Gaussian 16 GINC-BELVIS2 PAULAPLA Optimization tetraconazole CONF264 octanol EM64L-G16RevC.01 25-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 94 94 588 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C13H11Cl2F4N3O)] C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 361.0582127999998 0 1 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2614810/Gau-11902.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2614810/" chk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/octanol/CONF264/op #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 tetraconazole CONF264 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7344 1.7284 1.3581 1.3546 1.352 1.3508 1.4348 1.3334 1.3329 1.4432 1.3341 1.3085 1.3117 1.3466 1.5301 1.5204 1.5091 1.0921 1.0905 1.0885 1.0916 1.0913 1.3939 1.394 1.3872 1.3835 1.081 1.5283 1.3828 1.0812 1.3841 1.081 1.0787 1.0906 1.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 119.1307 120.811 109.8987 129.1641 102.6341 102.503 111.5505 112.7615 106.136 112.1886 104.4486 109.2061 110.8434 108.5462 107.5883 109.5395 113.0225 107.1377 109.4392 108.0093 112.0142 110.0584 109.5776 107.7077 122.4815 120.9261 116.5842 120.7465 116.8067 122.4459 122.4365 119.9435 117.6181 105.3395 111.9722 108.4335 112.3116 109.9352 108.7522 118.7141 120.4655 120.8203 118.8675 120.1617 120.9707 110.0711 123.0682 126.8587 119.2362 119.8226 120.9411 107.8391 108.8713 109.5292 108.9334 109.5727 111.9999 114.8914 121.7983 123.3091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 18 -135.4233 104.7628 -13.6893 -58.8818 59.4067 -178.6873 -176.5752 -0.299 65.4077 -54.9378 -170.5578 -110.0748 129.5798 13.9597 0.4348 179.9484 176.3092 -4.1772 0.0748 -179.5536 -0.3568 -179.8474 0.175 179.7971 -173.2043 -53.4515 65.9248 59.4925 179.2452 -61.3784 -60.0303 59.7225 179.0988 -60.6311 57.9167 176.18 66.9815 -174.4707 -56.2074 -174.8562 -56.3084 61.9549 -134.4687 46.6136 98.5664 -80.3514 -16.7382 164.3441 -0.489 179.8537 178.4729 -1.1844 179.976 -0.5429 0.9968 -179.5221 -179.1025 0.9663 0.5675 -179.3637 -0.1991 179.7149 -179.6916 0.2224 175.3961 58.0401 -63.3304 60.7189 -56.6372 -178.0076 -62.6216 -179.9776 58.6519 -179.5546 0.296 0.3763 -179.7731 179.3754 -0.4744 -0.5379 179.6124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 611 A 588 A 950 611 2378.2142702816 34 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= 588 RedAO= T EigKep= 1.01D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 5.17D-07 NBFU= 586 Berny optimization. local minimum Step number 15 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00391 0.00438 0.00576 0.00733 0.01236 0.01578 0.01766 0.02156 0.02226 0.02248 0.02276 0.02287 0.02296 0.02304 0.02313 0.02451 0.02641 0.02668 0.03781 0.04203 0.04965 0.05113 0.05286 0.05443 0.05618 0.05682 0.05944 0.07244 0.07713 0.08352 0.08462 0.09545 0.11085 0.12937 0.13750 0.15684 0.15966 0.15986 0.16007 0.16028 0.16102 0.17276 0.18470 0.18903 0.19282 0.21272 0.21991 0.22350 0.22908 0.23121 0.23354 0.23706 0.24120 0.24574 0.24665 0.24905 0.25009 0.25518 0.26754 0.27213 0.28544 0.30118 0.30412 0.31613 0.32136 0.32408 0.34094 0.34655 0.34714 0.34741 0.34781 0.35075 0.35423 0.35834 0.35877 0.36139 0.36167 0.36887 0.39554 0.43509 0.44056 0.45744 0.47639 0.47965 0.48480 0.49342 0.51999 0.53479 0.54109 0.54516 0.54777 0.55712 0.57354 0.61538 0.64523 -3.82366094e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.34239 3.33061 2.60709 2.59690 2.57973 2.57627 2.76727 2.52260 2.56736 2.75274 2.54025 2.49843 2.50591 2.57137 2.90926 2.88506 2.86959 2.06200 2.06246 2.05734 2.06169 2.05824 2.64655 2.64811 2.63175 2.62599 2.04393 2.90962 2.62243 2.04368 2.62531 2.04524 2.03831 2.06035 2.03994 2.05312 2.11286 1.91234 2.25550 1.79359 1.79567 1.93284 1.97834 1.85741 1.95591 1.82923 1.90096 1.94380 1.88794 1.87379 1.90986 1.95966 1.88648 1.90234 1.86706 1.91670 1.93759 1.92779 1.91137 2.14151 2.10843 2.03292 2.11356 2.02892 2.14068 2.13786 2.08284 2.06245 1.83041 1.95955 1.88500 1.96568 1.91625 1.90439 2.06593 2.10459 2.11266 2.07024 2.10464 2.10831 1.92332 2.14426 2.21561 2.07631 2.08818 2.11869 1.87901 1.90210 1.91497 1.90370 1.91601 1.94671 1.99979 2.12748 2.15590 -2.41056 1.77634 -0.29652 -1.03374 1.02776 -3.12285 -3.08116 -0.00856 1.17471 -0.92471 -2.95664 -1.88292 2.30084 0.26891 0.01015 -3.13067 3.07543 -0.06539 0.00441 -3.13339 -0.00689 3.13389 0.00140 3.13914 -3.05045 -0.96400 1.13071 1.01713 3.10359 -1.08489 -1.07192 1.01453 3.10924 -1.06276 0.98943 3.11317 1.16517 -3.06583 -0.94209 -3.05908 -1.00689 1.11685 -2.33462 0.83510 1.74514 -1.36832 -0.27062 2.89910 0.00862 -3.12413 3.12323 -0.00953 3.12150 -0.01081 0.00635 -3.12595 -3.12815 0.01184 0.00501 -3.13819 0.00120 -3.13837 3.13361 -0.00596 3.07076 1.02379 -1.09551 1.08427 -0.96270 -3.08200 -1.07781 -3.12478 1.03911 -3.13976 0.00315 0.00345 -3.13683 3.13677 -0.00615 -0.00684 3.13342 0.00002 0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00002 -0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00002 0.00003 0.00002 0.00000 0.00004 0.00002 -0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -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 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00003 -0.00022 -0.00012 0.00004 0.00014 0.00001 -0.00002 -0.00005 -0.00011 -0.00008 0.00004 -0.00007 -0.00005 -0.00006 0.00002 0.00008 0.00010 0.00005 -0.00001 0.00003 0.00002 0.00005 0.00010 0.00007 -0.00001 0.00025 0.00009 0.00001 0.00004 0.00002 0.00004 0.00005 0.00003 0.00034 0.00004 0.00005 0.00008 -0.00004 -0.00002 -0.00026 0.00004 -0.00004 0.00025 0.00009 -0.00008 -0.00001 0.00039 -0.00007 0.00001 0.00002 -0.00033 0.00026 -0.00054 0.00009 -0.00003 0.00045 -0.00026 -0.00003 0.00007 -0.00004 -0.00010 0.00007 0.00003 0.00002 0.00019 -0.00022 0.00003 -0.00017 -0.00001 0.00021 0.00001 -0.00008 0.00000 0.00001 -0.00001 0.00004 -0.00007 0.00003 -0.00003 0.00005 -0.00002 0.00004 0.00002 -0.00005 -0.00006 0.00001 0.00012 -0.00009 0.00009 -0.00007 0.00005 -0.00001 -0.00004 0.00619 0.00639 0.00695 -0.00270 -0.00263 -0.00253 -0.00197 0.00037 -0.00553 -0.00578 -0.00556 -0.00838 -0.00863 -0.00841 -0.00040 -0.00027 0.00219 0.00232 -0.00024 -0.00037 0.00024 0.00010 0.00000 0.00014 -0.00053 -0.00004 -0.00044 -0.00068 -0.00019 -0.00059 -0.00057 -0.00008 -0.00048 -0.00045 -0.00097 -0.00101 -0.00042 -0.00094 -0.00097 -0.00033 -0.00085 -0.00089 -0.00149 -0.00145 -0.00137 -0.00133 -0.00157 -0.00153 0.00011 -0.00005 0.00007 -0.00009 -0.00006 0.00032 -0.00002 0.00035 -0.00005 -0.00002 0.00010 0.00013 0.00010 0.00016 -0.00027 -0.00020 -0.00078 -0.00066 -0.00066 -0.00081 -0.00069 -0.00070 -0.00103 -0.00091 -0.00092 0.00007 -0.00002 0.00004 -0.00005 -0.00017 -0.00008 -0.00023 -0.00014 0.00006 0.00006 -0.00010 0.00019 0.00010 0.00000 -0.00014 0.00005 0.00006 0.00004 0.00012 0.00007 -0.00001 0.00008 0.00005 0.00005 -0.00002 -0.00005 -0.00008 -0.00003 0.00002 -0.00001 -0.00002 -0.00002 -0.00007 -0.00004 0.00001 -0.00014 -0.00005 -0.00002 -0.00002 -0.00001 -0.00004 -0.00003 -0.00002 -0.00033 -0.00006 -0.00004 -0.00005 0.00003 0.00002 0.00024 -0.00003 0.00002 -0.00023 -0.00006 0.00008 0.00003 -0.00038 0.00010 -0.00001 0.00000 0.00026 -0.00023 0.00048 -0.00010 0.00003 -0.00040 0.00024 0.00004 -0.00007 0.00004 0.00006 -0.00004 -0.00002 -0.00002 -0.00017 0.00020 -0.00001 0.00014 0.00004 -0.00020 -0.00001 0.00004 -0.00001 -0.00000 0.00002 -0.00003 0.00004 -0.00001 0.00002 -0.00003 0.00001 -0.00003 -0.00002 0.00005 0.00004 -0.00001 -0.00007 0.00005 -0.00005 0.00004 -0.00004 0.00000 0.00003 -0.00615 -0.00635 -0.00685 0.00258 0.00252 0.00241 0.00203 -0.00018 0.00529 0.00553 0.00538 0.00798 0.00822 0.00806 0.00022 0.00016 -0.00223 -0.00228 0.00009 0.00033 -0.00015 -0.00009 0.00003 -0.00020 0.00057 0.00010 0.00042 0.00071 0.00024 0.00056 0.00062 0.00016 0.00047 0.00053 0.00100 0.00104 0.00050 0.00097 0.00102 0.00043 0.00090 0.00095 0.00156 0.00149 0.00145 0.00139 0.00161 0.00155 -0.00009 0.00003 -0.00003 0.00009 0.00005 -0.00026 -0.00002 -0.00032 0.00002 0.00001 -0.00009 -0.00011 -0.00006 -0.00012 0.00024 0.00018 0.00063 0.00056 0.00056 0.00063 0.00055 0.00056 0.00085 0.00078 0.00079 -0.00005 0.00001 -0.00004 0.00003 0.00012 0.00006 0.00019 0.00012 0.00007 0.00007 -0.00007 -0.00003 -0.00002 0.00004 -0.00000 0.00006 0.00003 -0.00001 0.00001 -0.00001 0.00004 0.00001 0.00000 -0.00000 0.00000 0.00003 0.00002 0.00002 0.00001 0.00002 -0.00000 0.00004 0.00004 0.00003 0.00000 0.00011 0.00004 -0.00000 0.00003 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00001 -0.00003 0.00002 0.00003 -0.00001 0.00001 0.00001 0.00003 -0.00000 0.00002 -0.00008 0.00003 -0.00006 -0.00001 0.00001 0.00005 -0.00002 0.00001 -0.00001 0.00000 -0.00004 0.00003 0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00003 0.00003 0.00001 0.00001 -0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00003 -0.00001 0.00000 -0.00000 -0.00000 -0.00003 0.00000 0.00005 -0.00003 0.00004 -0.00003 0.00001 -0.00001 -0.00000 0.00003 0.00004 0.00010 -0.00012 -0.00011 -0.00012 0.00006 0.00019 -0.00023 -0.00025 -0.00018 -0.00040 -0.00041 -0.00034 -0.00018 -0.00011 -0.00004 0.00004 -0.00014 -0.00004 0.00009 0.00001 0.00004 -0.00006 0.00004 0.00006 -0.00002 0.00003 0.00005 -0.00003 0.00005 0.00007 -0.00001 0.00007 0.00002 0.00003 0.00008 0.00003 0.00004 0.00010 0.00005 0.00006 0.00007 0.00005 0.00008 0.00006 0.00004 0.00002 0.00002 -0.00002 0.00005 0.00001 -0.00001 0.00006 -0.00003 0.00004 -0.00002 -0.00001 0.00001 0.00003 0.00004 0.00004 -0.00003 -0.00003 -0.00014 -0.00010 -0.00010 -0.00019 -0.00014 -0.00015 -0.00018 -0.00013 -0.00014 0.00002 -0.00001 0.00000 -0.00002 -0.00005 -0.00002 -0.00005 -0.00002 3.34245 3.33068 2.60702 2.59687 2.57971 2.57631 2.76727 2.52266 2.56739 2.75273 2.54026 2.49842 2.50594 2.57138 2.90927 2.88506 2.86959 2.06203 2.06248 2.05736 2.06169 2.05827 2.64655 2.64815 2.63179 2.62602 2.04394 2.90973 2.62247 2.04368 2.62534 2.04525 2.03831 2.06036 2.03995 2.05313 2.11284 1.91235 2.25553 1.79359 1.79567 1.93281 1.97835 1.85738 1.95593 1.82926 1.90095 1.94381 1.88795 1.87381 1.90985 1.95968 1.88640 1.90237 1.86700 1.91669 1.93760 1.92783 1.91135 2.14152 2.10842 2.03293 2.11352 2.02895 2.14069 2.13786 2.08286 2.06243 1.83043 1.95952 1.88504 1.96569 1.91626 1.90435 2.06592 2.10459 2.11267 2.07025 2.10461 2.10833 1.92331 2.14428 2.21559 2.07632 2.08818 2.11869 1.87899 1.90210 1.91502 1.90367 1.91605 1.94669 1.99981 2.12747 2.15590 -2.41053 1.77638 -0.29642 -1.03386 1.02766 -3.12296 -3.08110 -0.00836 1.17448 -0.92496 -2.95682 -1.88332 2.30043 0.26857 0.00997 -3.13078 3.07539 -0.06535 0.00427 -3.13343 -0.00680 3.13390 0.00144 3.13907 -3.05042 -0.96393 1.13069 1.01716 3.10364 -1.08492 -1.07188 1.01461 3.10923 -1.06269 0.98945 3.11321 1.16525 -3.06580 -0.94205 -3.05898 -1.00684 1.11691 -2.33455 0.83514 1.74522 -1.36827 -0.27058 2.89911 0.00865 -3.12415 3.12327 -0.00953 3.12149 -0.01075 0.00631 -3.12592 -3.12817 0.01183 0.00502 -3.13816 0.00125 -3.13833 3.13358 -0.00599 3.07061 1.02369 -1.09561 1.08408 -0.96284 -3.08214 -1.07799 -3.12491 1.03897 -3.13975 0.00314 0.00345 -3.13685 3.13673 -0.00617 -0.00689 3.13340 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.001197 0.000183 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.911831e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7687 1.7625 1.3796 1.3742 1.3651 1.3633 1.4644 1.3349 1.3586 1.4567 1.3442 1.3221 1.3261 1.3607 1.5395 1.5267 1.5185 1.0912 1.0914 1.0887 1.091 1.0892 1.4005 1.4013 1.3927 1.3896 1.0816 1.5397 1.3877 1.0815 1.3893 1.0823 1.0786 1.0903 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 117.635 121.0579 109.5692 129.2307 102.7654 102.8845 110.7434 113.3505 106.4215 112.0652 104.8074 108.9168 111.3715 108.171 107.36 109.4267 112.28 108.0873 108.996 106.9745 109.8187 111.0156 110.4542 109.5133 122.6997 120.804 116.478 121.098 116.2486 122.6517 122.4905 119.3378 118.1697 104.8747 112.274 108.0028 112.6252 109.793 109.1136 118.369 120.5842 121.0467 118.6161 120.5868 120.797 110.1982 122.8569 126.9449 118.9638 119.6439 121.3923 107.6596 108.9822 109.7198 109.0739 109.7794 111.5385 114.5797 121.8958 123.5241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 -138.1152 101.7767 -16.9894 -59.2287 58.8865 -178.9259 -176.5373 -0.4903 67.3061 -52.982 -169.4029 -107.8836 131.8283 15.4074 0.5817 -179.3741 176.2093 -3.7466 0.2529 -179.53 -0.3949 179.5587 0.0805 179.8594 -174.7782 -55.233 64.7848 58.2773 177.8225 -62.1597 -61.4167 58.1285 178.1463 -60.8915 56.6903 178.3716 66.7591 -175.6591 -53.9777 -175.2723 -57.6905 63.9908 -133.7641 47.8475 99.9892 -78.3992 -15.5056 166.106 0.4941 -178.9997 178.9477 -0.5462 178.8486 -0.6191 0.3637 -179.104 -179.2296 0.6781 0.2871 -179.8051 0.069 -179.8154 179.5426 -0.3417 175.9415 58.6588 -62.768 62.1242 -55.1585 -176.5853 -61.7539 -179.0366 59.5366 -179.8953 0.1803 0.1974 -179.727 179.7238 -0.3523 -0.3921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0420002333 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.340558 0.000000 6.053656 7.946210 0.000000 5.013532 5.858289 2.157021 0.000000 6.830502 6.400820 3.509773 2.749056 0.000000 7.660686 7.691770 2.700151 2.713344 2.184390 0.000000 4.952939 6.732587 2.231008 2.232596 2.734527 3.491539 0.000000 4.451145 6.651698 6.408395 5.877429 5.862798 7.511470 4.278029 0.000000 4.226037 7.208526 7.160061 6.702865 7.050675 8.561121 5.186398 1.332912 0.000000 5.498472 6.719823 8.436227 7.607196 7.370030 9.245143 6.261026 2.168278 2.238032 0.000000 3.098654 6.036966 4.263267 3.727646 4.610516 5.763920 2.412968 2.448561 3.020531 4.398694 0.000000 4.370568 6.767994 5.025595 4.739535 4.793755 6.252364 2.919037 1.443189 2.414552 3.576053 1.530105 0.000000 3.836142 6.759597 2.824374 2.832934 4.087424 4.724722 1.434817 3.791773 4.381702 5.850006 1.520416 2.522291 0.000000 2.724500 4.527999 4.753831 3.490067 4.409130 5.739863 2.983014 2.958626 3.605607 4.359527 1.509053 2.530841 2.514337 0.000000 1.734376 3.974524 5.552632 4.102688 5.494195 6.622411 4.136502 3.845106 4.112733 4.849886 2.545471 3.717258 3.446283 1.393897 0.000000 3.990822 3.978351 4.952406 3.430763 3.573837 5.246230 3.102455 3.402326 4.370084 4.518700 2.526408 3.006810 3.268914 1.394006 2.371776 0.000000 5.553236 6.832305 1.358070 1.354638 2.345243 2.345258 1.333401 5.543356 6.444040 7.448124 3.535393 4.228284 2.387331 3.774006 4.712881 3.722622 0.000000 2.665032 2.689676 6.404073 4.622366 5.883652 7.050950 5.102839 4.837078 5.153048 5.410345 3.829511 4.861937 4.654416 2.437623 1.387189 2.763121 5.470139 0.000000 4.494274 2.698610 5.877845 4.023118 4.111692 5.751639 4.289291 4.486626 5.362947 5.112176 3.813120 4.331957 4.518035 2.434390 2.761066 1.383514 4.625391 2.407466 0.000000 5.211877 6.340028 7.284752 6.508889 6.105360 7.991559 5.074028 1.334087 2.183325 1.311697 3.484239 2.508875 4.838301 3.517379 4.327707 3.525005 6.258755 5.001365 4.314804 0.000000 3.956173 1.728429 6.536304 4.576425 5.275007 6.646950 5.150509 5.090027 5.685455 5.516309 4.308602 5.093418 5.078481 2.799642 2.383205 2.382996 5.419739 1.382818 1.384059 4.979881 0.000000 6.877556 7.268154 2.343645 2.362741 1.351971 1.350843 2.328931 6.234303 7.314352 8.001527 4.635052 4.964478 3.695713 4.749544 5.805769 4.274638 1.528308 6.387597 5.008560 6.730923 6.027404 0.000000 4.895138 7.205680 8.300555 7.643992 7.808295 9.488876 6.243859 2.061996 1.308513 1.346590 4.101117 3.447893 5.548416 4.332281 4.673410 4.887389 7.474953 5.449912 5.637636 2.073315 5.875990 8.243604 0.000000 2.545928 6.486767 4.871355 4.478383 5.665274 6.666631 3.309673 2.648571 2.698510 4.471155 1.092051 2.112480 2.081539 2.134027 2.640384 3.398418 4.363184 4.019200 4.557718 3.823050 4.788644 5.592087 3.854118 0.000000 4.933000 7.826968 5.086414 5.246823 5.334094 6.578951 3.207074 2.067140 2.670981 4.165015 2.155568 1.090478 2.709931 3.463544 4.573317 4.039302 4.531788 5.810019 5.390362 3.229846 6.134550 5.284774 3.829578 2.429426 0.000000 5.137140 6.695465 4.889115 4.552838 4.022138 5.678159 2.689359 2.053539 3.279776 3.886919 2.197456 1.088505 2.858183 2.838007 4.180862 2.795278 3.933519 5.150604 4.085869 2.626740 5.094648 4.351601 4.101722 3.051255 1.753147 0.000000 4.437471 7.819891 3.035222 3.687942 4.780799 5.235492 2.053995 4.048536 4.488194 6.195168 2.154498 2.750048 1.091642 3.454152 4.343888 4.254448 2.985622 5.627645 5.553379 5.228991 6.123014 4.204195 5.750931 2.379906 2.483879 3.193276 0.000000 3.419370 6.585275 2.709437 2.523945 4.490342 4.789626 2.103211 4.583588 5.018570 6.530306 2.148156 3.463524 1.091304 2.728264 3.258763 3.610946 2.511039 4.396093 4.662300 5.610766 4.977062 4.006329 6.155292 2.410917 3.701842 3.858158 1.762761 0.000000 4.869287 4.812623 4.733820 3.498043 2.890450 4.797066 2.737956 3.355245 4.532751 4.604099 2.732688 2.766616 3.278014 2.148543 3.362546 1.081023 3.440451 3.843768 2.114090 3.425598 3.350462 3.695891 5.092715 3.758510 3.725876 2.182987 4.148775 3.864983 0.000000 2.786574 2.840739 7.182102 5.409778 6.879696 7.909309 6.048819 5.669413 5.794535 6.071907 4.692891 5.785063 5.483708 3.412323 2.148041 3.844275 6.351605 1.081174 3.389633 5.837335 2.147815 7.332536 6.007523 4.696842 6.684489 6.162818 6.409130 5.088916 4.924941 0.000000 5.575266 2.857916 6.327308 4.473668 3.970497 5.735554 4.791214 5.130448 6.124419 5.594018 4.667706 4.977820 5.274539 3.407264 3.842060 2.141431 5.012532 3.390313 1.081048 4.763296 2.150398 5.074126 6.309243 5.502207 6.024638 4.522689 6.290580 5.492523 2.427927 4.287959 0.000000 5.803968 6.124768 7.192531 6.330914 5.518135 7.538273 4.967117 2.124614 3.209552 2.140513 3.841454 2.843213 5.036878 3.699844 4.651743 3.292108 6.058788 5.169944 3.970951 1.078748 4.860948 6.299339 3.131545 4.425120 3.638778 2.524879 5.518055 5.847269 2.966239 6.090538 4.192981 0.000000 7.503712 8.181659 2.666858 3.312371 2.000732 2.000291 2.623709 6.343818 7.438685 8.166295 4.964252 5.027857 3.993680 5.336009 6.507383 4.911355 2.184903 7.209081 5.780787 6.869892 6.878397 1.090571 8.399739 5.901373 5.161964 4.352706 4.253877 4.487902 4.178547 8.185950 5.825242 6.429699 0.000000 5.269112 7.801892 9.189152 8.542641 8.852380 10.490222 7.200647 3.101847 2.089181 2.138613 4.960882 4.431947 6.391404 5.179845 5.309675 5.829772 8.421890 6.024902 6.495371 3.115323 6.569672 9.259544 1.079084 4.538135 4.710867 5.152414 6.538054 6.915276 6.118454 6.427309 7.198205 4.144908 9.426398 