Gaussian 16 GINC-BELVIS28 PAULAPLA Optimization flusilazole CONF55 octanol EM64L-G16RevC.01 29-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 82 82 582 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C16H15F2N3Si)] C1[X(C16H15F2N3Si)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 300.2736063999998 0 1 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37SiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2587876/Gau-26215.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2587876/" chk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/octanol/CONF55/opt-b #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 flusilazole CONF55 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 28 19 19 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 22 7 8 9 10 20 21 5 7 19 22 19 22 23 24 11 13 12 14 25 26 27 15 28 16 29 17 30 18 31 20 32 21 33 20 34 21 35 36 37 1.9092 1.8753 1.8745 1.8746 1.3418 1.3416 1.332 1.4447 1.3323 1.3117 1.3143 1.3439 1.0916 1.0923 1.3969 1.396 1.3964 1.398 1.092 1.0918 1.0928 1.3877 1.0839 1.388 1.0836 1.387 1.0828 1.3865 1.0834 1.3805 1.0823 1.3807 1.0824 1.3812 1.0822 1.3814 1.0824 1.0787 1.0793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 7 7 7 8 8 9 5 5 7 4 19 1 1 1 4 4 23 1 1 11 1 1 12 1 1 1 25 25 26 8 8 15 9 9 16 8 8 17 9 9 18 11 11 20 12 12 21 13 13 20 14 14 21 4 4 6 2 2 15 3 3 16 5 5 6 1 1 1 1 1 1 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 10 9 10 10 7 19 19 22 22 4 23 24 23 24 24 11 13 13 12 14 14 25 26 27 26 27 27 15 28 28 16 29 29 17 30 30 18 31 31 20 32 32 21 33 33 20 34 34 21 35 35 6 36 36 15 17 17 16 18 18 6 37 37 111.2387 106.9502 107.0978 109.7467 110.3554 111.3841 121.3011 109.804 128.7667 102.7138 102.4425 112.3366 108.2194 112.8656 107.4921 109.4211 106.1715 120.1461 122.0356 117.7451 121.2808 120.8705 117.7796 112.6276 111.4497 110.3687 107.8187 107.1932 107.1301 121.7242 120.3111 117.9644 121.6508 120.4408 117.9083 121.6427 120.525 117.8321 121.6504 120.2799 118.0696 118.2872 121.106 120.6068 118.3302 121.1164 120.5534 118.4025 121.0747 120.5221 118.3445 121.0554 120.6 110.2046 122.9852 126.8103 118.9072 118.8952 122.1976 118.8793 118.8768 122.2438 114.8316 121.7403 123.4278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 8 8 8 9 9 9 10 10 10 7 7 9 9 10 10 7 7 8 8 10 10 7 7 7 8 8 8 9 9 9 7 19 5 5 5 19 19 19 5 5 7 7 4 4 22 22 19 19 1 1 13 13 1 1 11 11 1 1 14 14 1 1 12 12 8 8 28 28 9 9 29 29 8 8 30 30 9 9 31 31 11 11 32 32 12 12 33 33 13 13 34 34 14 14 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 7 7 7 7 7 7 19 19 19 19 22 22 19 19 22 22 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 4 23 24 4 23 24 4 23 24 11 13 11 13 11 13 12 14 12 14 12 14 25 26 27 25 26 27 25 26 27 22 22 1 23 24 1 23 24 6 36 6 36 6 37 4 36 5 37 15 28 15 28 17 30 17 30 16 29 16 29 18 31 18 31 20 32 20 32 21 33 21 33 20 34 20 34 21 35 21 35 2 17 2 17 3 18 3 18 2 15 2 15 3 16 3 16 75.1478 -166.3397 -49.1442 -44.6803 73.8323 -168.9722 -164.1888 -45.6763 71.5192 -156.3802 26.8 -38.2262 144.954 84.8932 -91.9267 -96.3493 80.5618 142.8686 -40.2203 20.3575 -162.7314 54.9523 176.2823 -64.8073 176.1754 -62.4946 56.4158 -61.6644 59.6655 178.5759 176.8022 0.5739 -63.9246 177.1353 62.2536 111.5226 -7.4174 -122.2991 -0.4171 179.5453 -176.2832 3.6792 -0.5656 179.6279 0.0629 -179.8977 0.3278 -179.8694 -176.9562 3.2345 -0.0022 -179.8114 176.6481 -3.5611 -0.2447 179.5461 176.8139 -3.3242 -0.1895 179.6725 -176.7471 3.3655 0.2692 -179.6182 0.198 -179.7896 -179.9884 0.024 -0.0498 179.9026 -179.9151 0.0373 0.285 179.9845 -179.5113 0.1883 -0.1059 179.9222 179.7839 -0.188 179.9114 -0.1579 -0.1008 179.8298 -179.9241 0.2253 0.1232 -179.7274 179.8524 -0.0782 0.1512 -179.7795 -179.9997 -0.1491 -0.0277 179.8229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 604 A 582 A 926 604 1888.1488639915 37 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= 582 RedAO= T EigKep= 1.15D-06 NBF= 582 NBsUse= 580 1.00D-06 EigRej= 9.52D-07 NBFU= 580 Berny optimization. local