629 0.02707 0.02739 0.02926 0.03170 0.03672 0.03814 0.04487 0.04532 0.04783 0.04868 0.05342 0.05895 0.05970 0.06004 0.07042 0.08131 0.09702 0.10297 0.10615 0.10630 0.10787 0.11294 0.11323 0.11522 0.11991 0.12091 0.12152 0.12507 0.13247 0.13882 0.14197 0.15551 0.15680 0.17019 0.18342 0.18668 0.19292 0.19494 0.20408 0.20710 0.20881 0.22645 0.23118 0.23217 0.23342 0.23683 0.23911 0.24673 0.25105 0.25907 0.27113 0.27933 0.29726 0.30226 0.31049 0.31360 0.31936 0.32149 0.32385 0.32478 0.32939 0.33037 0.33216 0.33667 0.33890 0.34398 0.34630 0.35726 0.35952 0.36116 0.36410 0.36803 0.37307 0.37601 0.38259 0.39169 0.39449 0.40009 0.41618 0.42698 0.44216 0.45220 0.46586 0.46744 0.47824 0.50336 0.50832 0.51459 0.58189 0.77842 Angle between quadratic step and forces= 75.07 degrees. 1 2 0.00051593 0.00000018 0.00000009 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 3.33165 2.57405 2.56355 2.55484 2.68208 2.72112 2.66168 2.63548 2.61109 2.40090 2.64756 2.46926 2.62550 2.85953 2.06334 2.07653 2.88431 2.07620 2.06493 2.65914 2.64579 2.88961 2.07139 2.07053 2.63430 2.84042 2.62523 2.04658 2.62325 2.04315 2.57091 2.03180 2.06967 2.06708 2.06570 2.03587 2.62784 2.04617 2.03906 1.98611 2.22636 2.19939 1.85742 2.13131 1.84779 2.05552 2.02637 2.20092 1.88750 1.95031 1.94071 1.89786 1.90428 1.88245 1.98862 1.90303 1.82040 1.92965 1.92646 1.89069 2.11211 2.09853 2.06985 1.97602 1.86340 1.92058 1.92456 1.92232 1.85209 2.10666 2.08789 2.08827 2.11194 2.07502 2.09622 2.08069 2.10061 2.10189 1.84361 2.13960 2.29975 1.93854 1.93715 1.94126 1.88361 1.88000 1.88074 1.94716 2.12268 2.21332 1.85351 1.85531 1.95595 1.85766 1.96603 1.96695 2.08141 2.09709 2.10467 2.08060 2.08683 2.11575 1.92879 2.12299 2.23140 2.95239 -1.24252 0.86199 1.15340 -1.01138 -3.02805 3.13172 0.01776 -0.00222 -3.11618 -3.13376 0.02836 0.00138 -3.11968 3.13303 -0.00147 -0.00224 -3.13674 3.06271 -0.10960 1.91420 -1.30742 0.00210 3.13615 -0.00118 3.13656 -1.19490 2.96728 0.91827 1.97696 -0.14404 -2.19306 0.95780 3.07887 -1.20172 3.10817 -1.05395 0.94865 -1.08338 1.03769 3.04029 3.07777 -0.09279 0.01492 3.12754 -3.07449 0.06631 -0.01100 3.12979 1.00654 3.10214 -1.08725 -1.07979 1.01581 3.10960 -3.11808 -1.02247 1.07132 -0.01087 3.12762 -3.12349 0.01501 -1.00950 1.07947 -3.10144 2.10344 -2.09079 0.01150 0.00309 -3.13356 -3.13769 0.00884 -3.14123 0.00268 0.00347 -3.13580 -0.00017 -3.13761 3.11823 -0.01920 -3.13807 0.00120 -0.00144 3.13782 -0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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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0.00000 -0.00040 -0.00042 -0.00040 -0.00028 -0.00024 -0.00026 0.00029 0.00032 0.00018 0.00021 -0.00015 -0.00017 -0.00005 -0.00008 0.00011 0.00011 0.00002 0.00002 0.00013 0.00010 0.00001 0.00003 0.00002 0.00002 -0.00005 -0.00002 -0.00025 -0.00024 -0.00025 -0.00022 -0.00021 -0.00022 -0.00004 -0.00003 -0.00003 -0.00005 -0.00004 -0.00004 -0.00006 -0.00005 -0.00005 0.00001 0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00003 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00000 -0.00018 -0.00019 -0.00014 -0.00019 -0.00020 -0.00016 -0.00002 -0.00003 -0.00002 -0.00003 0.00003 0.00003 0.00002 0.00002 0.00007 0.00004 0.00010 0.00007 -0.00001 -0.00001 0.00000 0.00000 3.33162 2.57414 2.56350 2.55485 2.68207 2.72109 2.66169 2.63547 2.61109 2.40089 2.64754 2.46926 2.62549 2.85953 2.06335 2.07652 2.88433 2.07621 2.06493 2.65914 2.64579 2.88961 2.07139 2.07053 2.63430 2.84040 2.62523 2.04658 2.62325 2.04314 2.57091 2.03180 2.06966 2.06707 2.06570 2.03587 2.62783 2.04617 2.03906 1.98610 2.22636 2.19939 1.85742 2.13131 1.84780 2.05551 2.02636 2.20093 1.88748 1.95031 1.94072 1.89785 1.90428 1.88246 1.98863 1.90304 1.82041 1.92962 1.92646 1.89069 2.11210 2.09854 2.06984 1.97601 1.86339 1.92055 1.92458 1.92233 1.85211 2.10667 2.08788 2.08827 2.11194 2.07502 2.09622 2.08068 2.10061 2.10189 1.84361 2.13960 2.29975 1.93853 1.93715 1.94125 1.88361 1.88000 1.88075 1.94716 2.12268 2.21332 1.85349 1.85529 1.95593 1.85767 1.96606 1.96696 2.08141 2.09710 2.10466 2.08060 2.08683 2.11574 1.92879 2.12299 2.23140 2.95199 -1.24294 0.86159 1.15312 -1.01163 -3.02831 3.13201 0.01808 -0.00204 -3.11597 -3.13391 0.02819 0.00133 -3.11976 3.13314 -0.00137 -0.00222 -3.13673 3.06284 -0.10951 1.91421 -1.30739 0.00211 3.13617 -0.00123 3.13654 -1.19515 2.96705 0.91802 1.97674 -0.14425 -2.19328 0.95776 3.07884 -1.20175 3.10811 -1.05399 0.94861 -1.08344 1.03764 3.04024 3.07779 -0.09279 0.01492 3.12753 -3.07448 0.06631 -0.01098 3.12981 1.00656 3.10217 -1.08722 -1.07977 1.01584 3.10964 -3.11809 -1.02249 1.07131 -0.01089 3.12761 -3.12350 0.01500 -1.00967 1.07928 -3.10158 2.10325 -2.09099 0.01134 0.00307 -3.13359 -3.13771 0.00882 -3.14120 0.00271 0.00349 -3.13578 -0.00010 -3.13757 3.11833 -0.01914 -3.13808 0.00119 -0.00144 3.13783 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000002 0.002674 0.000516 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.370169e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2138.5320716939 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 -0.0416496936 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.096590 0.000000 6.102183 2.174078 0.000000 5.191624 2.171870 2.169322 0.000000 7.210376 4.958181 6.030488 6.686780 0.000000 8.114095 4.065535 4.467923 5.918253 2.965900 0.000000 5.952295 2.938976 2.927086 4.216733 3.358200 2.294715 0.000000 10.034431 5.668652 