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2438804 0.1612649 0.1285976 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.395714 0.000000 6.203485 8.035327 0.000000 5.130710 5.934316 2.182929 0.000000 6.928179 6.388440 3.546219 2.788462 0.000000 7.783955 7.723749 2.727425 2.726475 2.202577 0.000000 5.050027 6.748224 2.254195 2.254300 2.752578 3.516883 0.000000 4.492747 6.743039 6.428328 5.951768 5.929631 7.570619 4.288596 0.000000 4.284423 7.329122 7.228017 6.815907 7.154689 8.662085 5.247943 1.358587 0.000000 5.539717 6.817705 8.475754 7.699847 7.422771 9.305857 6.275389 2.190063 2.257462 0.000000 3.143344 6.088705 4.292530 3.772834 4.671559 5.816993 2.435298 2.475179 3.084352 4.440372 0.000000 4.410771 6.847834 5.023169 4.793584 4.872214 6.307543 2.923360 1.456687 2.451465 3.611252 1.539517 0.000000 3.913980 6.793886 2.838109 2.838516 4.131524 4.757706 1.464376 3.814949 4.450492 5.890008 1.526710 2.523073 0.000000 2.765603 4.570434 4.814453 3.561027 4.452427 5.797383 2.997400 2.989278 3.671019 4.395617 1.518520 2.555230 2.525584 0.000000 1.768714 4.010723 5.650123 4.188005 5.537200 6.693879 4.172841 3.878336 4.178226 4.886738 2.562245 3.743813 3.476222 1.400493 0.000000 4.037647 4.016999 4.987423 3.492290 3.586171 5.279398 3.079402 3.442172 4.442132 4.560573 2.539497 3.043796 3.264957 1.401320 2.382245 0.000000 5.668830 6.877545 1.379612 1.374219 2.366783 2.366683 1.334902 5.569606 6.516715 7.484363 3.561378 4.241949 2.395783 3.813527 4.776171 3.734542 0.000000 2.691962 2.720476 6.501946 4.704533 5.905642 7.110740 5.127774 4.885910 5.232049 5.463566 3.852057 4.901885 4.679431 2.450613 1.392663 2.777889 5.526856 0.000000 4.540590 2.731028 5.919883 4.080901 4.091855 5.769615 4.264768 4.540104 5.447484 5.169615 3.832750 4.378590 4.517220 2.446784 2.773390 1.389616 4.634967 2.421631 0.000000 5.243056 6.417900 7.295327 6.576526 6.144125 8.031880 5.062176 1.344244 2.208200 1.326070 3.504438 2.530961 4.852111 3.532927 4.345152 3.548003 6.269321 5.034804 4.353218 0.000000 3.989275 1.762485 6.603857 4.641007 5.264363 6.677701 5.144175 5.142378 5.768725 5.575556 4.326224 5.135850 5.084698 2.807968 2.387862 2.389617 5.447628 1.387729 1.389255 5.018212 0.000000 6.992218 7.286893 2.363691 2.385822 1.365133 1.363302 2.344924 6.279160 7.402596 8.042818 4.683449 5.010980 3.730342 4.794662 5.864253 4.288274 1.539704 6.432144 5.005634 6.752171 6.039820 0.000000 4.955002 7.330316 8.373342 7.763740 7.899535 9.585385 6.298313 2.094638 1.322110 1.360709 4.167036 3.493238 5.619166 4.397123 4.739834 4.957904 7.546561 5.531934 5.722993 2.101119 5.962969 8.323542 0.000000 2.572894 6.537286 4.899058 4.508001 5.722225 6.713523 3.339173 2.689957 2.780457 4.533846 1.091161 2.123803 2.091168 2.137962 2.649696 3.410846 4.386943 4.036428 4.577254 3.861427 4.804286 5.638589 3.941341 0.000000 4.957372 7.903004 5.078963 5.295536 5.439701 6.649778 3.237157 2.074778 2.686324 4.198350 2.163094 1.091407 2.718706 3.484663 4.592228 4.078004 4.554683 5.842136 5.437380 3.256906 6.172886 5.353946 3.861102 2.430167 0.000000 5.180349 6.776459 4.857856 4.596841 4.092639 5.717387 2.655155 2.062421 3.312720 3.919230 2.196880 1.088698 2.836008 2.858393 4.205894 2.831522 3.921729 5.190745 4.133498 2.646422 5.138163 4.376773 4.143180 3.054355 1.764718 0.000000 4.529651 7.861385 2.991214 3.662296 4.811590 5.237873 2.065797 4.081725 4.571518 6.251278 2.171587 2.750837 1.090998 3.473924 4.385607 4.254659 2.959907 5.663681 5.556659 5.255265 6.136799 4.213518 5.838869 2.414057 2.492417 3.161349 0.000000 3.536997 6.592684 2.714606 2.460215 4.471505 4.766256 2.100530 4.624827 5.119937 6.589413 2.163180 3.473727 1.089176 2.733518 3.297397 3.581456 2.479335 4.416708 4.631058 5.634421 4.962088 3.988792 6.257772 2.447366 3.720208 3.834070 1.780567 0.000000 4.911159 4.856985 4.722074 3.530923 2.895744 4.807767 2.675345 3.390711 4.597857 4.648232 2.732926 2.797603 3.249100 2.149137 3.369818 1.081602 3.414295 3.859292 2.126028 3.452448 3.362188 3.683231 5.159309 3.761320 3.764150 2.218379 4.120171 3.805534 0.000000 2.802882 2.865856 7.292199 5.491136 6.900947 7.972269 6.081112 5.718348 5.872336 6.126945 4.716081 5.823718 5.513597 3.425626 2.154466 3.859339 6.415004 1.081468 3.403921 5.872097 2.154852 7.380902 6.090418 4.715136 6.713345 6.201775 6.452273 5.121907 4.940752 0.000000 5.622722 2.878812 6.352522 4.519256 3.928081 5.734238 4.755229 5.192584 6.215170 5.660613 4.691687 5.033835 5.270831 3.423492 3.855668 2.152435 5.007244 3.402787 1.082296 4.813271 2.154312 5.051317 6.400860 5.526598 6.084424 4.582697 6.288191 5.449710 2.451046 4.299730 0.000000 5.815937 6.171124 7.174551 6.371592 5.528671 7.551350 4.922487 2.131601 3.234979 2.154364 3.840486 2.860135 5.024395 3.687745 4.640742 3.284962 6.039362 5.172339 3.978440 1.078625 4.867594 6.291092 3.158767 4.440854 3.672004 2.545009 5.517122 5.830973 2.971823 6.094531 4.217365 0.000000 7.617856 8.191101 2.670566 3.332270 2.014137 2.013285 2.640622 6.373200 7.513195 8.187077 5.010588 5.064208 4.035235 5.373300 6.559955 4.912138 2.189069 7.246344 5.765213 6.871642 6.880560 1.090289 8.462123 5.951482 5.230919 4.360277 4.274416 4.486734 4.150813 8.228597 5.788780 6.402073 0.000000 5.340110 7.937611 9.277216 8.672874 8.947805 10.595378 7.267269 3.135617 2.102728 2.153904 5.035171 4.479128 6.475314 5.252851 5.388735 5.905402 8.505406 6.119947 6.587178 3.143512 6.667200 9.347732 1.079488 4.638012 4.742592 5.194396 6.642606 7.039580 6.187747 6.526870 7.294336 4.172607 9.497057 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2386799 0.1585835 0.1259893 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= 606 606 606 606 606 MxSgAt= 34 MxSgA2= 34. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2357.2674841390 34 34 34 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 -0.0416809319 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 611 A 588 A 588 950 611 94 94 2359.3169603655 34 34 34 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 -0.0419594838 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 611 A 588 A 588 950 611 94 94 2357.1380052091 34 34 34 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 -0.0418408392 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 611 A 588 A 588 950 611 94 94 2357.1964798734 34 34 34 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 -0.0418413800 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 611 A 588 A 588 950 611 94 94 2357.5878530133 34 34 34 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 -0.0418607061 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 611 A 588 A 588 950 611 94 94 2357.4323399862 34 34 34 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 -0.0418532051 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 611 A 588 A 588 950 611 94 94 2357.1090815982 34 34 34 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 -0.0418416682 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 611 A 588 A 588 950 611 94 94 2356.8798329771 34 34 34 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 -0.0418374795 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 611 A 588 A 588 950 611 94 94 2356.7080597285 34 34 34 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 -0.0418358302 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 611 A 588 A 588 950 611 94 94 2356.4427064591 34 34 34 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 -0.0418290106 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 611 A 588 A 588 950 611 94 94 2357.4393516749 34 34 34 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 -0.0418644417 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 611 A 588 A 588 950 611 94 94 2357.1028612799 34 34 34 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 -0.0418481325 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 611 A 588 A 588 950 611 94 94 2357.0481669971 34 34 34 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 -0.0418426285 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 611 A 588 A 588 950 611 94 94 2356.4854068510 34 34 34 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 -0.0418317633 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= 588 RedAO= T EigKep= 1.10D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 5.46D-07 NBFU= 586 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= 606 606 606 606 606 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.24635201567 -2061.40818058458 -0.161828568906 -2061.65777290870 -0.249592324125 -2061.67036675380 -0.012593845096 -2061.67826671130 -0.007899957503 -2061.67868316123 -0.000416449926 -2061.67872771336 -0.000044552126 -2061.67872999505 -0.000002281698 -2061.67873029455 -0.000000299498 -2061.67873034167 -0.000000047121 -2061.67873034347 -0.000000001796 -2061.67873034416 -0.000000000694 -2061.67873034410 0.000000000059 -2061.67873034421 -0.000000000106 -2061.67873034399 0.000000000222 -2061.67873034433 -0.000000000338 -2061.67873034421 0.000000000116 -2061.67873034 17 2.056116451011e+03 -9.622810348051e+03 3.126846088550e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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. -1.36084209e+00 -1.64846735e+00 -2.94972379e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 17 9 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.003147943 -0.005279903 -0.014089755 -0.007209542 0.013180641 0.003057976 0.010858357 -0.003066144 -0.009724970 -0.006280621 0.011956965 -0.004885337 -0.007524006 0.003350318 0.007677459 0.007057787 0.008582744 -0.001616897 0.001398970 -0.001984933 0.011245462 0.011035706 0.003587466 0.004883407 0.000793239 -0.008026482 -0.017124170 -0.013259086 0.000356872 0.007924325 -0.000686202 -0.001637847 -0.002603018 0.008956933 -0.001508243 0.001922852 -0.003986739 -0.005812125 -0.012012240 0.001074862 -0.001115327 0.000588529 0.000621413 0.002985724 0.005776578 0.001952623 -0.001412012 0.004700739 -0.002743065 -0.005661376 0.004225001 -0.003014178 0.002254390 -0.003442822 0.001769265 0.001412666 0.004504332 0.007392050 0.007753791 0.012769649 0.003581009 -0.006643853 -0.001517847 0.003572622 -0.007812074 0.001886079 -0.015666191 -0.007438519 -0.005488700 -0.000287431 0.000419451 0.000638143 -0.000018360 -0.001198555 -0.000820165 0.000051768 0.001184141 -0.000075174 0.001423452 -0.000512543 0.001258645 0.001791675 0.002428329 0.002199521 0.000948374 -0.000678258 -0.000505704 -0.000127343 0.000220188 -0.000363831 -0.000196151 0.000970419 0.000743758 0.000431327 0.000402569 -0.000452915 -0.000127373 -0.001035421 -0.000936320 -0.000437202 -0.000223058 -0.000342590 0.017124170 0.005675982 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2061.68278228969 -2061.68305084261 -0.000268552923 -2061.68305286189 -0.000002019280 -2061.68305408494 -0.000001223046 -2061.68305446679 -0.000000381853 -2061.68305448660 -0.000000019808 -2061.68305448904 -0.000000002446 -2061.68305448949 -0.000000000445 -2061.68305448920 0.000000000292 -2061.68305448935 -0.000000000156 -2061.68305448941 -0.000000000062 -2061.68305449 11 2.055418957849e+03 -9.578787849502e+03 3.105245033391e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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) PT113649.500S Wed Aug 25 17:33:21 2021 -1.30556671e+00 -1.72507373e+00 -3.00990772e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2061.6830545 2.964E-9 1.449E-5 -6.2228175,-1.9943828,8.2172002,-14.5986667,8.4447748,0.4984391 C01 [X(C13H11Cl2F4N3O1)] 1.7456053 -1.2460858 0.4136563 0.000006232 -0.000010253 -0.000021531 -0.000011970 0.000022122 0.000009407 -0.000021744 0.000004660 0.000025992 0.000005507 -0.000004872 0.000010734 0.000005215 -0.000000243 -0.000001454 0.000005384 0.000015040 0.000006768 -0.000004228 -0.000018805 0.000010660 0.000009682 0.000023255 -0.000001003 -0.000015894 -0.000029336 -0.000015528 -0.000026839 -0.000005650 -0.000008896 0.000014913 0.000011605 0.000005154 -0.000025966 0.000008764 -0.000015302 -0.000023594 -0.000007714 0.000005759 -0.000003139 -0.000009376 -0.000029682 0.000014589 -0.000000454 0.000013750 0.000007647 -0.000012418 0.000018027 0.000023883 0.000013770 -0.000052341 -0.000012466 0.000015449 -0.000013663 -0.000000588 0.000008205 0.000013506 0.000020864 -0.000003700 0.000004841 0.000004618 -0.000000773 0.000003450 -0.000006044 -0.000007029 0.000062230 0.000011256 0.000014082 -0.000023385 -0.000007468 -0.000005809 -0.000012999 0.000007715 -0.000004877 0.000000687 0.000007750 -0.000006863 0.000003909 0.000009855 0.000003159 0.000002919 0.000009064 0.000010308 -0.000003031 0.000001326 0.000000205 0.000004564 0.000004863 0.000003375 0.000000606 0.000001749 -0.000004726 0.000006339 -0.000007103 -0.000005292 -0.000000803 -0.000000709 -0.000014658 0.000006206 -0.000004361 -0.000001151 -0.000015888 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS2 PAULAPLA Optimization tetraconazole CONF264 octanol EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization tetraconazole CONF264 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 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 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/tetraconazole/octanol/CONF264/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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7687 1.7625 1.3796 1.3742 1.3651 1.3633 1.4644 1.3349 1.3586 1.4567 1.3442 1.3221 1.3261 1.3607 1.5395 1.5267 1.5185 1.0912 1.0914 1.0887 1.091 1.0892 1.4005 1.4013 1.3927 1.3896 1.0816 1.5397 1.3877 1.0815 1.3893 1.0823 1.0786 1.0903 1.0795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 117.635 121.0579 109.5692 129.2307 102.7654 102.8845 110.7434 113.3505 106.4215 112.0652 104.8074 108.9168 111.3715 108.171 107.36 109.4267 112.28 108.0873 108.996 106.9745 109.8187 111.0156 110.4542 109.5133 122.6997 120.804 116.478 121.098 116.2486 122.6517 122.4905 119.3378 118.1697 104.8747 112.274 108.0028 112.6252 109.793 109.1136 118.369 120.5842 121.0467 118.6161 120.5868 120.797 110.1982 122.8569 126.9449 118.9638 119.6439 121.3923 107.6596 108.9822 109.7198 109.0739 109.7794 111.5385 114.5797 121.8958 123.5241 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 18 -138.1152 101.7767 -16.9894 -59.2287 58.8865 -178.9259 -176.5373 -0.4903 67.3061 -52.982 -169.4029 -107.8836 131.8283 15.4074 0.5817 -179.3741 176.2093 -3.7466 0.2529 -179.53 -0.3949 179.5587 0.0805 179.8594 -174.7782 -55.233 64.7848 58.2773 177.8225 -62.1597 -61.4167 58.1285 178.1463 -60.8915 56.6903 178.3716 66.7591 -175.6591 -53.9777 -175.2723 -57.6905 63.9908 -133.7641 47.8475 99.9892 -78.3992 -15.5056 166.106 0.4941 -178.9997 178.9477 -0.5462 178.8486 -0.6191 0.3637 -179.104 -179.2296 0.6781 0.2871 -179.8051 0.069 -179.8154 179.5426 -0.3417 175.9415 58.6588 -62.768 62.1242 -55.1585 -176.5853 -61.7539 -179.0366 59.5366 -179.8953 0.1803 0.1974 -179.727 179.7238 -0.3523 -0.3921 179.5318 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00124 0.00161 0.00302 0.00404 0.00441 0.00637 0.00818 0.01228 0.01457 0.01666 0.01726 0.02120 0.02216 0.02335 0.02481 0.02704 0.02918 0.03089 0.03654 0.04237 0.04382 0.04715 0.04775 0.04968 0.05445 0.05816 0.05948 0.06435 0.07304 0.07314 0.08265 0.09286 0.10060 0.10279 0.10872 0.11430 0.11651 0.11897 0.12346 0.12824 0.13504 0.14833 0.15013 0.15420 0.16557 0.17304 0.17654 0.18451 0.18901 0.19574 0.19650 0.20551 0.20904 0.21379 0.22304 0.23079 0.23261 0.23898 0.24578 0.24810 0.24977 0.25275 0.25396 0.27879 0.28150 0.28569 0.30573 0.32060 0.32879 0.33076 0.33311 0.33901 0.34126 0.34274 0.34740 0.34876 0.34995 0.35553 0.36261 0.36433 0.36880 0.37098 0.37171 0.37336 0.38291 0.40320 0.42262 0.43016 0.44412 0.44462 0.46476 0.48684 0.49579 0.50610 0.51575 0.55322 Angle between quadratic step and forces= 75.64 degrees. 1 2 0.00055517 0.00000016 0.00000010 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.34239 3.33061 2.60709 2.59690 2.57973 2.57627 2.76727 2.52260 2.56736 2.75274 2.54025 2.49843 2.50591 2.57137 2.90926 2.88506 2.86959 2.06200 2.06246 2.05734 2.06169 2.05824 2.64655 2.64811 2.63175 2.62599 2.04393 2.90962 2.62243 2.04368 2.62531 2.04524 2.03831 2.06035 2.03994 2.05312 2.11286 1.91234 2.25550 1.79359 1.79567 1.93284 1.97834 1.85741 1.95591 1.82923 1.90096 1.94380 1.88794 1.87379 1.90986 1.95966 1.88648 1.90234 1.86706 1.91670 1.93759 1.92779 1.91137 2.14151 2.10843 2.03292 2.11356 2.02892 2.14068 2.13786 2.08284 2.06245 1.83041 1.95955 1.88500 1.96568 1.91625 1.90439 2.06593 2.10459 2.11266 2.07024 2.10464 2.10831 1.92332 2.14426 2.21561 2.07631 2.08818 2.11869 1.87901 1.90210 1.91497 1.90370 1.91601 1.94671 1.99979 2.12748 2.15590 -2.41056 1.77634 -0.29652 -1.03374 1.02776 -3.12285 -3.08116 -0.00856 1.17471 -0.92471 -2.95664 -1.88292 2.30084 0.26891 0.01015 -3.13067 3.07543 -0.06539 0.00441 -3.13339 -0.00689 3.13389 0.00140 3.13914 -3.05045 -0.96400 1.13071 1.01713 3.10359 -1.08489 -1.07192 1.01453 3.10924 -1.06276 0.98943 3.11317 1.16517 -3.06583 -0.94209 -3.05908 -1.00689 1.11685 -2.33462 0.83510 1.74514 -1.36832 -0.27062 2.89910 0.00862 -3.12413 3.12323 -0.00953 3.12150 -0.01081 0.00635 -3.12595 -3.12815 0.01184 0.00501 -3.13819 0.00120 -3.13837 3.13361 -0.00596 3.07076 1.02379 -1.09551 1.08427 -0.96270 -3.08200 -1.07781 -3.12478 1.03911 -3.13976 0.00315 0.00345 -3.13683 3.13677 -0.00615 -0.00684 3.13342 0.00002 0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00002 -0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00002 0.00003 0.00002 0.00000 0.00004 0.00002 -0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -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 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00012 -0.00015 -0.00002 -0.00006 0.00007 0.00003 0.00008 0.00007 -0.00003 -0.00000 -0.00003 0.00005 0.00001 -0.00000 -0.00005 -0.00000 0.00004 0.00003 0.00003 0.00001 0.00003 -0.00002 0.00006 0.00005 0.00004 0.00001 0.00015 0.00004 -0.00001 0.00004 0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00004 0.00000 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00000 0.00004 0.00000 0.00002 0.00004 0.00003 0.00001 0.00002 -0.00012 -0.00002 -0.00003 -0.00004 0.00005 0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00006 0.00004 0.00003 -0.00001 0.00003 -0.00001 0.00004 -0.00001 0.00007 -0.00002 -0.00001 -0.00007 -0.00003 0.00000 0.00002 0.00001 -0.00004 0.00004 -0.00001 0.00004 -0.00004 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00008 -0.00006 0.00004 -0.00004 0.00003 -0.00001 -0.00001 -0.00078 -0.00081 -0.00077 0.00026 0.00029 0.00022 0.00002 0.00016 -0.00043 -0.00048 -0.00038 -0.00060 -0.00065 -0.00054 -0.00015 -0.00012 0.00000 0.00003 -0.00013 -0.00004 0.00006 0.00004 0.00004 -0.00004 0.00009 0.00016 0.00003 0.00010 0.00017 0.00004 0.00013 0.00019 0.00006 0.00023 0.00022 0.00027 0.00022 0.00020 0.00026 0.00025 0.00023 0.00029 0.00015 0.00014 0.00017 0.00015 0.00011 0.00009 -0.00002 -0.00003 0.00000 -0.00002 -0.00000 0.00006 -0.00002 0.00004 0.00001 0.00002 0.00002 0.00003 0.00004 0.00005 -0.00002 -0.00002 -0.00014 -0.00009 -0.00007 -0.00022 -0.00017 -0.00015 -0.00015 -0.00010 -0.00007 0.00003 0.00000 0.00002 -0.00001 -0.00006 -0.00004 -0.00007 -0.00004 0.00011 0.00012 -0.00015 -0.00002 -0.00006 0.00007 0.00003 0.00008 0.00007 -0.00003 -0.00000 -0.00003 0.00005 0.00001 -0.00000 -0.00005 -0.00000 0.00004 0.00003 0.00003 0.00001 0.00003 -0.00002 0.00006 0.00005 0.00004 0.00001 0.00015 0.00004 -0.00001 0.00004 0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00004 0.00000 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00000 0.00004 0.00000 0.00002 0.00004 0.00003 0.00001 0.00002 -0.00012 -0.00002 -0.00003 -0.00004 0.00005 0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00006 0.00004 0.00003 -0.00001 0.00003 -0.00001 0.00004 -0.00001 0.00007 -0.00002 -0.00001 -0.00007 -0.00003 0.00000 0.00002 0.00001 -0.00004 0.00004 -0.00001 0.00004 -0.00004 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00008 -0.00006 0.00004 -0.00004 0.00003 -0.00001 -0.00001 -0.00078 -0.00081 -0.00077 0.00026 0.00029 0.00022 0.00002 0.00016 -0.00043 -0.00048 -0.00038 -0.00060 -0.00065 -0.00054 -0.00015 -0.00012 0.00000 0.00003 -0.00013 -0.00004 0.00006 0.00004 0.00004 -0.00004 0.00009 0.00016 0.00003 0.00010 0.00017 0.00004 0.00013 0.00019 0.00006 0.00023 0.00022 0.00027 0.00022 0.00020 0.00026 0.00025 0.00023 0.00029 0.00015 0.00014 0.00017 0.00015 0.00011 0.00009 -0.00002 -0.00003 0.00000 -0.00002 -0.00000 0.00006 -0.00002 0.00004 0.00001 0.00002 0.00002 0.00003 0.00004 0.00005 -0.00002 -0.00002 -0.00014 -0.00009 -0.00007 -0.00022 -0.00017 -0.00015 -0.00015 -0.00010 -0.00007 0.00003 0.00000 0.00002 -0.00001 -0.00006 -0.00004 -0.00007 -0.00004 3.34250 3.33073 2.60694 2.59688 2.57966 2.57634 2.76730 2.52268 2.56743 2.75271 2.54025 2.49840 2.50596 2.57138 2.90926 2.88502 2.86958 2.06204 2.06249 2.05737 2.06170 2.05827 2.64653 2.64817 2.63181 2.62603 2.04394 2.90977 2.62247 2.04367 2.62535 2.04525 2.03831 2.06037 2.03995 2.05309 2.11282 1.91234 2.25555 1.79358 1.79567 1.93283 1.97833 1.85737 1.95591 1.82928 1.90096 1.94382 1.88798 1.87382 1.90986 1.95968 1.88636 1.90232 1.86703 1.91666 1.93764 1.92782 1.91137 2.14155 2.10839 2.03293 2.11349 2.02896 2.14070 2.13785 2.08286 2.06244 1.83045 1.95954 1.88508 1.96566 1.91624 1.90432 2.06590 2.10460 2.11269 2.07025 2.10460 2.10834 1.92331 2.14430 2.21557 2.07631 2.08817 2.11870 1.87899 1.90211 1.91505 1.90364 1.91605 1.94667 1.99982 2.12747 2.15589 -2.41134 1.77553 -0.29729 -1.03348 1.02805 -3.12263 -3.08113 -0.00839 1.17428 -0.92519 -2.95702 -1.88353 2.30019 0.26837 0.01001 -3.13079 3.07543 -0.06536 0.00429 -3.13343 -0.00683 3.13393 0.00145 3.13910 -3.05036 -0.96384 1.13074 1.01724 3.10376 -1.08485 -1.07180 1.01472 3.10930 -1.06253 0.98965 3.11345 1.16538 -3.06563 -0.94183 -3.05883 -1.00666 1.11714 -2.33447 0.83523 1.74531 -1.36817 -0.27051 2.89919 0.00861 -3.12417 3.12323 -0.00955 3.12150 -0.01074 0.00633 -3.12591 -3.12814 0.01185 0.00504 -3.13816 0.00125 -3.13832 3.13359 -0.00598 3.07062 1.02370 -1.09557 1.08405 -0.96287 -3.08214 -1.07796 -3.12487 1.03903 -3.13973 0.00315 0.00347 -3.13684 3.13671 -0.00618 -0.00691 3.13338 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.002404 0.000555 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.903509e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2356.4854068510 34 34 34 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 -0.0418317633 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.395714 0.000000 6.203485 8.035327 0.000000 5.130710 5.934316 2.182929 0.000000 6.928179 6.388440 3.546219 2.788462 0.000000 7.783955 7.723749 2.727425 2.726475 2.202577 0.000000 5.050027 6.748224 2.254195 2.254300 2.752578 3.516883 0.000000 4.492747 6.743039 6.428328 5.951768 5.929631 7.570619 4.288596 0.000000 4.284423 7.329122 7.228017 6.815907 7.154689 8.662085 5.247943 1.358587 0.000000 5.539717 6.817705 8.475754 7.699847 7.422771 9.305857 6.275389 2.190063 2.257462 0.000000 3.143344 6.088705 4.292530 3.772834 4.671559 5.816993 2.435298 2.475179 3.084352 4.440372 0.000000 4.410771 6.847834 5.023169 4.793584 4.872214 6.307543 2.923360 1.456687 2.451465 3.611252 1.539517 0.000000 3.913980 6.793886 2.838109 2.838516 4.131524 4.757706 1.464376 3.814949 4.450492 5.890008 1.526710 2.523073 0.000000 2.765603 4.570434 4.814453 3.561027 4.452427 5.797383 2.997400 2.989278 3.671019 4.395617 1.518520 2.555230 2.525584 0.000000 1.768714 4.010723 5.650123 4.188005 5.537200 6.693879 4.172841 3.878336 4.178226 4.886738 2.562245 3.743813 3.476222 1.400493 0.000000 4.037647 4.016999 4.987423 3.492290 3.586171 5.279398 3.079402 3.442172 4.442132 4.560573 2.539497 3.043796 3.264957 1.401320 2.382245 0.000000 5.668830 6.877545 1.379612 1.374219 2.366783 2.366683 1.334902 5.569606 6.516715 7.484363 3.561378 4.241949 2.395783 3.813527 4.776171 3.734542 0.000000 2.691962 2.720476 6.501946 4.704533 5.905642 7.110740 5.127774 4.885910 5.232049 5.463566 3.852057 4.901885 4.679431 2.450613 1.392663 2.777889 5.526856 0.000000 4.540590 2.731028 5.919883 4.080901 4.091855 5.769615 4.264768 4.540104 5.447484 5.169615 3.832750 4.378590 4.517220 2.446784 2.773390 1.389616 4.634967 2.421631 0.000000 5.243056 6.417900 7.295327 6.576526 6.144125 8.031880 5.062176 1.344244 2.208200 1.326070 3.504438 2.530961 4.852111 3.532927 4.345152 3.548003 6.269321 5.034804 4.353218 0.000000 3.989275 1.762485 6.603857 4.641007 5.264363 6.677701 5.144175 5.142378 5.768725 5.575556 4.326224 5.135850 5.084698 2.807968 2.387862 2.389617 5.447628 1.387729 1.389255 5.018212 0.000000 6.992218 7.286893 2.363691 2.385822 1.365133 1.363302 2.344924 6.279160 7.402596 8.042818 4.683449 5.010980 3.730342 4.794662 5.864253 4.288274 1.539704 6.432144 5.005634 6.752171 6.039820 0.000000 4.955002 7.330316 8.373342 7.763740 7.899535 9.585385 6.298313 2.094638 1.322110 1.360709 4.167036 3.493238 5.619166 4.397123 4.739834 4.957904 7.546561 5.531934 5.722993 2.101119 5.962969 8.323542 0.000000 2.572894 6.537286 4.899058 4.508001 5.722225 6.713523 3.339173 2.689957 2.780457 4.533846 1.091161 2.123803 2.091168 2.137962 2.649696 3.410846 4.386943 4.036428 4.577254 3.861427 4.804286 5.638589 3.941341 0.000000 4.957372 7.903004 5.078963 5.295536 5.439701 6.649778 3.237157 2.074778 2.686324 4.198350 2.163094 1.091407 2.718706 3.484663 4.592228 4.078004 4.554683 5.842136 5.437380 3.256906 6.172886 5.353946 3.861102 2.430167 0.000000 5.180349 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6.880560 1.090289 8.462123 5.951482 5.230919 4.360277 4.274416 4.486734 4.150813 8.228597 5.788780 6.402073 0.000000 5.340110 7.937611 9.277216 8.672874 8.947805 10.595378 7.267269 3.135617 2.102728 2.153904 5.035171 4.479128 6.475314 5.252851 5.388735 5.905402 8.505406 6.119947 6.587178 3.143512 6.667200 9.347732 1.079488 4.638012 4.742592 5.194396 6.642606 7.039580 6.187747 6.526870 7.294336 4.172607 9.497057 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2386799 0.1585835 0.1259893 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= 588 RedAO= T EigKep= 1.10D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 5.46D-07 NBFU= 586 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= 606 606 606 606 606 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68305448936 -2061.68305449 1 2.055418957718e+03 -9.578787847882e+03 3.105245031903e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10532 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 102 IRICut= 255 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.62D-14 1.00D-09 XBig12= 1.91D+02 6.15D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.62D-14 1.00D-09 XBig12= 3.97D+01 9.60D-01. 102 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 3.94D-01 5.36D-02. 102 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 1.71D-03 3.61D-03. 102 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 5.37D-06 2.69D-04. 100 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 1.16D-08 1.14D-05. 