minimum Step number 27 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00314 0.00332 0.00652 0.01037 0.01571 0.01697 0.01745 0.02088 0.02146 0.02201 0.02208 0.02229 0.02250 0.02256 0.02271 0.02292 0.02298 0.02301 0.02312 0.02326 0.02353 0.02394 0.02482 0.02605 0.02664 0.04429 0.05092 0.05268 0.05564 0.05949 0.05976 0.06106 0.06382 0.06738 0.09852 0.12518 0.14283 0.15430 0.15731 0.15820 0.15985 0.15994 0.15998 0.16001 0.16005 0.16011 0.16024 0.16043 0.16064 0.16137 0.16717 0.18926 0.20731 0.20881 0.21410 0.21602 0.21957 0.22035 0.22763 0.23029 0.23282 0.23433 0.23900 0.24378 0.24937 0.25006 0.25482 0.27357 0.31371 0.34440 0.34543 0.34605 0.34663 0.34786 0.35544 0.35572 0.35696 0.35709 0.35722 0.35730 0.35776 0.35904 0.36168 0.36211 0.39365 0.42059 0.42974 0.43033 0.43148 0.44575 0.46363 0.46573 0.47795 0.47895 0.48274 0.48705 0.48748 0.49831 0.52548 0.55189 0.56834 0.59626 0.63295 0.69677 -1.29787092e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.62592 3.56236 3.55710 3.54411 2.58002 2.57877 2.56681 2.75935 2.53853 2.50339 2.51159 2.56687 2.06445 2.06546 2.65321 2.65505 2.65331 2.65813 2.06816 2.06792 2.06936 2.63632 2.04988 2.63699 2.05018 2.63333 2.05060 2.63241 2.05044 2.61518 2.04769 2.61539 2.04754 2.61740 2.04753 2.61771 2.04740 2.03862 2.04007 1.91267 1.87558 1.86283 1.91644 1.94031 1.95388 2.12247 1.91079 2.24730 1.79503 1.79501 1.98713 1.89216 1.94587 1.86932 1.89209 1.87243 2.11830 2.10630 2.05790 2.12576 2.09830 2.05851 1.94925 1.93888 1.91941 1.89172 1.88323 1.87907 2.12143 2.09752 2.06421 2.12058 2.10104 2.06156 2.12212 2.10093 2.06009 2.12158 2.09941 2.06219 2.06019 2.12643 2.09656 2.06032 2.12683 2.09604 2.05993 2.12710 2.09614 2.05976 2.12615 2.09728 1.92471 2.14341 2.21506 2.07001 2.06838 2.14480 2.06905 2.06852 2.14562 1.99918 2.12586 2.15814 1.26755 -2.93719 -0.87985 -0.81411 1.26434 -2.96150 -2.91282 -0.83437 1.22296 -2.48701 0.69536 -0.43069 2.75169 1.74114 -1.35966 -1.91488 1.18818 2.28906 -0.89106 0.12511 -3.05501 1.01904 3.13339 -1.07128 3.10405 -1.06479 1.01373 -1.02862 1.08573 -3.11894 3.07990 0.00975 -1.26928 2.92250 0.90720 1.78590 -0.30550 -2.32079 -0.00954 3.13152 -3.07310 0.06796 -0.00707 3.13174 0.00483 -3.13620 0.00161 -3.13714 -3.10250 0.04622 -0.00060 -3.13506 3.10257 -0.04950 0.00039 3.13150 3.10405 -0.03968 0.00014 3.13959 -3.10196 0.04329 0.00257 -3.13537 0.00020 -3.13806 3.13479 -0.00347 -0.00247 3.13839 3.14121 -0.00111 0.00022 3.13612 -3.13113 0.00477 -0.00279 3.13802 3.13522 -0.00715 -3.13918 0.00045 -0.00085 3.13877 -3.14081 0.00227 0.00151 -3.13861 3.13898 -0.00065 0.00297 -3.13666 -3.13980 0.00032 0.00256 -3.14051 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00000 -0.00001 -0.00000 -0.00003 0.00000 -0.00003 -0.00000 -0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00003 0.00003 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00002 3.62591 3.56237 3.55710 3.54412 2.58003 2.57878 2.56681 2.75936 2.53853 2.50339 2.51159 2.56687 2.06445 2.06546 2.65321 2.65506 2.65331 2.65813 2.06816 2.06792 2.06935 2.63632 2.04987 2.63699 2.05018 2.63333 2.05060 2.63241 2.05044 2.61517 2.04769 2.61539 2.04754 2.61740 2.04753 2.61771 2.04740 2.03862 2.04007 1.91267 1.87556 1.86284 1.91644 1.94030 1.95389 2.12248 1.91077 2.24730 1.79504 1.79501 1.98711 1.89217 1.94587 1.86933 1.89209 1.87243 2.11832 2.10627 2.05790 2.12577 2.09829 2.05851 1.94924 1.93887 1.91942 1.89172 1.88324 1.87907 2.12143 2.09752 2.06421 2.12058 2.10104 2.06156 2.12212 2.10093 2.06009 2.12158 2.09941 2.06219 2.06018 2.12644 2.09656 2.06031 2.12683 2.09604 2.05993 2.12710 2.09614 2.05976 2.12616 2.09727 1.92472 2.14341 2.21506 2.07000 2.06838 2.14480 2.06904 2.06851 2.14563 1.99917 2.12586 2.15815 1.26753 -2.93719 -0.87984 -0.81411 1.26435 -2.96149 -2.91284 -0.83437 1.22297 -2.48692 0.69546 -0.43062 2.75177 1.74123 -1.35957 -1.91492 1.18813 2.28903 -0.89111 0.12508 -3.05505 1.01892 3.13325 -1.07142 3.10393 -1.06492 1.01359 -1.02873 1.08561 -3.11907 3.07990 0.00975 -1.26932 2.92245 0.90715 