5.567695 7.387783 4.951717 2.223454 4.091808 0.000000 6.752397 3.231580 3.837855 4.967943 2.375264 1.408498 1.270501 3.575004 0.000000 6.652092 3.554441 4.801635 5.367557 1.419297 2.479740 2.483870 4.675719 1.513197 0.000000 7.767423 5.802291 7.176549 7.536386 1.439955 4.220795 4.687174 6.103956 3.692373 2.395216 0.000000 4.553073 2.965231 3.003776 3.674404 3.766026 3.612112 1.401029 5.490646 2.338727 2.910182 4.915041 0.000000 6.925656 5.912968 7.408150 7.358551 2.487313 5.298767 5.175817 7.358288 4.435099 3.015102 1.526311 4.987457 0.000000 4.021393 2.377623 2.381117 2.378098 4.871261 4.591554 2.444303 6.379765 3.366705 3.789885 5.859097 1.407157 5.713858 0.000000 4.022184 4.275067 4.313557 4.790734 3.748499 4.366940 2.428732 6.261591 3.111299 3.365489 4.788612 1.400092 4.683883 2.413741 0.000000 2.724695 3.453760 3.451626 2.714648 5.734452 5.902480 3.717687 7.739642 4.605634 4.785272 6.555381 2.434436 6.105866 1.394013 2.789217 0.000000 9.232944 4.995104 5.702350 7.018323 3.070955 1.394634 3.619076 2.259603 2.514717 2.935475 3.998670 4.846606 5.314980 5.808271 5.491273 7.087358 0.000000 6.041901 6.350385 7.525598 7.479386 2.990225 5.782227 5.212984 7.861488 4.763484 3.617037 2.551073 4.753239 1.529117 5.549114 4.040828 5.711717 6.055131 0.000000 8.745635 4.628205 4.435470 6.252417 4.260425 1.381730 2.812976 1.306674 2.486313 3.803320 5.556596 4.209247 6.643135 5.106283 5.026338 6.455294 2.223462 7.013424 0.000000 5.224734 1.362129 1.356570 1.351965 5.511366 4.606995 2.876412 6.140892 3.653320 4.214516 6.488582 2.516061 6.493518 1.503086 3.792695 2.505117 5.762889 6.624813 4.964683 0.000000 2.731572 4.957839 4.985974 4.971305 4.813538 5.725478 3.703824 7.637736 4.419027 4.454913 5.616805 2.427758 5.154267 2.789545 1.389214 2.421169 6.826221 4.259550 6.387559 4.292490 0.000000 1.763031 4.612631 4.624578 4.102593 5.696738 6.362706 4.189414 8.273555 5.014671 5.049495 6.437426 2.790053 5.843290 2.399847 2.398304 1.388164 7.511934 5.121410 6.986146 3.776774 1.390591 0.000000 10.304659 5.853087 6.239793 7.802713 4.354424 2.195067 4.458454 1.389357 3.571016 4.255098 5.277825 5.803353 6.644710 6.740367 6.496165 8.076131 1.360468 7.343389 2.151893 6.556861 7.869146 8.555657 0.000000 5.684940 3.254152 4.609887 4.790140 2.086820 3.378414 2.616824 5.598830 2.131557 1.091873 2.772341 2.484181 2.802655 3.149065 2.853609 3.937233 4.000009 3.200181 4.599898 3.769112 3.705013 4.158971 5.295707 0.000000 7.401107 3.507650 5.071692 5.525800 2.085563 2.701131 3.201050 4.713153 2.141453 1.098852 2.603176 3.736993 3.292599 4.372546 4.376925 5.402619 2.788463 4.258096 4.030405 4.471542 5.405695 5.838096 4.100340 1.770724 0.000000 8.491578 5.794171 7.350756 7.685290 2.076668 4.268813 5.074055 6.015748 3.948497 2.637233 1.098679 5.452358 2.171315 6.279204 5.561915 7.068660 3.780953 3.499679 5.617391 6.676989 6.438506 7.128756 5.029234 3.153270 2.367576 0.000000 8.418295 6.789447 8.019501 8.509088 2.011179 4.717226 5.355429 6.386678 4.369239 3.278720 1.092713 5.637066 2.164521 6.703264 5.338244 7.380451 4.361187 2.823807 5.961634 7.412953 6.163588 7.130576 5.509626 3.729892 3.562438 1.776561 0.000000 7.736730 6.826971 8.430353 8.283079 3.388220 6.202385 6.246209 8.177748 5.444279 3.990866 2.120451 6.074532 1.096134 6.748160 5.752535 7.079692 6.041972 2.168187 7.562188 7.480862 6.137991 6.789483 7.340857 3.833949 4.085872 2.461359 2.449433 0.000000 6.492354 5.151507 6.818314 6.545696 2.827511 5.253662 4.933893 7.390480 4.271142 2.808090 2.162486 4.649316 1.095679 5.140601 4.563653 5.502313 5.378993 2.166220 6.602598 5.796130 4.968871 5.414932 6.737890 2.344880 2.921872 2.473240 3.068476 1.751805 0.000000 4.879052 4.990200 5.034709 5.758948 3.306179 4.134619 2.642845 5.940446 3.060556 3.319107 4.399615 2.144363 4.495365 3.392916 1.083001 3.872199 5.148354 3.773194 4.798186 4.657765 2.147577 3.383151 6.114590 3.078906 4.409271 5.267553 4.756367 5.542305 4.624041 0.000000 2.861173 3.697834 3.681232 2.353312 6.660117 6.720946 4.593840 8.495545 5.466834 5.618390 7.409118 3.414872 6.882128 2.153049 3.870383 1.081187 7.888495 6.562901 7.229894 2.709866 3.399702 2.148549 8.853431 4.746241 6.103962 7.842077 8.287893 7.800246 6.170522 4.953373 0.000000 9.270319 5.219728 6.265572 7.310026 2.602534 2.171717 4.084513 3.315767 2.840346 2.669994 3.201259 5.125760 4.573268 6.069530 5.656142 7.258440 1.075184 5.493519 3.250889 6.106470 6.913337 7.611842 2.226103 3.743887 2.333156 2.815963 3.573437 5.183606 4.684103 5.302529 8.056424 0.000000 6.765421 7.246899 8.296484 8.423220 3.296217 6.147337 5.779570 8.083131 5.283758 4.246363 2.802178 5.436512 2.177585 6.379325 4.592187 6.575219 6.316024 1.095220 7.325757 7.496524 4.857140 5.882274 7.527903 4.035406 4.919794 3.817149 2.633808 2.532344 3.081446 4.090145 7.479708 5.747126 0.000000 5.693212 6.762677 7.985665 7.662425 4.012191 6.720165 5.930878 8.849719 5.605543 4.444445 3.498164 5.263059 2.175550 5.850411 4.496815 5.765290 7.048247 1.093850 7.947792 6.968515 4.385431 5.069787 8.358203 3.829690 5.022135 4.328497 3.808131 2.507340 2.507544 4.406457 6.511694 6.476482 1.770129 0.000000 5.281121 5.682635 6.639181 6.705810 2.718756 5.186594 4.319513 7.285839 4.059020 3.155058 2.839092 3.764955 2.177945 4.630096 2.958201 4.818416 5.686151 1.093121 6.328515 5.801432 3.242013 4.204896 6.943051 2.650049 4.000765 3.828120 3.227777 3.082416 2.528297 2.712775 5.741957 5.303103 1.767211 1.766585 0.000000 