52 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 1.68D-11 3.29D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 2.04D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 665 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.883 12.879 275.213 18.774 -30.335 261.506 269.743 18.578 307.637 25.652 -36.838 310.951 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT79240.600S Wed Aug 25 18:28:30 2021 -1.30556683e+00 -1.72507354e+00 -3.00991022e-01 2.44882529e+02 1.28788887e+01 2.75212691e+02 1.87742959e+01 -3.03346965e+01 2.61505876e+02 -7.0599 -6.8576 -0.0009 0.0006 0.0016 3.9842 13.0024 25.7689 26.8595 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.3315 25.4799 26.7455 29.6782 35.0268 44.7699 64.5614 79.7423 96.9280 133.6264 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-0.0571317 -0.0290948 -0.0468052 0.1403475 -0.053142 -0.0270385 -0.0496686 0.1009116 254.1017824|-20.9792942|266.0016109|8.6592878|33.4366534|261.4977024 0.000006235 -0.000010248 -0.000021533 -0.000011971 0.000022123 0.000009406 -0.000021747 0.000004660 0.000025996 0.000005507 -0.000004874 0.000010737 0.000005215 -0.000000244 -0.000001454 0.000005381 0.000015035 0.000006768 -0.000004232 -0.000018812 0.000010666 0.000009685 0.000023258 -0.000001002 -0.000015891 -0.000029340 -0.000015529 -0.000026840 -0.000005648 -0.000008894 0.000014914 0.000011584 0.000005165 -0.000025964 0.000008760 -0.000015298 -0.000023590 -0.000007711 0.000005761 -0.000003123 -0.000009364 -0.000029673 0.000014578 -0.000000466 0.000013717 0.000007638 -0.000012405 0.000018040 0.000023893 0.000013778 -0.000052353 -0.000012476 0.000015467 -0.000013650 -0.000000592 0.000008204 0.000013492 0.000020865 -0.000003700 0.000004843 0.000004629 -0.000000783 0.000003459 -0.000006042 -0.000007022 0.000062234 0.000011253 0.000014082 -0.000023386 -0.000007469 -0.000005810 -0.000013002 0.000007715 -0.000004876 0.000000686 0.000007749 -0.000006863 0.000003909 0.000009856 0.000003157 0.000002918 0.000009064 0.000010310 -0.000003034 0.000001326 0.000000204 0.000004563 0.000004862 0.000003375 0.000000603 0.000001749 -0.000004728 0.000006335 -0.000007103 -0.000005293 -0.000000804 -0.000000710 -0.000014659 0.000006205 -0.000004363 -0.000001152 -0.000015889 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 25-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/octanol/CONF264 #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 tetraconazole CONF264 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 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 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 611 A 588 A 588 950 611 94 94 2356.4854068510 34 34 34 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 -0.0418317633 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.395714 0.000000 6.203485 8.035327 0.000000 5.130710 5.934316 2.182929 0.000000 6.928179 6.388440 3.546219 2.788462 0.000000 7.783955 7.723749 2.727425 2.726475 2.202577 0.000000 5.050027 6.748224 2.254195 2.254300 2.752578 3.516883 0.000000 4.492747 6.743039 6.428328 5.951768 5.929631 7.570619 4.288596 0.000000 4.284423 7.329122 7.228017 6.815907 7.154689 8.662085 5.247943 1.358587 0.000000 5.539717 6.817705 8.475754 7.699847 7.422771 9.305857 6.275389 2.190063 2.257462 0.000000 3.143344 6.088705 4.292530 3.772834 4.671559 5.816993 2.435298 2.475179 3.084352 4.440372 0.000000 4.410771 6.847834 5.023169 4.793584 4.872214 6.307543 2.923360 1.456687 2.451465 3.611252 1.539517 0.000000 3.913980 6.793886 2.838109 2.838516 4.131524 4.757706 1.464376 3.814949 4.450492 5.890008 1.526710 2.523073 0.000000 2.765603 4.570434 4.814453 3.561027 4.452427 5.797383 2.997400 2.989278 3.671019 4.395617 1.518520 2.555230 2.525584 0.000000 1.768714 4.010723 5.650123 4.188005 5.537200 6.693879 4.172841 3.878336 4.178226 4.886738 2.562245 3.743813 3.476222 1.400493 0.000000 4.037647 4.016999 4.987423 3.492290 3.586171 5.279398 3.079402 3.442172 4.442132 4.560573 2.539497 3.043796 3.264957 1.401320 2.382245 0.000000 5.668830 6.877545 1.379612 1.374219 2.366783 2.366683 1.334902 5.569606 6.516715 7.484363 3.561378 4.241949 2.395783 3.813527 4.776171 3.734542 0.000000 2.691962 2.720476 6.501946 4.704533 5.905642 7.110740 5.127774 4.885910 5.232049 5.463566 3.852057 4.901885 4.679431 2.450613 1.392663 2.777889 5.526856 0.000000 4.540590 2.731028 5.919883 4.080901 4.091855 5.769615 4.264768 4.540104 5.447484 5.169615 3.832750 4.378590 4.517220 2.446784 2.773390 1.389616 4.634967 2.421631 0.000000 5.243056 6.417900 7.295327 6.576526 6.144125 8.031880 5.062176 1.344244 2.208200 1.326070 3.504438 2.530961 4.852111 3.532927 4.345152 3.548003 6.269321 5.034804 4.353218 0.000000 3.989275 1.762485 6.603857 4.641007 5.264363 6.677701 5.144175 5.142378 5.768725 5.575556 4.326224 5.135850 5.084698 2.807968 2.387862 2.389617 5.447628 1.387729 1.389255 5.018212 0.000000 6.992218 7.286893 2.363691 2.385822 1.365133 1.363302 2.344924 6.279160 7.402596 8.042818 4.683449 5.010980 3.730342 4.794662 5.864253 4.288274 1.539704 6.432144 5.005634 6.752171 6.039820 0.000000 4.955002 7.330316 8.373342 7.763740 7.899535 9.585385 6.298313 2.094638 1.322110 1.360709 4.167036 3.493238 5.619166 4.397123 4.739834 4.957904 7.546561 5.531934 5.722993 2.101119 5.962969 8.323542 0.000000 2.572894 6.537286 4.899058 4.508001 5.722225 6.713523 3.339173 2.689957 2.780457 4.533846 1.091161 2.123803 2.091168 2.137962 2.649696 3.410846 4.386943 4.036428 4.577254 3.861427 4.804286 5.638589 3.941341 0.000000 4.957372 7.903004 5.078963 5.295536 5.439701 6.649778 3.237157 2.074778 2.686324 4.198350 2.163094 1.091407 2.718706 3.484663 4.592228 4.078004 4.554683 5.842136 5.437380 3.256906 6.172886 5.353946 3.861102 2.430167 0.000000 5.180349 6.776459 4.857856 4.596841 4.092639 5.717387 2.655155 2.062421 3.312720 3.919230 2.196880 1.088698 2.836008 2.858393 4.205894 2.831522 3.921729 5.190745 4.133498 2.646422 5.138163 4.376773 4.143180 3.054355 1.764718 0.000000 4.529651 7.861385 2.991214 3.662296 4.811590 5.237873 2.065797 4.081725 4.571518 6.251278 2.171587 2.750837 1.090998 3.473924 4.385607 4.254659 2.959907 5.663681 5.556659 5.255265 6.136799 4.213518 5.838869 2.414057 2.492417 3.161349 0.000000 3.536997 6.592684 2.714606 2.460215 4.471505 4.766256 2.100530 4.624827 5.119937 6.589413 2.163180 3.473727 1.089176 2.733518 3.297397 3.581456 2.479335 4.416708 4.631058 5.634421 4.962088 3.988792 6.257772 2.447366 3.720208 3.834070 1.780567 0.000000 4.911159 4.856985 4.722074 3.530923 2.895744 4.807767 2.675345 3.390711 4.597857 4.648232 2.732926 2.797603 3.249100 2.149137 3.369818 1.081602 3.414295 3.859292 2.126028 3.452448 3.362188 3.683231 5.159309 3.761320 3.764150 2.218379 4.120171 3.805534 0.000000 2.802882 2.865856 7.292199 5.491136 6.900947 7.972269 6.081112 5.718348 5.872336 6.126945 4.716081 5.823718 5.513597 3.425626 2.154466 3.859339 6.415004 1.081468 3.403921 5.872097 2.154852 7.380902 6.090418 4.715136 6.713345 6.201775 6.452273 5.121907 4.940752 0.000000 5.622722 2.878812 6.352522 4.519256 3.928081 5.734238 4.755229 5.192584 6.215170 5.660613 4.691687 5.033835 5.270831 3.423492 3.855668 2.152435 5.007244 3.402787 1.082296 4.813271 2.154312 5.051317 6.400860 5.526598 6.084424 4.582697 6.288191 5.449710 2.451046 4.299730 0.000000 5.815937 6.171124 7.174551 6.371592 5.528671 7.551350 4.922487 2.131601 3.234979 2.154364 3.840486 2.860135 5.024395 3.687745 4.640742 3.284962 6.039362 5.172339 3.978440 1.078625 4.867594 6.291092 3.158767 4.440854 3.672004 2.545009 5.517122 5.830973 2.971823 6.094531 4.217365 0.000000 7.617856 8.191101 2.670566 3.332270 2.014137 2.013285 2.640622 6.373200 7.513195 8.187077 5.010588 5.064208 4.035235 5.373300 6.559955 4.912138 2.189069 7.246344 5.765213 6.871642 6.880560 1.090289 8.462123 5.951482 5.230919 4.360277 4.274416 4.486734 4.150813 8.228597 5.788780 6.402073 0.000000 5.340110 7.937611 9.277216 8.672874 8.947805 10.595378 7.267269 3.135617 2.102728 2.153904 5.035171 4.479128 6.475314 5.252851 5.388735 5.905402 8.505406 6.119947 6.587178 3.143512 6.667200 9.347732 1.079488 4.638012 4.742592 5.194396 6.642606 7.039580 6.187747 6.526870 7.294336 4.172607 9.497057 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2386799 0.1585835 0.1259893 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= 588 RedAO= T EigKep= 1.10D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 5.46D-07 NBFU= 586 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= 606 606 606 606 606 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68305448923 -2061.68305448945 -0.000000000222 -2061.68305449 2 2.055418957837e+03 -9.578787847692e+03 3.105245031594e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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. PT1296.300S Wed Aug 25 18:29:29 2021 GINC-BELVIS2 PAULAPLA 25-Aug-2021 0 Wavefunction tetraconazole CONF264 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6830545 RMSD=2.917e-09 Dipole=1.7456053,-1.2460858,0.4136564 Quadrupole=-6.2228175,-1.9943828,8.2172003,-14.5986669,8.4447747,0.4984396 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.7632245985 -0.2462640247 -2.8908425111 0 -2.6903815215 3.8013530124 0.5545757468 0 4.1665611231 -0.0563773925 -1.0784389967 0 2.5860083021 1.4083394954 -0.7296746 0 2.9224076785 1.1275675778 2.0241450543 0 4.736204711 1.711090319 0.9191620886 0 2.3197317576 -0.6908945209 0.047617227 0 -1.3409807595 -2.801427965 0.7803460984 0 -2.1253793955 -3.4766016081 -0.0997769929 0 -3.3146204969 -2.8859137205 1.7258535522 0 0.1261682706 -1.4520167396 -0.6869901736 0 0.0421977286 -2.4769150222 0.4587166148 0 1.5776957114 -1.2192265336 -1.0989623748 0 -0.5967585218 -0.1511987687 -0.3850731804 0 -1.4546963934 0.4681615631 -1.30252369 0 -0.4041467517 0.5103521688 0.835152145 0 