1.78585 -0.30556 -2.32087 -0.00954 3.13151 -3.07308 0.06796 -0.00708 3.13174 0.00481 -3.13620 0.00163 -3.13713 -3.10250 0.04622 -0.00060 -3.13507 3.10257 -0.04953 0.00039 3.13147 3.10404 -0.03969 0.00015 3.13961 -3.10196 0.04328 0.00255 -3.13539 0.00020 -3.13808 3.13480 -0.00348 -0.00248 3.13839 3.14121 -0.00111 0.00021 3.13612 -3.13110 0.00480 -0.00279 3.13802 3.13523 -0.00715 -3.13918 0.00045 -0.00084 3.13878 -3.14079 0.00225 0.00151 -3.13863 3.13898 -0.00065 0.00296 -3.13667 -3.13981 0.00033 0.00255 -3.14049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000330 0.000083 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.542843e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 22 7 8 9 10 20 21 5 7 19 22 19 22 23 24 11 13 12 14 25 26 27 15 28 16 29 17 30 18 31 20 32 21 33 20 34 21 35 36 37 1.9188 1.8851 1.8823 1.8755 1.3653 1.3646 1.3583 1.4602 1.3433 1.3247 1.3291 1.3583 1.0925 1.093 1.404 1.405 1.4041 1.4066 1.0944 1.0943 1.0951 1.3951 1.0847 1.3954 1.0849 1.3935 1.0851 1.393 1.085 1.3839 1.0836 1.384 1.0835 1.3851 1.0835 1.3852 1.0834 1.0788 1.0796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 7 7 7 8 8 9 5 5 7 4 19 1 1 1 4 4 23 1 1 11 1 1 12 1 1 1 25 25 26 8 8 15 9 9 16 8 8 17 9 9 18 11 11 20 12 12 21 13 13 20 14 14 21 4 4 6 2 2 15 3 3 16 5 5 6 1 1 1 1 1 1 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 10 9 10 10 7 19 19 22 22 4 23 24 23 24 24 11 13 13 12 14 14 25 26 27 26 27 27 15 28 28 16 29 29 17 30 30 18 31 31 20 32 32 21 33 33 20 34 34 21 35 35 6 36 36 15 17 17 16 18 18 6 37 37 109.588 107.4626 106.7326 109.8037 111.1714 111.949 121.6087 109.48 128.7606 102.8477 102.8466 113.854 108.4127 111.4903 107.104 108.4086 107.2823 121.3694 120.682 117.9089 121.7971 120.2238 117.9438 111.6837 111.0898 109.9742 108.3874 107.901 107.6629 121.5492 120.1788 118.2708 121.5003 120.3808 118.1188 121.5886 120.3743 118.0345 121.5576 120.2873 118.1548 118.04 121.8356 120.1242 118.0474 121.8581 120.0945 118.0255 121.8737 120.0999 118.0155 121.8193 120.1651 110.2779 122.8085 126.9136 118.6026 118.5095 122.8877 118.5476 118.5172 122.9351 114.5447 121.8027 123.6524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 8 8 8 9 9 9 10 10 10 7 7 9 9 10 10 7 7 8 8 10 10 7 7 7 8 8 8 9 9 9 7 19 5 5 5 19 19 19 5 5 7 7 4 4 22 22 19 19 1 1 13 13 1 1 11 11 1 1 14 14 1 1 12 12 8 8 28 28 9 9 29 29 8 8 30 30 9 9 31 31 11 11 32 32 12 12 33 33 13 13 34 34 14 14 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 7 7 7 7 7 7 19 19 19 19 22 22 19 19 22 22 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 4 23 24 4 23 24 4 23 24 11 13 11 13 11 13 12 14 12 14 12 14 25 26 27 25 26 27 25 26 27 22 22 1 23 24 1 23 24 6 36 6 36 6 37 4 36 5 37 15 28 15 28 17 30 17 30 16 29 16 29 18 31 18 31 20 32 20 32 21 33 21 33 20 34 20 34 21 35 21 35 2 17 2 17 3 18 3 18 2 15 2 15 3 16 3 72.6251 -168.2884 -50.4116 -46.645 72.4415 -169.6817 -166.8925 -47.8061 70.0707 -142.4954 39.8414 -24.6767 157.6602 99.7601 -77.903 -109.7148 68.0779 131.1533 -51.054 7.1684 -175.0389 58.3866 179.5298 -61.3801 177.8489 -61.0079 58.0822 -58.9354 62.2078 -178.702 176.4652 0.5584 -72.7245 167.4469 51.979 102.3248 -17.5038 -132.9717 -0.5467 179.4227 -176.0754 3.8939 -0.4048 179.4358 0.2765 -179.6913 0.0925 -179.7448 -177.7603 2.6484 -0.0346 -179.6259 177.7643 -2.8362 0.0222 179.4217 177.8488 -2.2737 0.0078 179.8853 -177.7294 2.4802 0.147 -179.6434 0.0116 -179.7978 179.6105 -0.199 -0.1415 179.8163 179.9783 -0.0639 0.0125 179.6866 -179.4006 0.2735 -0.16 179.7953 179.6347 -0.4099 -179.8618 0.0256 -0.049 179.8384 -179.955 0.1298 0.0864 -179.8289 179.8501 -0.0374 0.17 -179.7175 -179.8971 0.0181 0.1467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0372713966 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2736063999998 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37SiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.992038 0.000000 5.990665 9.901172 0.000000 2.797997 7.187344 6.355655 0.000000 3.292418 6.373952 6.655997 1.332031 0.000000 