8.312504 4.506709 3.824943 5.815403 4.834155 2.151919 2.598920 2.134273 2.783634 4.265350 6.210512 3.898873 7.147908 4.701031 4.758469 6.017640 3.250418 7.348293 1.077338 4.559077 6.057750 6.579987 3.205336 4.872083 4.632819 6.382924 6.652636 8.135188 7.052505 4.636809 6.761639 4.231506 7.699665 8.220305 6.541714 0.000000 2.875126 6.009696 6.042185 6.025025 5.210030 6.443869 4.574240 8.330072 5.187026 5.115145 5.886791 3.407239 5.327781 3.872329 2.147927 3.401896 7.469227 4.173244 7.122159 5.375246 1.082786 2.153743 8.516454 4.403787 6.109853 6.813504 6.283422 6.228818 5.309711 2.476364 4.293273 7.499440 4.597482 4.193947 3.233461 6.824404 0.000000 11.341954 6.792843 7.248259 8.785038 5.093766 3.251196 5.530029 2.160414 4.596807 5.123488 5.831611 6.862899 7.268430 7.793127 7.523143 9.126165 2.194684 8.059725 3.175129 7.568495 8.892413 9.599929 1.079023 6.191112 4.853929 5.463262 5.953512 7.853092 7.415882 7.096193 9.892960 2.739216 8.174961 9.089558 7.759173 4.191839 9.507938 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2923051 0.1660807 0.1221372 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= 1.35D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.90D-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= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21457386288 -1580.21457386 1 1.574852152121e+03 -7.992613039796e+03 2.699057908368e+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. 11773 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= 790000000 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= 3.04D+02 6.36D+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= 4.10D+01 9.79D-01. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 4.39D-01 5.55D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 2.19D-03 4.28D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 6.34D-06 1.77D-04. 103 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 1.43D-08 1.02D-05. 46 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 2.23D-11 4.31D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 3.40D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 722 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 394.037 21.622 265.290 -1.488 -5.047 220.477 408.574 18.440 295.718 3.181 -8.656 257.320 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT86675.400S Fri Dec 17 23:49:42 2021 4.44351061e-01 2.90255800e+00 1.12084278e+00 3.94036914e+02 2.16223612e+01 2.65289858e+02 -1.48816913e+00 -5.04677196e+00 2.20477003e+02 -4.2925 -1.7665 -0.0005 -0.0004 0.0006 7.9940 18.3425 22.6275 29.0751 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 17.4502 20.8382 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-0.000007440 -0.000001478 -0.000005743 -0.000003992 0.000001902 0.000004267 -0.000001382 0.000000695 -0.000001387 0.000006453 -0.000001581 -0.000002482 -0.000003516 -0.000000342 0.000000130 -0.000010639 -0.000000298 -0.000002436 -0.000008195 0.000000734 0.000000709 -0.000007022 0.000001892 0.000005283 0.000005336 0.000000415 0.000003482 -0.000001193 0.000001208 0.000002871 0.000002423 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 17-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/CONF18 #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 CONF187 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 2138.5320716939 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 -0.0416496936 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.096590 0.000000 6.102183 2.174078 0.000000 5.191624 2.171870 2.169322 0.000000 7.210376 4.958181 6.030488 6.686780 0.000000 8.114095 4.065535 4.467923 5.918253 2.965900 0.000000 5.952295 2.938976 2.927086 4.216733 3.358200 2.294715 0.000000 10.034431 5.668652 5.567695 7.387783 4.951717 2.223454 4.091808 0.000000 6.752397 3.231580 3.837855 4.967943 2.375264 1.408498 1.270501 3.575004 0.000000 6.652092 3.554441 4.801635 5.367557 1.419297 2.479740 2.483870 4.675719 1.513197 0.000000 7.767423 5.802291 7.176549 7.536386 1.439955 4.220795 4.687174 6.103956 3.692373 2.395216 0.000000 4.553073 2.965231 3.003776 3.674404 3.766026 3.612112 1.401029 5.490646 2.338727 2.910182 4.915041 0.000000 6.925656 5.912968 7.408150 7.358551 2.487313 5.298767 5.175817 7.358288 4.435099 3.015102 1.526311 4.987457 0.000000 4.021393 2.377623 2.381117 2.378098 4.871261 4.591554 2.444303 6.379765 3.366705 3.789885 5.859097 1.407157 5.713858 0.000000 4.022184 4.275067 4.313557 4.790734 3.748499 4.366940 2.428732 6.261591 3.111299 3.365489 4.788612 1.400092 4.683883 2.413741 0.000000 2.724695 3.453760 3.451626 2.714648 5.734452 5.902480 3.717687 7.739642 4.605634 4.785272 6.555381 2.434436 6.105866 1.394013 2.789217 0.000000 9.232944 4.995104 5.702350 7.018323 3.070955 1.394634 3.619076 2.259603 2.514717 2.935475 3.998670 4.846606 5.314980 5.808271 5.491273 7.087358 0.000000 6.041901 6.350385 7.525598 7.479386 2.990225 5.782227 5.212984 7.861488 4.763484 3.617037 2.551073 4.753239 1.529117 5.549114 4.040828 5.711717 6.055131 0.000000 8.745635 4.628205 4.435470 6.252417 4.260425 1.381730 2.812976 1.306674 2.486313 3.803320 5.556596 4.209247 6.643135 5.106283 5.026338 6.455294 2.223462 7.013424 0.000000 5.224734 1.362129 1.356570 1.351965 5.511366 4.606995 2.876412 6.140892 3.653320 4.214516 6.488582 2.516061 6.493518 1.503086 3.792695 2.505117 5.762889 6.624813 4.964683 0.000000 2.731572 4.957839 4.985974 4.971305 4.813538 5.725478 3.703824 7.637736 4.419027 