3.1842106257 0.3009230775 -0.1780765163 0 -2.1013917788 1.6716117866 -1.0323334816 0 -1.0292345787 1.7137688605 1.1386103883 0 -2.0681599811 -2.4523955175 1.8556961819 0 -1.87776432 2.2792592746 0.1950817216 0 3.8692839582 0.6838052169 1.1465981027 0 -3.2962556247 -3.5037671234 0.5136447808 0 -0.3383599687 -1.9215368836 -1.5555502844 0 0.5471592908 -3.3972756543 0.1601887413 0 0.5116344419 -2.1146982908 1.3717836768 0 2.0582341471 -2.1559655562 -1.3851085151 0 1.6296990546 -0.5154060939 -1.928562664 0 0.2608012678 0.0803504026 1.5719058032 0 -2.7597121378 2.1189970331 -1.7644767202 0 -0.8559187475 2.1998262575 2.0899646204 0 -1.6577396422 -1.8976756182 2.6847148295 0 4.4045437787 -0.1617097327 1.5794162609 0 -4.1581671798 -3.9847053989 0.0764936803 Gaussian 16 25-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/octanol/CONF264 #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 tetraconazole CONF264 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 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 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 611 A 588 A 588 950 611 94 94 2356.4854068510 34 34 34 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 -0.0418317633 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.395714 0.000000 6.203485 8.035327 0.000000 5.130710 5.934316 2.182929 0.000000 6.928179 6.388440 3.546219 2.788462 0.000000 7.783955 7.723749 2.727425 2.726475 2.202577 0.000000 5.050027 6.748224 2.254195 2.254300 2.752578 3.516883 0.000000 4.492747 6.743039 6.428328 5.951768 5.929631 7.570619 4.288596 0.000000 4.284423 7.329122 7.228017 6.815907 7.154689 8.662085 5.247943 1.358587 0.000000 5.539717 6.817705 8.475754 7.699847 7.422771 9.305857 6.275389 2.190063 2.257462 0.000000 3.143344 6.088705 4.292530 3.772834 4.671559 5.816993 2.435298 2.475179 3.084352 4.440372 0.000000 4.410771 6.847834 5.023169 4.793584 4.872214 6.307543 2.923360 1.456687 2.451465 3.611252 1.539517 0.000000 3.913980 6.793886 2.838109 2.838516 4.131524 4.757706 1.464376 3.814949 4.450492 5.890008 1.526710 2.523073 0.000000 2.765603 4.570434 4.814453 3.561027 4.452427 5.797383 2.997400 2.989278 3.671019 4.395617 1.518520 2.555230 2.525584 0.000000 1.768714 4.010723 5.650123 4.188005 5.537200 6.693879 4.172841 3.878336 4.178226 4.886738 2.562245 3.743813 3.476222 1.400493 0.000000 4.037647 4.016999 4.987423 3.492290 3.586171 5.279398 3.079402 3.442172 4.442132 4.560573 2.539497 3.043796 3.264957 1.401320 2.382245 0.000000 5.668830 6.877545 1.379612 1.374219 2.366783 2.366683 1.334902 5.569606 6.516715 7.484363 3.561378 4.241949 2.395783 3.813527 4.776171 3.734542 0.000000 2.691962 2.720476 6.501946 4.704533 5.905642 7.110740 5.127774 4.885910 5.232049 5.463566 3.852057 4.901885 4.679431 2.450613 1.392663 2.777889 5.526856 0.000000 4.540590 2.731028 5.919883 4.080901 4.091855 5.769615 4.264768 4.540104 5.447484 5.169615 3.832750 4.378590 4.517220 2.446784 2.773390 1.389616 4.634967 2.421631 0.000000 5.243056 6.417900 7.295327 6.576526 6.144125 8.031880 5.062176 1.344244 2.208200 1.326070 3.504438 2.530961 4.852111 3.532927 4.345152 3.548003 6.269321 5.034804 4.353218 0.000000 3.989275 1.762485 6.603857 4.641007 5.264363 6.677701 5.144175 5.142378 5.768725 5.575556 4.326224 5.135850 5.084698 2.807968 2.387862 2.389617 5.447628 1.387729 1.389255 5.018212 0.000000 6.992218 7.286893 2.363691 2.385822 1.365133 1.363302 2.344924 6.279160 7.402596 8.042818 4.683449 5.010980 3.730342 4.794662 5.864253 4.288274 1.539704 6.432144 5.005634 6.752171 6.039820 0.000000 4.955002 7.330316 8.373342 7.763740 7.899535 9.585385 6.298313 2.094638 1.322110 1.360709 4.167036 3.493238 5.619166 4.397123 4.739834 4.957904 7.546561 5.531934 5.722993 2.101119 5.962969 8.323542 0.000000 2.572894 6.537286 4.899058 4.508001 5.722225 6.713523 3.339173 2.689957 2.780457 4.533846 1.091161 2.123803 2.091168 2.137962 2.649696 3.410846 4.386943 4.036428 4.577254 3.861427 4.804286 5.638589 3.941341 0.000000 4.957372 7.903004 5.078963 5.295536 5.439701 6.649778 3.237157 2.074778 2.686324 4.198350 2.163094 1.091407 2.718706 3.484663 4.592228 4.078004 4.554683 5.842136 5.437380 3.256906 6.172886 5.353946 3.861102 2.430167 0.000000 5.180349 6.776459 4.857856 4.596841 4.092639 5.717387 2.655155 2.062421 3.312720 3.919230 2.196880 1.088698 2.836008 2.858393 4.205894 2.831522 3.921729 5.190745 4.133498 2.646422 5.138163 4.376773 4.143180 3.054355 1.764718 0.000000 4.529651 7.861385 2.991214 3.662296 4.811590 5.237873 2.065797 4.081725 4.571518 6.251278 2.171587 2.750837 1.090998 3.473924 4.385607 4.254659 2.959907 5.663681 5.556659 5.255265 6.136799 4.213518 5.838869 2.414057 2.492417 3.161349 0.000000 3.536997 6.592684 2.714606 2.460215 4.471505 4.766256 2.100530 4.624827 5.119937 6.589413 2.163180 3.473727 1.089176 2.733518 3.297397 3.581456 2.479335 4.416708 4.631058 5.634421 4.962088 3.988792 6.257772 2.447366 3.720208 3.834070 1.780567 0.000000 4.911159 4.856985 4.722074 3.530923 2.895744 4.807767 2.675345 3.390711 4.597857 4.648232 2.732926 2.797603 3.249100 2.149137 3.369818 1.081602 3.414295 3.859292 2.126028 3.452448 3.362188 3.683231 5.159309 3.761320 3.764150 2.218379 4.120171 3.805534 0.000000 2.802882 2.865856 7.292199 5.491136 6.900947 7.972269 6.081112 5.718348 5.872336 6.126945 4.716081 5.823718 5.513597 3.425626 2.154466 3.859339 6.415004 1.081468 3.403921 5.872097 2.154852 7.380902 6.090418 4.715136 6.713345 6.201775 6.452273 5.121907 4.940752 0.000000 5.622722 2.878812 6.352522 4.519256 3.928081 5.734238 4.755229 5.192584 6.215170 5.660613 4.691687 5.033835 5.270831 3.423492 3.855668 2.152435 5.007244 3.402787 1.082296 4.813271 2.154312 5.051317 6.400860 5.526598 6.084424 4.582697 6.288191 5.449710 2.451046 4.299730 0.000000 5.815937 6.171124 7.174551 6.371592 5.528671 7.551350 4.922487 2.131601 3.234979 2.154364 3.840486 2.860135 5.024395 3.687745 4.640742 3.284962 6.039362 5.172339 3.978440 1.078625 4.867594 6.291092 3.158767 4.440854 3.672004 2.545009 5.517122 5.830973 2.971823 6.094531 4.217365 0.000000 7.617856 8.191101 2.670566 3.332270 2.014137 2.013285 2.640622 6.373200 7.513195 8.187077 5.010588 5.064208 4.035235 5.373300 6.559955 4.912138 2.189069 7.246344 5.765213 6.871642 6.880560 1.090289 8.462123 5.951482 5.230919 4.360277 4.274416 4.486734 4.150813 8.228597 5.788780 6.402073 0.000000 5.340110 7.937611 9.277216 8.672874 8.947805 10.595378 7.267269 3.135617 2.102728 2.153904 5.035171 4.479128 6.475314 5.252851 5.388735 5.905402 8.505406 6.119947 6.587178 3.143512 6.667200 9.347732 1.079488 4.638012 4.742592 5.194396 6.642606 7.039580 6.187747 6.526870 7.294336 4.172607 9.497057 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2386799 0.1585835 0.1259893 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= 588 RedAO= T EigKep= 1.10D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 5.46D-07 NBFU= 586 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= 606 606 606 606 606 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68305448923 -2061.68305448941 -0.000000000183 -2061.68305449 2 2.055418957837e+03 -9.578787847692e+03 3.105245031594e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0104 247.45 0.0079 0.000 93 95 0.19534 93 96 -0.35497 94 95 0.51854 94 96 0.24505 -2061.49892605 2 Singlet-A 5.5467 223.53 0.1101 0.000 93 95 0.32313 93 96 0.12884 94 95 -0.28786 94 96 0.53798 3 Singlet-A 5.6900 217.90 0.0000 0.000 94 97 0.23996 94 98 0.65002 4 Singlet-A 5.8995 210.16 0.0257 0.000 92 95 0.64347 93 95 -0.24115 94 96 0.11081 5 Singlet-A 5.9691 207.71 0.0560 0.000 92 96 0.63169 93 96 -0.26317 94 95 -0.10192 6 Singlet-A 5.9884 207.04 0.0001 0.000 93 97 0.23306 93 98 0.63420 7 Singlet-A 6.0129 206.20 0.0059 0.000 94 97 0.65552 94 98 -0.23667 8 Singlet-A 6.1088 202.96 0.4099 0.000 92 95 0.21790 92 96 -0.11927 93 95 0.40721 93 96 -0.29428 94 95 -0.22887 94 96 -0.30605 9 Singlet-A 6.1290 202.29 0.5458 0.000 92 95 0.15797 92 96 0.25643 93 95 0.32254 93 96 0.42003 94 95 0.26066 94 96 -0.15931 10 Singlet-A 6.3070 196.58 0.0063 0.000 94 99 0.65747 94 101 -0.18206 PT35458.400S Wed Aug 25 18:54:15 2021 GINC-BELVIS2 PAULAPLA 25-Aug-2021 0 Electronic spectrum tetraconazole CONF264 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6830545 RMSD=2.867e-09 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.7632245985 -0.2462640247 -2.8908425111 0 -2.6903815215 3.8013530124 0.5545757468 0 4.1665611231 -0.0563773925 -1.0784389967 0 2.5860083021 1.4083394954 -0.7296746 0 2.9224076785 1.1275675778 2.0241450543 0 4.736204711 1.711090319 0.9191620886 0 2.3197317576 -0.6908945209 0.047617227 0 -1.3409807595 -2.801427965 0.7803460984 0 -2.1253793955 -3.4766016081 -0.0997769929 0 -3.3146204969 -2.8859137205 1.7258535522 0 0.1261682706 -1.4520167396 -0.6869901736 0 0.0421977286 -2.4769150222 0.4587166148 0 1.5776957114 -1.2192265336 -1.0989623748 0 -0.5967585218 -0.1511987687 -0.3850731804 0 -1.4546963934 0.4681615631 -1.30252369 0 -0.4041467517 0.5103521688 0.835152145 0 3.1842106257 0.3009230775 -0.1780765163 0 -2.1013917788 1.6716117866 -1.0323334816 0 -1.0292345787 1.7137688605 1.1386103883 0 -2.0681599811 -2.4523955175 1.8556961819 0 -1.87776432 2.2792592746 0.1950817216 