4.701528 8.486648 6.108323 2.170703 2.237656 0.000000 1.909207 6.953444 6.743403 1.444708 2.420966 3.578223 0.000000 1.875310 4.118356 6.883814 3.672618 3.468365 5.423526 3.123437 0.000000 1.874530 6.871691 4.117638 3.259147 3.725022 4.430663 3.040675 3.066927 0.000000 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4.468385 4.526406 4.497621 4.940224 4.767237 2.431274 5.512876 4.647830 2.776909 5.907524 1.386538 5.688570 2.418632 6.769368 0.000000 3.817211 8.383974 6.016241 1.332340 2.179909 1.314264 2.504555 4.883033 3.749798 5.230487 5.883104 4.445950 5.225256 3.756074 6.967182 5.050805 6.416247 4.446704 0.000000 4.650468 1.341776 8.820435 5.958161 5.252410 7.376931 5.661572 2.776581 5.583220 5.543525 2.376370 6.802892 2.377883 5.508142 1.380460 7.766955 1.381242 6.648752 7.171897 0.000000 4.649306 8.817500 1.341570 5.193602 5.537838 5.275598 5.472525 5.593440 2.776068 5.627368 5.484747 2.377349 6.835205 2.376841 6.624073 1.380728 7.792013 1.381374 5.026355 7.673331 0.000000 4.374890 7.291629 6.484353 2.064907 1.311673 1.343900 3.455136 4.637186 4.356046 6.136783 5.455165 5.438417 4.720982 3.800611 6.221363 5.973963 5.583859 4.513912 2.072310 6.255356 5.550631 0.000000 2.477909 7.967971 6.757652 2.055956 3.289688 3.878680 1.091648 4.029511 3.328404 3.088455 5.230031 3.811204 4.431689 4.212395 6.447331 4.941231 5.810139 5.258502 2.610546 6.661162 5.538601 4.105332 0.000000 2.541393 6.753954 7.812923 2.080764 2.741258 4.168884 1.092250 3.293111 4.008213 3.376665 4.672423 4.905146 3.162695 4.671198 5.644999 6.122273 4.460343 5.932693 3.203865 5.528651 6.531978 3.875999 1.746104 0.000000 2.506348 7.894924 6.847875 4.492696 5.430452 6.369930 3.223425 4.040893 3.355947 1.092013 4.809207 3.254135 4.859858 4.732417 6.073131 4.558472 6.111032 5.718752 5.184491 6.604268 5.617878 6.425280 2.884320 3.657109 0.000000 2.490581 6.730146 6.854109 5.182464 5.775412 7.081420 4.012686 3.322052 3.321676 1.091798 3.667213 3.432561 4.312420 4.564774 4.818757 4.700104 5.328377 5.589187 6.076406 5.514101 5.616154 6.858304 4.110911 4.385743 1.764708 0.000000 2.476732 6.651789 7.972912 4.660503 5.305592 6.775970 3.274027 3.255790 4.038026 1.092757 4.134521 4.439258 3.723770 5.237822 5.168152 5.817149 4.838303 6.452778 5.690742 5.436848 6.666648 6.508376 3.383602 3.242716 1.758431 1.757543 0.000000 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5.237952 4.972841 5.420519 2.987846 4.296297 4.414935 0.000000 5.000919 2.591539 7.851977 6.756399 6.169573 8.001487 6.487998 3.415042 5.317843 5.787632 2.156168 6.322204 3.859330 5.118918 1.082307 7.038082 3.395140 5.968295 7.813142 2.144403 6.859284 7.020853 7.372860 6.678190 6.806438 5.411590 5.996701 2.455345 6.787941 4.941694 4.617779 0.000000 5.016160 9.950083 2.590263 6.012645 6.726675 6.472573 5.872940 6.369511 3.414270 5.289206 6.384271 2.156555 7.669091 3.859132 7.654184 1.082367 8.765868 3.395536 5.846452 8.731241 2.144134 6.940465 5.593463 6.918601 4.942605 5.181009 6.374125 5.571852 2.454728 7.970660 4.942178 7.925563 0.000000 5.025541 2.590614 9.993455 5.657244 4.929878 7.154536 5.353637 3.412779 6.383792 5.893506 3.856790 7.665465 2.155177 6.435349 3.394380 8.776425 1.082245 7.712027 6.927996 2.144169 8.768253 5.997223 6.367233 4.838018 6.867643 6.201538 5.489038 4.940394 7.942618 2.451388 5.647246 4.282122 9.755183 0.000000 5.009745 7.899824 2.591662 5.000669 4.822087 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6.213047 3.875461 5.154150 1.083589 6.892423 3.404810 5.946672 7.506351 2.143482 6.745889 6.741662 7.353079 6.605720 7.015604 5.715155 6.287557 2.480683 6.653068 4.960147 4.760115 0.000000 5.052630 9.847293 2.592645 6.320035 7.152448 6.853184 6.078969 6.322467 3.432028 5.314409 6.244529 2.171942 7.668793 3.876103 7.501979 1.083510 8.734254 3.405143 6.126929 8.625328 2.143205 7.398472 5.857215 7.098868 4.996578 5.147868 6.406250 5.372614 2.478922 8.024424 4.960773 7.738347 0.000000 5.038804 2.593420 10.167596 5.758880 5.070642 7.316481 5.387802 3.432208 