4.454913 5.616805 2.427758 5.154267 2.789545 1.389214 2.421169 6.826221 4.259550 6.387559 4.292490 0.000000 1.763031 4.612631 4.624578 4.102593 5.696738 6.362706 4.189414 8.273555 5.014671 5.049495 6.437426 2.790053 5.843290 2.399847 2.398304 1.388164 7.511934 5.121410 6.986146 3.776774 1.390591 0.000000 10.304659 5.853087 6.239793 7.802713 4.354424 2.195067 4.458454 1.389357 3.571016 4.255098 5.277825 5.803353 6.644710 6.740367 6.496165 8.076131 1.360468 7.343389 2.151893 6.556861 7.869146 8.555657 0.000000 5.684940 3.254152 4.609887 4.790140 2.086820 3.378414 2.616824 5.598830 2.131557 1.091873 2.772341 2.484181 2.802655 3.149065 2.853609 3.937233 4.000009 3.200181 4.599898 3.769112 3.705013 4.158971 5.295707 0.000000 7.401107 3.507650 5.071692 5.525800 2.085563 2.701131 3.201050 4.713153 2.141453 1.098852 2.603176 3.736993 3.292599 4.372546 4.376925 5.402619 2.788463 4.258096 4.030405 4.471542 5.405695 5.838096 4.100340 1.770724 0.000000 8.491578 5.794171 7.350756 7.685290 2.076668 4.268813 5.074055 6.015748 3.948497 2.637233 1.098679 5.452358 2.171315 6.279204 5.561915 7.068660 3.780953 3.499679 5.617391 6.676989 6.438506 7.128756 5.029234 3.153270 2.367576 0.000000 8.418295 6.789447 8.019501 8.509088 2.011179 4.717226 5.355429 6.386678 4.369239 3.278720 1.092713 5.637066 2.164521 6.703264 5.338244 7.380451 4.361187 2.823807 5.961634 7.412953 6.163588 7.130576 5.509626 3.729892 3.562438 1.776561 0.000000 7.736730 6.826971 8.430353 8.283079 3.388220 6.202385 6.246209 8.177748 5.444279 3.990866 2.120451 6.074532 1.096134 6.748160 5.752535 7.079692 6.041972 2.168187 7.562188 7.480862 6.137991 6.789483 7.340857 3.833949 4.085872 2.461359 2.449433 0.000000 6.492354 5.151507 6.818314 6.545696 2.827511 5.253662 4.933893 7.390480 4.271142 2.808090 2.162486 4.649316 1.095679 5.140601 4.563653 5.502313 5.378993 2.166220 6.602598 5.796130 4.968871 5.414932 6.737890 2.344880 2.921872 2.473240 3.068476 1.751805 0.000000 4.879052 4.990200 5.034709 5.758948 3.306179 4.134619 2.642845 5.940446 3.060556 3.319107 4.399615 2.144363 4.495365 3.392916 1.083001 3.872199 5.148354 3.773194 4.798186 4.657765 2.147577 3.383151 6.114590 3.078906 4.409271 5.267553 4.756367 5.542305 4.624041 0.000000 2.861173 3.697834 3.681232 2.353312 6.660117 6.720946 4.593840 8.495545 5.466834 5.618390 7.409118 3.414872 6.882128 2.153049 3.870383 1.081187 7.888495 6.562901 7.229894 2.709866 3.399702 2.148549 8.853431 4.746241 6.103962 7.842077 8.287893 7.800246 6.170522 4.953373 0.000000 9.270319 5.219728 6.265572 7.310026 2.602534 2.171717 4.084513 3.315767 2.840346 2.669994 3.201259 5.125760 4.573268 6.069530 5.656142 7.258440 1.075184 5.493519 3.250889 6.106470 6.913337 7.611842 2.226103 3.743887 2.333156 2.815963 3.573437 5.183606 4.684103 5.302529 8.056424 0.000000 6.765421 7.246899 8.296484 8.423220 3.296217 6.147337 5.779570 8.083131 5.283758 4.246363 2.802178 5.436512 2.177585 6.379325 4.592187 6.575219 6.316024 1.095220 7.325757 7.496524 4.857140 5.882274 7.527903 4.035406 4.919794 3.817149 2.633808 2.532344 3.081446 4.090145 7.479708 5.747126 0.000000 5.693212 6.762677 7.985665 7.662425 4.012191 6.720165 5.930878 8.849719 5.605543 4.444445 3.498164 5.263059 2.175550 5.850411 4.496815 5.765290 7.048247 1.093850 7.947792 6.968515 4.385431 5.069787 8.358203 3.829690 5.022135 4.328497 3.808131 2.507340 2.507544 4.406457 6.511694 6.476482 1.770129 0.000000 5.281121 5.682635 6.639181 6.705810 2.718756 5.186594 4.319513 7.285839 4.059020 3.155058 2.839092 3.764955 2.177945 4.630096 2.958201 4.818416 5.686151 1.093121 6.328515 5.801432 3.242013 4.204896 6.943051 2.650049 4.000765 3.828120 3.227777 3.082416 2.528297 2.712775 5.741957 5.303103 1.767211 1.766585 0.000000 8.312504 4.506709 3.824943 5.815403 4.834155 2.151919 2.598920 2.134273 2.783634 4.265350 6.210512 3.898873 7.147908 4.701031 4.758469 6.017640 3.250418 7.348293 1.077338 4.559077 6.057750 6.579987 3.205336 4.872083 4.632819 6.382924 6.652636 8.135188 7.052505 4.636809 6.761639 4.231506 7.699665 8.220305 6.541714 0.000000 2.875126 6.009696 6.042185 6.025025 5.210030 6.443869 4.574240 8.330072 5.187026 5.115145 5.886791 3.407239 5.327781 3.872329 2.147927 3.401896 7.469227 4.173244 7.122159 5.375246 1.082786 2.153743 8.516454 4.403787 6.109853 6.813504 6.283422 6.228818 5.309711 2.476364 4.293273 7.499440 4.597482 4.193947 3.233461 6.824404 0.000000 11.341954 6.792843 7.248259 8.785038 5.093766 3.251196 5.530029 2.160414 4.596807 5.123488 5.831611 6.862899 7.268430 7.793127 7.523143 9.126165 2.194684 8.059725 3.175129 7.568495 8.892413 9.599929 1.079023 6.191112 4.853929 5.463262 5.953512 7.853092 7.415882 7.096193 9.892960 2.739216 8.174961 9.089558 7.759173 4.191839 9.507938 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2923051 0.1660807 0.1221372 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= 1.35D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.90D-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= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21457386280 -1580.21457386274 0.000000000062 -1580.21457386 2 1.574852152146e+03 -7.992613038500e+03 2.699057907047e+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. PT1244.200S Fri Dec 17 23:51:03 2021 GINC-BELVIS22 PAULAPLA 17-Dec-2021 0 Wavefunction triflumizole_E CONF187 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2145739 RMSD=5.307e-09 Dipole=0.2027498,2.872134,-1.2602844 