0 3.8692839582 0.6838052169 1.1465981027 0 -3.2962556247 -3.5037671234 0.5136447808 0 -0.3383599687 -1.9215368836 -1.5555502844 0 0.5471592908 -3.3972756543 0.1601887413 0 0.5116344419 -2.1146982908 1.3717836768 0 2.0582341471 -2.1559655562 -1.3851085151 0 1.6296990546 -0.5154060939 -1.928562664 0 0.2608012678 0.0803504026 1.5719058032 0 -2.7597121378 2.1189970331 -1.7644767202 0 -0.8559187475 2.1998262575 2.0899646204 0 -1.6577396422 -1.8976756182 2.6847148295 0 4.4045437787 -0.1617097327 1.5794162609 0 -4.1581671798 -3.9847053989 0.0764936803 Gaussian 16 25-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/octanol/CONF264 #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 tetraconazole CONF264 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 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 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 1150 A 1012 A 1012 1489 1150 94 94 2356.4854068510 34 34 34 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 -0.0418317633 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.395714 0.000000 6.203485 8.035327 0.000000 5.130710 5.934316 2.182929 0.000000 6.928179 6.388440 3.546219 2.788462 0.000000 7.783955 7.723749 2.727425 2.726475 2.202577 0.000000 5.050027 6.748224 2.254195 2.254300 2.752578 3.516883 0.000000 4.492747 6.743039 6.428328 5.951768 5.929631 7.570619 4.288596 0.000000 4.284423 7.329122 7.228017 6.815907 7.154689 8.662085 5.247943 1.358587 0.000000 5.539717 6.817705 8.475754 7.699847 7.422771 9.305857 6.275389 2.190063 2.257462 0.000000 3.143344 6.088705 4.292530 3.772834 4.671559 5.816993 2.435298 2.475179 3.084352 4.440372 0.000000 4.410771 6.847834 5.023169 4.793584 4.872214 6.307543 2.923360 1.456687 2.451465 3.611252 1.539517 0.000000 3.913980 6.793886 2.838109 2.838516 4.131524 4.757706 1.464376 3.814949 4.450492 5.890008 1.526710 2.523073 0.000000 2.765603 4.570434 4.814453 3.561027 4.452427 5.797383 2.997400 2.989278 3.671019 4.395617 1.518520 2.555230 2.525584 0.000000 1.768714 4.010723 5.650123 4.188005 5.537200 6.693879 4.172841 3.878336 4.178226 4.886738 2.562245 3.743813 3.476222 1.400493 0.000000 4.037647 4.016999 4.987423 3.492290 3.586171 5.279398 3.079402 3.442172 4.442132 4.560573 2.539497 3.043796 3.264957 1.401320 2.382245 0.000000 5.668830 6.877545 1.379612 1.374219 2.366783 2.366683 1.334902 5.569606 6.516715 7.484363 3.561378 4.241949 2.395783 3.813527 4.776171 3.734542 0.000000 2.691962 2.720476 6.501946 4.704533 5.905642 7.110740 5.127774 4.885910 5.232049 5.463566 3.852057 4.901885 4.679431 2.450613 1.392663 2.777889 5.526856 0.000000 4.540590 2.731028 5.919883 4.080901 4.091855 5.769615 4.264768 4.540104 5.447484 5.169615 3.832750 4.378590 4.517220 2.446784 2.773390 1.389616 4.634967 2.421631 0.000000 5.243056 6.417900 7.295327 6.576526 6.144125 8.031880 5.062176 1.344244 2.208200 1.326070 3.504438 2.530961 4.852111 3.532927 4.345152 3.548003 6.269321 5.034804 4.353218 0.000000 3.989275 1.762485 6.603857 4.641007 5.264363 6.677701 5.144175 5.142378 5.768725 5.575556 4.326224 5.135850 5.084698 2.807968 2.387862 2.389617 5.447628 1.387729 1.389255 5.018212 0.000000 6.992218 7.286893 2.363691 2.385822 1.365133 1.363302 2.344924 6.279160 7.402596 8.042818 4.683449 5.010980 3.730342 4.794662 5.864253 4.288274 1.539704 6.432144 5.005634 6.752171 6.039820 0.000000 4.955002 7.330316 8.373342 7.763740 7.899535 9.585385 6.298313 2.094638 1.322110 1.360709 4.167036 3.493238 5.619166 4.397123 4.739834 4.957904 7.546561 5.531934 5.722993 2.101119 5.962969 8.323542 0.000000 2.572894 6.537286 4.899058 4.508001 5.722225 6.713523 3.339173 2.689957 2.780457 4.533846 1.091161 2.123803 2.091168 2.137962 2.649696 3.410846 4.386943 4.036428 4.577254 3.861427 4.804286 5.638589 3.941341 0.000000 4.957372 7.903004 5.078963 5.295536 5.439701 6.649778 3.237157 2.074778 2.686324 4.198350 2.163094 1.091407 2.718706 3.484663 4.592228 4.078004 4.554683 5.842136 5.437380 3.256906 6.172886 5.353946 3.861102 2.430167 0.000000 5.180349 6.776459 4.857856 4.596841 4.092639 5.717387 2.655155 2.062421 3.312720 3.919230 2.196880 1.088698 2.836008 2.858393 4.205894 2.831522 3.921729 5.190745 4.133498 2.646422 5.138163 4.376773 4.143180 3.054355 1.764718 0.000000 4.529651 7.861385 2.991214 3.662296 4.811590 5.237873 2.065797 4.081725 4.571518 6.251278 2.171587 2.750837 1.090998 3.473924 4.385607 4.254659 2.959907 5.663681 5.556659 5.255265 6.136799 4.213518 5.838869 2.414057 2.492417 3.161349 0.000000 3.536997 6.592684 2.714606 2.460215 4.471505 4.766256 2.100530 4.624827 5.119937 6.589413 2.163180 3.473727 1.089176 2.733518 3.297397 3.581456 2.479335 4.416708 4.631058 5.634421 4.962088 3.988792 6.257772 2.447366 3.720208 3.834070 1.780567 0.000000 4.911159 4.856985 4.722074 3.530923 2.895744 4.807767 2.675345 3.390711 4.597857 4.648232 2.732926 2.797603 3.249100 2.149137 3.369818 1.081602 3.414295 3.859292 2.126028 3.452448 3.362188 3.683231 5.159309 3.761320 3.764150 2.218379 4.120171 3.805534 0.000000 2.802882 2.865856 7.292199 5.491136 6.900947 7.972269 6.081112 5.718348 5.872336 6.126945 4.716081 5.823718 5.513597 3.425626 2.154466 3.859339 6.415004 1.081468 3.403921 5.872097 2.154852 7.380902 6.090418 4.715136 6.713345 6.201775 6.452273 5.121907 4.940752 0.000000 5.622722 2.878812 6.352522 4.519256 3.928081 5.734238 4.755229 5.192584 6.215170 5.660613 4.691687 5.033835 5.270831 3.423492 3.855668 2.152435 5.007244 3.402787 1.082296 4.813271 2.154312 5.051317 6.400860 5.526598 6.084424 4.582697 6.288191 5.449710 2.451046 4.299730 0.000000 5.815937 6.171124 7.174551 6.371592 5.528671 7.551350 4.922487 2.131601 3.234979 2.154364 3.840486 2.860135 5.024395 3.687745 4.640742 3.284962 6.039362 5.172339 3.978440 1.078625 4.867594 6.291092 3.158767 4.440854 3.672004 2.545009 5.517122 5.830973 2.971823 6.094531 4.217365 0.000000 7.617856 8.191101 2.670566 3.332270 2.014137 2.013285 2.640622 6.373200 7.513195 8.187077 5.010588 5.064208 4.035235 5.373300 6.559955 4.912138 2.189069 7.246344 5.765213 6.871642 6.880560 1.090289 8.462123 5.951482 5.230919 4.360277 4.274416 4.486734 4.150813 8.228597 5.788780 6.402073 0.000000 5.340110 7.937611 9.277216 8.672874 8.947805 10.595378 7.267269 3.135617 2.102728 2.153904 5.035171 4.479128 6.475314 5.252851 5.388735 5.905402 8.505406 6.119947 6.587178 3.143512 6.667200 9.347732 1.079488 4.638012 4.742592 5.194396 6.642606 7.039580 6.187747 6.526870 7.294336 4.172607 9.497057 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2386799 0.1585835 0.1259893 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= 1012 RedAO= T EigKep= 1.30D-06 NBF= 1012 NBsUse= 1008 1.00D-06 EigRej= 9.83D-07 NBFU= 1008 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= 1131 1131 1131 1131 1131 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68614011406 -2061.76695945350 -0.080819339440 -2061.76684942777 0.000110025726 -2061.76770550266 -0.000856074886 -2061.76776353570 -0.000058033037 -2061.76776676957 -0.000003233873 -2061.76776749704 -0.000000727470 -2061.76776754575 -0.000000048714 -2061.76776755265 -0.000000006890 -2061.76776755262 0.000000000021 -2061.76776755303 -0.000000000408 -2061.76776755269 0.000000000341 -2061.76776755 12 2.054999735059e+03 -9.579014693912e+03 3.105806387529e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244050010 LenY= 4242726360 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. PT35205.800S Wed Aug 25 19:18:47 2021 GINC-BELVIS2 PAULAPLA 25-Aug-2021 0 Single Point tetraconazoleCONF264 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.7677676 RMSD=4.135e-09 Dipole=1.7296972,-1.1996483,0.4128939 Quadrupole=-6.1226139,-1.9492036,8.0718175,-14.1076636,8.1886114,0.4179203 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.7632245985 -0.2462640247 -2.8908425111 0 -2.6903815215 3.8013530124 0.5545757468 0 4.1665611231 -0.0563773925 -1.0784389967 0 2.5860083021 1.4083394954 -0.7296746 0 2.9224076785 1.1275675778 2.0241450543 0 4.736204711 1.711090319 0.9191620886 0 2.3197317576 -0.6908945209 0.047617227 0 -1.3409807595 -2.801427965 0.7803460984 0 -2.1253793955 -3.4766016081 -0.0997769929 0 -3.3146204969 -2.8859137205 1.7258535522 0 0.1261682706 -1.4520167396 -0.6869901736 0 0.0421977286 -2.4769150222 0.4587166148 0 1.5776957114 -1.2192265336 -1.0989623748 0 -0.5967585218 -0.1511987687 -0.3850731804 0 -1.4546963934 0.4681615631 -1.30252369 0 -0.4041467517 0.5103521688 0.835152145 0 3.1842106257 0.3009230775 -0.1780765163 0 -2.1013917788 1.6716117866 -1.0323334816 0 -1.0292345787 1.7137688605 1.1386103883 0 -2.0681599811 -2.4523955175 1.8556961819 0 -1.87776432 2.2792592746 0.1950817216 0 3.8692839582 0.6838052169 1.1465981027 0 -3.2962556247 -3.5037671234 0.5136447808 0 -0.3383599687 -1.9215368836 -1.5555502844 0 0.5471592908 -3.3972756543 0.1601887413 0 0.5116344419 -2.1146982908 1.3717836768 0 2.0582341471 -2.1559655562 -1.3851085151 0 1.6296990546 -0.5154060939 -1.928562664 0 0.2608012678 0.0803504026 1.5719058032 0 -2.7597121378 2.1189970331 -1.7644767202 0 -0.8559187475 2.1998262575 2.0899646204 0 -1.6577396422 -1.8976756182 2.6847148295 0 4.4045437787 -0.1617097327 1.5794162609 0 -4.1581671798 -3.9847053989 0.0764936803