6.470755 5.774839 3.875890 7.666442 2.170340 6.663336 3.404373 8.818275 1.083505 7.951475 7.048956 2.144215 8.907043 6.176259 6.384286 4.823227 6.771305 6.027810 5.324373 4.960304 7.850150 2.475945 5.986068 4.283175 9.753273 0.000000 5.029974 8.136061 2.594454 4.877061 4.962351 4.378023 5.572001 5.469635 3.432673 6.538332 5.149142 3.877343 6.629442 2.169281 6.070153 3.405377 7.379596 1.083435 4.524710 7.103519 2.144991 4.638416 5.919003 6.530444 6.719543 6.698693 7.423709 4.459449 4.961869 7.149367 2.476498 6.207266 4.283726 8.338927 0.000000 4.077181 9.111661 5.825702 2.130434 3.232994 2.156972 2.852314 5.413622 3.818480 5.243646 6.264553 4.437945 6.007487 3.766171 7.453528 4.945899 7.235423 4.343602 1.078789 7.845372 4.875342 3.158527 2.535598 3.676570 4.988020 6.101928 5.750523 6.209601 4.932826 5.737732 3.805809 8.217782 5.719843 7.866776 4.778563 0.000000 5.352777 7.135244 7.352832 3.137911 2.104215 2.153074 4.488802 5.231966 5.397903 7.143075 5.689510 6.657478 5.343977 4.538951 6.207536 7.145016 5.888787 5.202931 3.144431 6.275807 6.485505 1.079558 5.197197 4.756338 7.517081 7.832426 7.413033 5.976351 7.446993 5.372904 3.603603 6.830069 8.188316 6.312071 4.980513 4.173570 0.000000 C16H15F2N3Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2736063999998 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37SiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3290504 0.1794512 0.1543783 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= 599 599 599 599 599 MxSgAt= 37 MxSgA2= 37. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1871.7445768741 37 37 37 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 -0.0366294894 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 604 A 582 A 582 926 604 82 82 1873.3536335608 37 37 37 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 -0.0368583634 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 604 A 582 A 582 926 604 82 82 1874.5946009914 37 37 37 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 -0.0370181826 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 604 A 582 A 582 926 604 82 82 1875.5386526436 37 37 37 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 -0.0371217070 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 604 A 582 A 582 926 604 82 82 1876.8636284918 37 37 37 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 -0.0372850999 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 604 A 582 A 582 926 604 82 82 1877.9683322019 37 37 37 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 -0.0374431072 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 604 A 582 A 582 926 604 82 82 1877.7984701603 37 37 37 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 -0.0374456247 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 604 A 582 A 582 926 604 82 82 1876.9055610628 37 37 37 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 -0.0373885579 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 604 A 582 A 582 926 604 82 82 1875.4892639420 37 37 37 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 -0.0372917563 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 604 A 582 A 582 926 604 82 82 1874.9685800783 37 37 37 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 -0.0372191859 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 604 A 582 A 582 926 604 82 82 1874.5002351871 37 37 37 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 -0.0372106621 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 604 A 582 A 582 926 604 82 82 1874.9987616389 37 37 37 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 -0.0372528510 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 604 A 582 A 582 926 604 82 82 1875.4000269154 37 37 37 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 -0.0373438105 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 604 A 582 A 582 926 604 82 82 1875.5372200334 37 37 37 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 -0.0373316270 