Quadrupole=-2.3296935,-2.8853249,5.2150184,13.2493945,-11.5474287,1.5200898 PG=C01[X(C15H15Cl1F3N3O1)] 0 -4.7506914433 1.9142163395 0.5004766128 0 -0.5461496956 -1.8836482959 -1.7504046871 0 -1.255287374 -3.05589747 -0.0623369244 0 -2.6564617334 -2.3630111181 -1.5665229403 0 2.432720302 1.7153316688 -0.0899124536 0 2.754140471 -1.1705603457 0.5141403574 0 0.4969966429 -0.8782446478 0.8066620631 0 4.1134408943 -2.7073768224 1.3710214011 0 1.5622628717 -0.4686308424 0.2484534495 0 1.6740464522 0.6921123853 -0.7158835414 0 2.8252072373 2.7756903691 -0.9815756406 0 -0.7197992574 -0.1952371101 0.680996296 0 1.6567737414 3.5986874881 -1.5173592438 0 -1.7785217605 -0.7330093527 -0.0739861729 0 -0.9365905074 0.9945784128 1.3864029397 0 -3.0115221766 -0.0853105631 -0.1328830307 0 4.0265497369 -0.9078408369 0.0072303686 0 0.7742403701 4.1823598461 -0.4134299289 0 2.8810621495 -2.2745188727 1.3353242111 0 -1.5659191113 -1.9996257697 -0.8548513998 0 -2.1642163125 1.6428884675 1.3359472604 0 -3.1910688943 1.0954611275 0.574606209 0 4.838433113 -1.8584221498 0.5439933188 0 0.6689960477 1.0331219004 -0.9723444467 0 2.1586875757 0.3468687316 -1.6396826539 0 3.4090761162 2.3501606856 -1.8092941046 0 3.4880475888 3.4025957769 -0.3801987613 0 2.0885445952 4.4033721387 -2.1236322609 0 1.0531865186 2.9924423419 -2.2019473683 0 -0.1284757072 1.4068320368 1.9779172109 0 -3.817113709 -0.496743033 -0.7250921737 0 4.2283335101 -0.0827425988 -0.6519484887 0 1.3586395324 4.8111707251 0.2667031186 0 -0.026366528 4.7966673966 -0.835523665 0 0.3095027474 3.3916448941 0.1812982716 0 2.0346995506 -2.6926109317 1.8544836197 0 -2.3144576397 2.5663447431 1.880998769 0 5.8991133812 -1.9857647692 0.392228046 Gaussian 16 17-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/CONF18 #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 CONF187 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 2138.5320716939 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 -0.0416496936 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.096590 0.000000 6.102183 2.174078 0.000000 5.191624 2.171870 2.169322 0.000000 7.210376 4.958181 6.030488 6.686780 0.000000 8.114095 4.065535 4.467923 5.918253 2.965900 0.000000 5.952295 2.938976 2.927086 4.216733 3.358200 2.294715 0.000000 10.034431 5.668652 5.567695 7.387783 4.951717 2.223454 4.091808 0.000000 6.752397 3.231580 3.837855 4.967943 2.375264 1.408498 1.270501 3.575004 0.000000 6.652092 3.554441 4.801635 5.367557 1.419297 2.479740 2.483870 4.675719 1.513197 0.000000 7.767423 5.802291 7.176549 7.536386 1.439955 4.220795 4.687174 6.103956 3.692373 2.395216 0.000000 4.553073 2.965231 3.003776 3.674404 3.766026 3.612112 1.401029 5.490646 2.338727 2.910182 4.915041 0.000000 6.925656 5.912968 7.408150 7.358551 2.487313 5.298767 5.175817 7.358288 4.435099 3.015102 1.526311 4.987457 0.000000 4.021393 2.377623 2.381117 2.378098 4.871261 4.591554 2.444303 6.379765 3.366705 3.789885 5.859097 1.407157 5.713858 0.000000 4.022184 4.275067 4.313557 4.790734 3.748499 4.366940 2.428732 6.261591 3.111299 3.365489 4.788612 1.400092 4.683883 2.413741 0.000000 2.724695 3.453760 3.451626 2.714648 5.734452 5.902480 3.717687 7.739642 4.605634 4.785272 6.555381 2.434436 6.105866 1.394013 2.789217 0.000000 9.232944 4.995104 5.702350 7.018323 3.070955 1.394634 3.619076 2.259603 2.514717 2.935475 3.998670 4.846606 5.314980 5.808271 5.491273 7.087358 0.000000 6.041901 6.350385 7.525598 7.479386 2.990225 5.782227 5.212984 7.861488 4.763484 3.617037 2.551073 4.753239 1.529117 5.549114 4.040828 5.711717 6.055131 0.000000 8.745635 4.628205 4.435470 6.252417 4.260425 1.381730 2.812976 1.306674 2.486313 3.803320 5.556596 4.209247 6.643135 5.106283 5.026338 6.455294 2.223462 7.013424 0.000000 5.224734 1.362129 1.356570 1.351965 5.511366 4.606995 2.876412 6.140892 3.653320 4.214516 6.488582 2.516061 6.493518 1.503086 3.792695 2.505117 5.762889 6.624813 4.964683 0.000000 2.731572 4.957839 4.985974 4.971305 4.813538 5.725478 3.703824 7.637736 4.419027 4.454913 5.616805 2.427758 5.154267 2.789545 1.389214 2.421169 6.826221 4.259550 6.387559 4.292490 0.000000 1.763031 4.612631 4.624578 4.102593 5.696738 6.362706 4.189414 8.273555 5.014671 5.049495 6.437426 2.790053 5.843290 2.399847 2.398304 1.388164 7.511934 5.121410 6.986146 3.776774 1.390591 0.000000 10.304659 5.853087 6.239793 7.802713 4.354424 2.195067 4.458454 1.389357 3.571016 4.255098 5.277825 5.803353 6.644710 6.740367 6.496165 8.076131 1.360468 7.343389 2.151893 6.556861 7.869146 8.555657 0.000000 5.684940 3.254152 4.609887 4.790140 2.086820 3.378414 2.616824 5.598830 2.131557 1.091873 2.772341 2.484181 2.802655 3.149065 2.853609 3.937233 4.000009 3.200181 4.599898 3.769112 3.705013 4.158971 5.295707 0.000000 7.401107 3.507650 5.071692 5.525800 2.085563 2.701131 3.201050 4.713153 2.141453 1.098852 2.603176 3.736993 3.292599 4.372546 4.376925 5.402619 2.788463 4.258096 4.030405 4.471542 5.405695 5.838096 4.100340 1.770724 0.000000 8.491578 5.794171 7.350756 7.685290 2.076668 4.268813 5.074055 6.015748 3.948497 2.637233 1.098679 5.452358 2.171315 6.279204 5.561915 7.068660 3.780953 3.499679 5.617391 6.676989 6.438506 7.128756 5.029234 3.153270 2.367576 0.000000 8.418295 6.789447 8.019501 8.509088 2.011179 4.717226 5.355429 6.386678 4.369239 3.278720 1.092713 5.637066 2.164521 6.703264 5.338244 7.380451 4.361187 2.823807 5.961634 7.412953 6.163588 7.130576 5.509626 3.729892 3.562438 1.776561 0.000000 7.736730 6.826971 8.430353 8.283079 3.388220 6.202385 6.246209 8.177748 5.444279 3.990866 2.120451 6.074532 1.096134 6.748160 5.752535 7.079692 6.041972 2.168187 7.562188 7.480862 6.137991 6.789483 7.340857 3.833949 4.085872 2.461359 2.449433 0.000000 6.492354 5.151507 6.818314 6.545696 2.827511 5.253662 4.933893 7.390480 4.271142 2.808090 2.162486 4.649316 1.095679 5.140601 4.563653 5.502313 5.378993 2.166220 6.602598 5.796130 4.968871 5.414932 6.737890 2.344880 2.921872 2.473240 3.068476 1.751805 0.000000 4.879052 4.990200 5.034709 5.758948 3.306179 4.134619 2.642845 5.940446 3.060556 3.319107 4.399615 2.144363 4.495365 3.392916 1.083001 3.872199 5.148354 3.773194 4.798186 4.657765 2.147577 3.383151 6.114590 3.078906 4.409271 5.267553 4.756367 5.542305 4.624041 0.000000 2.861173 3.697834 3.681232 2.353312 6.660117 6.720946 4.593840 8.495545 5.466834 5.618390 7.409118 3.414872 6.882128 2.153049 3.870383 1.081187 7.888495 6.562901 7.229894 2.709866 3.399702 2.148549 8.853431 4.746241 6.103962 7.842077 8.287893 7.800246 6.170522 4.953373 0.000000 9.270319 5.219728 6.265572 7.310026 2.602534 2.171717 4.084513 3.315767 2.840346 2.669994 3.201259 5.125760 4.573268 6.069530 5.656142 7.258440 1.075184 5.493519 3.250889 6.106470 6.913337 7.611842 2.226103 3.743887 2.333156 2.815963 3.573437 5.183606 4.684103 5.302529 8.056424 0.000000 6.765421 7.246899 8.296484 8.423220 3.296217 6.147337 5.779570 8.083131 5.283758 4.246363 2.802178 5.436512 2.177585 6.379325 4.592187 6.575219 6.316024 1.095220 7.325757 7.496524 4.857140 5.882274 7.527903 4.035406 4.919794 3.817149 2.633808 2.532344 3.081446 4.090145 7.479708 5.747126 0.000000 5.693212 6.762677 7.985665 7.662425 4.012191 6.720165 5.930878 8.849719 5.605543 4.444445 3.498164 5.263059 2.175550 5.850411 4.496815 5.765290 7.048247 1.093850 7.947792 6.968515 4.385431 5.069787 8.358203 3.829690 5.022135 4.328497 3.808131 2.507340 2.507544 4.406457 6.511694 6.476482 1.770129 0.000000 5.281121 5.682635 6.639181 6.705810 2.718756 5.186594 4.319513 7.285839 4.059020 3.155058 2.839092 3.764955 2.177945 4.630096 2.958201 4.818416 5.686151 1.093121 6.328515 5.801432 3.242013 4.204896 6.943051 2.650049 4.000765 3.828120 3.227777 3.082416 2.528297 2.712775 5.741957 5.303103 1.767211 1.766585 0.000000 8.312504 4.506709 3.824943 5.815403 4.834155 2.151919 2.598920 2.134273 2.783634 4.265350 6.210512 3.898873 7.147908 4.701031 4.758469 6.017640 3.250418 7.348293 1.077338 4.559077 6.057750 6.579987 3.205336 4.872083 4.632819 6.382924 6.652636 8.135188 7.052505 4.636809 6.761639 4.231506 7.699665 8.220305 6.541714 0.000000 2.875126 6.009696 6.042185 6.025025 5.210030 6.443869 4.574240 8.330072 5.187026 5.115145 5.886791 3.407239 5.327781 3.872329 2.147927 3.401896 7.469227 4.173244 7.122159 5.375246 1.082786 2.153743 8.516454 4.403787 6.109853 6.813504 6.283422 6.228818 5.309711 2.476364 4.293273 7.499440 4.597482 4.193947 3.233461 6.824404 0.000000 11.341954 6.792843 7.248259 8.785038 5.093766 3.251196 5.530029 2.160414 4.596807 5.123488 5.831611 6.862899 7.268430 7.793127 7.523143 9.126165 2.194684 8.059725 3.175129 7.568495 8.892413 9.599929 1.079023 6.191112 4.853929 5.463262 5.953512 7.853092 7.415882 7.096193 9.892960 2.739216 8.174961 9.089558 7.759173 4.191839 9.507938 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2923051 0.1660807 0.1221372 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= 1.35D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.90D-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= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21457386280 -1580.21457386264 0.000000000160 -1580.21457386 2 1.574852152146e+03 -7.992613038500e+03 2.699057907047e+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 3.9745 311.95 0.1008 0.000 88 90 0.19400 89 90 0.65808 -1580.06851538 2 Singlet-A 4.2987 288.42 0.0347 0.000 88 90 0.66370 89 90 -0.21005 3 Singlet-A 4.6570 266.23 0.0422 0.000 86 90 -0.13013 86 92 -0.18826 88 91 0.21290 89 91 0.62103 4 Singlet-A 4.8605 255.09 0.0517 0.000 87 90 0.68822 5 Singlet-A 5.0254 246.71 0.0136 0.000 88 91 0.64907 89 91 -0.24486 6 Singlet-A 5.1756 239.56 0.4286 0.000 85 90 -0.28891 86 90 -0.23845 88 92 0.10843 89 92 0.56878 7 Singlet-A 5.2685 235.33 0.0017 0.000 84 90 0.62145 84 91 0.16406 85 90 0.22171 89 92 0.13461 8 Singlet-A 5.3493 231.78 0.0105 0.000 86 90 -0.17469 88 92 0.63189 89 92 -0.22142 9 Singlet-A 5.4050 229.39 0.2914 0.000 84 90 0.11967 85 90 -0.30686 86 90 0.56988 86 91 0.11624 88 92 0.14367 10 Singlet-A 5.5377 223.89 0.0164 0.000 84 90 -0.19359 85 90 0.44603 86 90 0.20728 86 91 0.18475 87 91 -0.20881 88 92 0.19361 89 92 0.23953 PT31492.600S Sat Dec 18 00:24:00 2021 GINC-BELVIS22 PAULAPLA 18-Dec-2021 0 Electronic spectrum triflumizole_E CONF187 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2145739 RMSD=5.331e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.7506914433 1.9142163395 0.5004766128 0 -0.5461496956 -1.8836482959 -1.7504046871 0 -1.255287374 -3.05589747 -0.0623369244 0 -2.6564617334 -2.3630111181 -1.5665229403 0 2.432720302 1.7153316688 -0.0899124536 0 2.754140471 -1.1705603457 0.5141403574 0 0.4969966429 -0.8782446478 0.8066620631 0 4.1134408943 -2.7073768224 1.3710214011 0 1.5622628717 -0.4686308424 0.2484534495 0 1.6740464522 0.6921123853 -0.7158835414 0 2.8252072373 2.7756903691 -0.9815756406 0 -0.7197992574 -0.1952371101 0.680996296 0 1.6567737414 3.5986874881 -1.5173592438 0 -1.7785217605 -0.7330093527 -0.0739861729 0 -0.9365905074 0.9945784128 1.3864029397 0 -3.0115221766 -0.0853105631 -0.1328830307 0 4.0265497369 -0.9078408369 0.0072303686 0 0.7742403701 4.1823598461 -0.4134299289 0 2.8810621495 -2.2745188727 1.3353242111 0 -1.5659191113 -1.9996257697 -0.8548513998 0 -2.1642163125 1.6428884675 1.3359472604 0 -3.1910688943 1.0954611275 0.574606209 0 4.838433113 -1.8584221498 0.5439933188 0 0.6689960477 1.0331219004 -0.9723444467 0 2.1586875757 0.3468687316 -1.6396826539 0 3.4090761162 2.3501606856 -1.8092941046 0 3.4880475888 3.4025957769 -0.3801987613 0 2.0885445952 4.4033721387 -2.1236322609 0 1.0531865186 2.9924423419 -2.2019473683 0 -0.1284757072 1.4068320368 1.9779172109 0 -3.817113709 -0.496743033 -0.7250921737 0 4.2283335101 -0.0827425988 -0.6519484887 0 1.3586395324 4.8111707251 0.2667031186 0 -0.026366528 4.7966673966 -0.835523665 0 0.3095027474 3.3916448941 0.1812982716 0 2.0346995506 -2.6926109317 1.8544836197 0 -2.3144576397 2.5663447431 1.880998769 0 5.8991133812 -1.9857647692 0.392228046 Gaussian 16 18-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/CONF18 #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 CONF187 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 2138.5320716939 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 -0.0416496936 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.096590 0.000000 6.102183 2.174078 0.000000 5.191624 2.171870 2.169322 0.000000 7.210376 4.958181 6.030488 6.686780 0.000000 8.114095 4.065535 4.467923 5.918253 2.965900 0.000000 5.952295 2.938976 2.927086 4.216733 3.358200 2.294715 0.000000 10.034431 5.668652 5.567695 7.387783 4.951717 2.223454 4.091808 0.000000 6.752397 3.231580 3.837855 4.967943 2.375264 1.408498 1.270501 3.575004 0.000000 6.652092 3.554441 4.801635 5.367557 1.419297 2.479740 2.483870 4.675719 1.513197 0.000000 7.767423 5.802291 7.176549 7.536386 1.439955 4.220795 4.687174 6.103956 3.692373 2.395216 0.000000 4.553073 2.965231 3.003776 3.674404 3.766026 3.612112 1.401029 5.490646 2.338727 2.910182 4.915041 0.000000 6.925656 5.912968 7.408150 7.358551 2.487313 5.298767 5.175817 7.358288 4.435099 3.015102 1.526311 4.987457 0.000000 4.021393 2.377623 2.381117 2.378098 4.871261 4.591554 2.444303 6.379765 3.366705 3.789885 5.859097 1.407157 5.713858 0.000000 4.022184 4.275067 4.313557 4.790734 3.748499 4.366940 2.428732 6.261591 3.111299 3.365489 4.788612 1.400092 4.683883 2.413741 0.000000 2.724695 3.453760 3.451626 2.714648 5.734452 5.902480 3.717687 7.739642 4.605634 4.785272 6.555381 2.434436 6.105866 1.394013 2.789217 0.000000 9.232944 4.995104 5.702350 7.018323 3.070955 1.394634 3.619076 2.259603 2.514717 2.935475 3.998670 4.846606 5.314980 5.808271 5.491273 7.087358 0.000000 6.041901 6.350385 7.525598 7.479386 2.990225 5.782227 5.212984 7.861488 4.763484 3.617037 2.551073 4.753239 1.529117 5.549114 4.040828 5.711717 6.055131 0.000000 8.745635 4.628205 4.435470 6.252417 4.260425 1.381730 2.812976 1.306674 2.486313 3.803320 5.556596 4.209247 6.643135 5.106283 5.026338 6.455294 2.223462 7.013424 0.000000 5.224734 1.362129 1.356570 1.351965 5.511366 4.606995 2.876412 6.140892 3.653320 4.214516 6.488582 2.516061 6.493518 1.503086 3.792695 2.505117 5.762889 6.624813 4.964683 0.000000 2.731572 4.957839 4.985974 4.971305 4.813538 5.725478 3.703824 7.637736 4.419027 4.454913 5.616805 2.427758 5.154267 2.789545 1.389214 2.421169 6.826221 4.259550 6.387559 4.292490 0.000000 1.763031 4.612631 4.624578 4.102593 5.696738 6.362706 4.189414 8.273555 5.014671 5.049495 6.437426 2.790053 5.843290 2.399847 2.398304 1.388164 7.511934 5.121410 6.986146 3.776774 1.390591 0.000000 10.304659 5.853087 6.239793 7.802713 4.354424 2.195067 4.458454 1.389357 3.571016 4.255098 5.277825 5.803353 6.644710 6.740367 6.496165 8.076131 1.360468 7.343389 2.151893 6.556861 7.869146 8.555657 0.000000 5.684940 3.254152 4.609887 4.790140 2.086820 3.378414 2.616824 5.598830 2.131557 1.091873 2.772341 2.484181 2.802655 3.149065 2.853609 3.937233 4.000009 3.200181 4.599898 3.769112 3.705013 4.158971 5.295707 0.000000 7.401107 3.507650 5.071692 5.525800 2.085563 2.701131 3.201050 4.713153 2.141453 1.098852 2.603176 3.736993 3.292599 4.372546 4.376925 5.402619 2.788463 4.258096 4.030405 4.471542 5.405695 5.838096 4.100340 1.770724 0.000000 8.491578 5.794171 7.350756 7.685290 2.076668 4.268813 5.074055 6.015748 3.948497 2.637233 1.098679 5.452358 2.171315 6.279204 5.561915 7.068660 3.780953 3.499679 5.617391 6.676989 6.438506 7.128756 5.029234 3.153270 2.367576 0.000000 8.418295 6.789447 8.019501 8.509088 2.011179 4.717226 5.355429 6.386678 4.369239 3.278720 1.092713 5.637066 2.164521 6.703264 5.338244 7.380451 4.361187 2.823807 5.961634 7.412953 6.163588 7.130576 5.509626 3.729892 3.562438 1.776561 0.000000 7.736730 6.826971 8.430353 8.283079 3.388220 6.202385 6.246209 8.177748 5.444279 3.990866 2.120451 6.074532 1.096134 6.748160 5.752535 7.079692 6.041972 2.168187 7.562188 7.480862 6.137991 6.789483 7.340857 3.833949 4.085872 2.461359 2.449433 0.000000 6.492354 5.151507 6.818314 6.545696 2.827511 5.253662 4.933893 7.390480 4.271142 2.808090 2.162486 4.649316 1.095679 5.140601 4.563653 5.502313 5.378993 2.166220 6.602598 5.796130 4.968871 5.414932 6.737890 2.344880 2.921872 2.473240 3.068476 1.751805 0.000000 4.879052 4.990200 5.034709 5.758948 3.306179 4.134619 2.642845 5.940446 3.060556 3.319107 4.399615 