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 604 A 582 A 582 926 604 82 82 1874.7969022127 37 37 37 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 -0.0373485043 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 604 A 582 A 582 926 604 82 82 1875.1374639043 37 37 37 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 -0.0373441500 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 604 A 582 A 582 926 604 82 82 1875.9928161076 37 37 37 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 -0.0374253971 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 604 A 582 A 582 926 604 82 82 1875.7127354474 37 37 37 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 -0.0373985266 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 604 A 582 A 582 926 604 82 82 1875.7246573489 37 37 37 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 -0.0374229480 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 604 A 582 A 582 926 604 82 82 1875.2770167034 37 37 37 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 -0.0373678747 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 604 A 582 A 582 926 604 82 82 1875.2983050842 37 37 37 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 -0.0373916578 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 604 A 582 A 582 926 604 82 82 1875.3728856861 37 37 37 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 -0.0374009612 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 604 A 582 A 582 926 604 82 82 1875.4442221444 37 37 37 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 -0.0374097085 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 604 A 582 A 582 926 604 82 82 1875.4130340850 37 37 37 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 -0.0374030473 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 604 A 582 A 582 926 604 82 82 1875.4293128959 37 37 37 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 -0.0374043150 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 604 A 582 A 582 926 604 82 82 1875.4447181931 37 37 37 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 -0.0374044751 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= 582 RedAO= T EigKep= 1.02D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 7.44D-07 NBFU= 581 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= 599 599 599 599 599 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.00033738959 -1272.22862997423 -0.228292584646 -1272.49612791929 -0.267497945058 -1272.51752377960 -0.021395860309 -1272.52805624025 -0.010532460648 -1272.52850367732 -0.000447437075 -1272.52856451902 -0.000060841695 -1272.52856781992 -0.000003300897 -1272.52856804493 -0.000000225010 -1272.52856806499 -0.000000020061 -1272.52856806681 -0.000000001819 -1272.52856806699 -0.000000000181 -1272.52856806700 -0.000000000013 -1272.52856806691 0.000000000087 -1272.52856806701 -0.000000000100 -1272.52856807 15 1.268642371823e+03 -6.762593587360e+03 2.333312591652e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774127735 LenY= 3773762315 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 6.31595698e-02 -1.79156305e-01 2.40454846e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 14 9 9 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001163582 -0.000373720 0.004512282 0.013802693 -0.003151080 -0.007986158 -0.012120186 -0.009068522 -0.005097939 -0.001030520 0.001726682 0.012716538 0.016956412 -0.002097151 -0.007911988 -0.011888238 0.002562284 -0.009652409 0.002642799 0.000328987 0.008159924 -0.003564468 0.000954478 0.001928863 0.003107303 0.002190486 0.001112621 0.000309794 0.000500610 0.001743621 -0.002912725 -0.004477048 0.001122031 0.000045711 0.000713869 0.005525209 -0.000208684 0.004905359 0.001723754 0.003382160 0.001831150 -0.004101093 0.000914626 -0.004953496 -0.001013062 -0.003426946 -0.002023345 0.003356472 0.003196255 0.003776405 -0.001350356 -0.000418966 -0.000843709 -0.005040425 -0.011500948 0.001913145 0.012768042 -0.009209929 0.002371808 0.005236403 0.008055451 0.006009080 0.003478206 0.002223777 -0.000524837 -0.018234151 -0.001028174 -0.000726926 0.000281519 0.001520575 -0.000011156 -0.000847851 -0.002091234 0.000377258 0.000007023 0.000365409 -0.002094430 -0.000588480 0.001450146 0.001392737 -0.000336462 -0.000974311 -0.000640386 0.000135248 0.000314439 0.000358553 0.001058107 -0.000481854 0.001133880 0.000143072 0.000682772 0.000560107 -0.000265855 0.001334813 -0.000540891 -0.000799916 -0.001235565 -0.000968273 -0.000354159 0.001441497 -0.000046836 -0.000879890 -0.001213585 -0.000839351 -0.000637287 0.000187678 -0.000169576 0.000540353 0.000208441 -0.000056148 -0.000451809 0.018234151 0.004784137 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1272.53209005312 -1272.53209819027 -0.000008137154 -1272.53209819736 -0.000000007087 -1272.53209827716 -0.000000079804 -1272.53209827899 -0.000000001825 -1272.53209827960 -0.000000000615 -1272.53209827976 -0.000000000159 -1272.53209827954 0.000000000221 -1272.53209827976 -0.000000000221 -1272.53209828 9 1.268054819228e+03 -6.736590187517e+03 2.320596881557e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774127735 LenY= 3773762315 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) PT195198.700S Thu Jul 29 16:12:53 2021 -6.44987159e-02 -3.98729022e-01 2.49709656e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1272.5320983 3.229E-9 3.104E-6 -13.5644399,3.8591897,9.7052502,1.6526528,-4.9825727,6.8731452 C01 [X(C16H15F2N3Si1)] 0.1278151 0.3411211 2.5031851 0.000000563 0.000003228 -0.000003689 -0.000000101 0.000001537 -0.000008362 -0.000002249 -0.000000533 0.000000874 0.000004931 0.000000409 0.000004757 -0.000008530 0.000000275 0.000004780 -0.000000917 0.000000447 0.000004651 -0.000007455 -0.000002875 0.000006171 -0.000001126 -0.000008481 -0.000002840 0.000002619 -0.000001458 -0.000000140 0.000006087 0.000002483 0.000002943 0.000000926 0.000002041 -0.000005120 0.000001522 -0.000001590 0.000000369 0.000000873 0.000001558 0.000001321 -0.000002741 -0.000000011 0.000000471 -0.000002565 0.000001217 -0.000004967 0.000001307 -0.000001883 0.000000845 -0.000000196 0.000002490 -0.000004227 0.000000122 0.000002361 0.000000311 -0.000001747 -0.000000300 0.000002495 -0.000004265 0.000002251 -0.000003417 0.000003371 0.000000143 0.000003086 -0.000003301 0.000004127 -0.000001388 0.000004346 -0.000000817 0.000003306 0.000002701 -0.000000929 0.000003017 0.000003954 -0.000002343 0.000000184 0.000001840 -0.000004454 -0.000002179 0.000004712 -0.000005783 -0.000000594 0.000000402 0.000000696 -0.000003323 0.000002618 -0.000002419 0.000000521 0.000000092 0.000001239 -0.000002753 -0.000001430 0.000002524 0.000000724 -0.000000433 0.000001829 -0.000005682 0.000001865 -0.000001888 0.000000737 -0.000000544 0.000000198 -0.000003689 -0.000003032 0.000001338 0.000001509 0.000000026 0.000000008 0.000006342 -0.000004243 0.000003365 0.000002955 300.2736063999998 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37SiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS28 PAULAPLA Optimization flusilazole CONF55 octanol EM64L-G16RevC.01 105 C1[X(C16H15F2N3Si)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2736063999998 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37SiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization flusilazole CONF55 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 28 19 19 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.2500000 6.7500000 6.7500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/flusilazole/octanol/CONF55/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 22 7 8 9 10 20 21 5 7 19 22 19 22 23 24 11 13 12 14 25 26 27 15 28 16 29 17 30 18 31 20 32 21 33 20 34 21 35 36 37 1.9188 1.8851 1.8823 1.8755 1.3653 1.3646 1.3583 1.4602 1.3433 1.3247 1.3291 1.3583 1.0925 1.093 1.404 1.405 1.4041 1.4066 1.0944 1.0943 1.0951 1.3951 1.0847 1.3954 1.0849 1.3935 1.0851 1.393 1.085 1.3839 1.0836 1.384 1.0835 1.3851 1.0835 1.3852 1.0834 1.0788 1.0796 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 