2.144363 4.495365 3.392916 1.083001 3.872199 5.148354 3.773194 4.798186 4.657765 2.147577 3.383151 6.114590 3.078906 4.409271 5.267553 4.756367 5.542305 4.624041 0.000000 2.861173 3.697834 3.681232 2.353312 6.660117 6.720946 4.593840 8.495545 5.466834 5.618390 7.409118 3.414872 6.882128 2.153049 3.870383 1.081187 7.888495 6.562901 7.229894 2.709866 3.399702 2.148549 8.853431 4.746241 6.103962 7.842077 8.287893 7.800246 6.170522 4.953373 0.000000 9.270319 5.219728 6.265572 7.310026 2.602534 2.171717 4.084513 3.315767 2.840346 2.669994 3.201259 5.125760 4.573268 6.069530 5.656142 7.258440 1.075184 5.493519 3.250889 6.106470 6.913337 7.611842 2.226103 3.743887 2.333156 2.815963 3.573437 5.183606 4.684103 5.302529 8.056424 0.000000 6.765421 7.246899 8.296484 8.423220 3.296217 6.147337 5.779570 8.083131 5.283758 4.246363 2.802178 5.436512 2.177585 6.379325 4.592187 6.575219 6.316024 1.095220 7.325757 7.496524 4.857140 5.882274 7.527903 4.035406 4.919794 3.817149 2.633808 2.532344 3.081446 4.090145 7.479708 5.747126 0.000000 5.693212 6.762677 7.985665 7.662425 4.012191 6.720165 5.930878 8.849719 5.605543 4.444445 3.498164 5.263059 2.175550 5.850411 4.496815 5.765290 7.048247 1.093850 7.947792 6.968515 4.385431 5.069787 8.358203 3.829690 5.022135 4.328497 3.808131 2.507340 2.507544 4.406457 6.511694 6.476482 1.770129 0.000000 5.281121 5.682635 6.639181 6.705810 2.718756 5.186594 4.319513 7.285839 4.059020 3.155058 2.839092 3.764955 2.177945 4.630096 2.958201 4.818416 5.686151 1.093121 6.328515 5.801432 3.242013 4.204896 6.943051 2.650049 4.000765 3.828120 3.227777 3.082416 2.528297 2.712775 5.741957 5.303103 1.767211 1.766585 0.000000 8.312504 4.506709 3.824943 5.815403 4.834155 2.151919 2.598920 2.134273 2.783634 4.265350 6.210512 3.898873 7.147908 4.701031 4.758469 6.017640 3.250418 7.348293 1.077338 4.559077 6.057750 6.579987 3.205336 4.872083 4.632819 6.382924 6.652636 8.135188 7.052505 4.636809 6.761639 4.231506 7.699665 8.220305 6.541714 0.000000 2.875126 6.009696 6.042185 6.025025 5.210030 6.443869 4.574240 8.330072 5.187026 5.115145 5.886791 3.407239 5.327781 3.872329 2.147927 3.401896 7.469227 4.173244 7.122159 5.375246 1.082786 2.153743 8.516454 4.403787 6.109853 6.813504 6.283422 6.228818 5.309711 2.476364 4.293273 7.499440 4.597482 4.193947 3.233461 6.824404 0.000000 11.341954 6.792843 7.248259 8.785038 5.093766 3.251196 5.530029 2.160414 4.596807 5.123488 5.831611 6.862899 7.268430 7.793127 7.523143 9.126165 2.194684 8.059725 3.175129 7.568495 8.892413 9.599929 1.079023 6.191112 4.853929 5.463262 5.953512 7.853092 7.415882 7.096193 9.892960 2.739216 8.174961 9.089558 7.759173 4.191839 9.507938 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2923051 0.1660807 0.1221372 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= 1.52D-06 NBF= 1040 NBsUse= 1035 1.00D-06 EigRej= 9.91D-07 NBFU= 1035 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= 1154 1154 1154 1154 1154 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21877846614 -1580.25667410662 -0.037895640480 -1580.29473286930 -0.038058762679 -1580.29529353164 -0.000560662339 -1580.29533561336 -0.000042081718 -1580.29533901039 -0.000003397030 -1580.29534017486 -0.000001164469 -1580.29534021633 -0.000000041472 -1580.29534022456 -0.000000008234 -1580.29534022470 -0.000000000142 -1580.29534022485 -0.000000000148 -1580.29534022 11 1.574470256075e+03 -7.992798788360e+03 2.699544786616e+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. PT33694S Sat Dec 18 00:59:13 2021 GINC-BELVIS22 PAULAPLA 18-Dec-2021 0 Single Point triflumizole_E CONF187 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2953402 RMSD=5.964e-09 Dipole=0.2481891,2.7818661,-1.2153096 Quadrupole=-2.5907775,-2.6685361,5.2593136,13.2355615,-11.1970999,1.4791057 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.7506914433 1.9142163395 0.5004766128 0 -0.5461496956 -1.8836482959 -1.7504046871 0 -1.255287374 -3.05589747 -0.0623369244 0 -2.6564617334 -2.3630111181 -1.5665229403 0 2.432720302 1.7153316688 -0.0899124536 0 2.754140471 -1.1705603457 0.5141403574 0 0.4969966429 -0.8782446478 0.8066620631 0 4.1134408943 -2.7073768224 1.3710214011 0 1.5622628717 -0.4686308424 0.2484534495 0 1.6740464522 0.6921123853 -0.7158835414 0 2.8252072373 2.7756903691 -0.9815756406 0 -0.7197992574 -0.1952371101 0.680996296 0 1.6567737414 3.5986874881 -1.5173592438 0 -1.7785217605 -0.7330093527 -0.0739861729 0 -0.9365905074 0.9945784128 1.3864029397 0 -3.0115221766 -0.0853105631 -0.1328830307 0 4.0265497369 -0.9078408369 0.0072303686 0 0.7742403701 4.1823598461 -0.4134299289 0 2.8810621495 -2.2745188727 1.3353242111 0 -1.5659191113 -1.9996257697 -0.8548513998 0 -2.1642163125 1.6428884675 1.3359472604 0 -3.1910688943 1.0954611275 0.574606209 0 4.838433113 -1.8584221498 0.5439933188 0 0.6689960477 1.0331219004 -0.9723444467 0 2.1586875757 0.3468687316 -1.6396826539 0 3.4090761162 2.3501606856 -1.8092941046 0 3.4880475888 3.4025957769 -0.3801987613 0 2.0885445952 4.4033721387 -2.1236322609 0 1.0531865186 2.9924423419 -2.2019473683 0 -0.1284757072 1.4068320368 1.9779172109 0 -3.817113709 -0.496743033 -0.7250921737 0 4.2283335101 -0.0827425988 -0.6519484887 0 1.3586395324 4.8111707251 0.2667031186 0 -0.026366528 4.7966673966 -0.835523665 0 0.3095027474 3.3916448941 0.1812982716 0 2.0346995506 -2.6926109317 1.8544836197 0 -2.3144576397 2.5663447431 1.880998769 0 5.8991133812 -1.9857647692 0.392228046