7 7 7 8 8 9 5 5 7 4 19 1 1 1 4 4 23 1 1 11 1 1 12 1 1 1 25 25 26 8 8 15 9 9 16 8 8 17 9 9 18 11 11 20 12 12 21 13 13 20 14 14 21 4 4 6 2 2 15 3 3 16 5 5 6 1 1 1 1 1 1 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 10 9 10 10 7 19 19 22 22 4 23 24 23 24 24 11 13 13 12 14 14 25 26 27 26 27 27 15 28 28 16 29 29 17 30 30 18 31 31 20 32 32 21 33 33 20 34 34 21 35 35 6 36 36 15 17 17 16 18 18 6 37 37 109.588 107.4626 106.7326 109.8037 111.1714 111.949 121.6087 109.48 128.7606 102.8477 102.8466 113.854 108.4127 111.4903 107.104 108.4086 107.2823 121.3694 120.682 117.9089 121.7971 120.2238 117.9438 111.6837 111.0898 109.9742 108.3874 107.901 107.6629 121.5492 120.1788 118.2708 121.5003 120.3808 118.1188 121.5886 120.3743 118.0345 121.5576 120.2873 118.1548 118.04 121.8356 120.1242 118.0474 121.8581 120.0945 118.0255 121.8737 120.0999 118.0155 121.8193 120.1651 110.2779 122.8085 126.9136 118.6026 118.5095 122.8877 118.5476 118.5172 122.9351 114.5447 121.8027 123.6524 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 8 8 8 9 9 9 10 10 10 7 7 9 9 10 10 7 7 8 8 10 10 7 7 7 8 8 8 9 9 9 7 19 5 5 5 19 19 19 5 5 7 7 4 4 22 22 19 19 1 1 13 13 1 1 11 11 1 1 14 14 1 1 12 12 8 8 28 28 9 9 29 29 8 8 30 30 9 9 31 31 11 11 32 32 12 12 33 33 13 13 34 34 14 14 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 7 7 7 7 7 7 19 19 19 19 22 22 19 19 22 22 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 4 23 24 4 23 24 4 23 24 11 13 11 13 11 13 12 14 12 14 12 14 25 26 27 25 26 27 25 26 27 22 22 1 23 24 1 23 24 6 36 6 36 6 37 4 36 5 37 15 28 15 28 17 30 17 30 16 29 16 29 18 31 18 31 20 32 20 32 21 33 21 33 20 34 20 34 21 35 21 35 2 17 2 17 3 18 3 18 2 15 2 15 3 16 3 16 72.6251 -168.2884 -50.4116 -46.645 72.4415 -169.6817 -166.8925 -47.8061 70.0707 -142.4954 39.8414 -24.6767 157.6602 99.7601 -77.903 -109.7148 68.0779 131.1533 -51.054 7.1684 -175.0389 58.3866 179.5298 -61.3801 177.8489 -61.0079 58.0822 -58.9354 62.2078 -178.702 176.4652 0.5584 -72.7245 167.4469 51.979 102.3248 -17.5038 -132.9717 -0.5467 179.4227 -176.0754 3.8939 -0.4048 179.4358 0.2765 -179.6913 0.0925 -179.7448 -177.7603 2.6484 -0.0346 -179.6259 177.7643 -2.8362 0.0222 179.4217 177.8488 -2.2737 0.0078 179.8853 -177.7294 2.4802 0.147 -179.6434 0.0116 -179.7978 179.6105 -0.199 -0.1415 179.8163 179.9783 -0.0639 0.0125 179.6866 -179.4006 0.2735 -0.16 179.7953 179.6347 -0.4099 -179.8618 0.0256 -0.049 179.8384 -179.955 0.1298 0.0864 -179.8289 179.8501 -0.0374 0.17 -179.7175 -179.8971 0.0181 0.1467 -179.938 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00096 0.00145 0.00316 0.00363 0.00509 0.01031 0.01045 0.01109 0.01691 0.01699 0.01740 0.01744 0.02039 0.02077 0.02214 0.02241 0.02352 0.02513 0.02531 0.02635 0.02694 0.02863 0.02902 0.02907 0.03184 0.03316 0.03344 0.03626 0.03650 0.03889 0.03977 0.04014 0.04815 0.05736 0.06936 0.07319 0.08750 0.08879 0.10234 0.10382 0.10398 0.10750 0.10925 0.10928 0.10936 0.11656 0.11748 0.11931 0.12095 0.12744 0.12847 0.13069 0.13824 0.15429 0.15968 0.17164 0.17422 0.17522 0.17558 0.17954 0.17984 0.18154 0.19109 0.20903 0.21685 0.21716 0.22178 0.23330 0.23990 0.25658 0.28697 0.28883 0.31754 0.33206 0.33305 0.33579 0.33925 0.34176 0.34227 0.34375 0.35283 0.35354 0.35566 0.35630 0.35953 0.35963 0.36257 0.36267 0.36847 0.37003 0.37275 0.40372 0.40442 0.40606 0.41614 0.41914 0.44852 0.46235 0.46261 0.46440 0.46452 0.49561 0.50774 0.50813 0.55406 Angle between quadratic step and forces= 74.42 degrees. 1 2 0.00026133 0.00000009 0.00000008 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.62592 3.56236 3.55710 3.54411 2.58002 2.57877 2.56681 2.75935 2.53853 2.50339 2.51159 2.56687 2.06445 2.06546 2.65321 2.65505 2.65331 2.65813 2.06816 2.06792 2.06936 2.63632 2.04988 2.63699 2.05018 2.63333 2.05060 2.63241 2.05044 2.61518 2.04769 2.61539 2.04754 2.61740 2.04753 2.61771 2.04740 2.03862 2.04007 1.91267 1.87558 1.86283 1.91644 1.94031 1.95388 2.12247 1.91079 2.24730 1.79503 1.79501 1.98713 1.89216 1.94587 1.86932 1.89209 1.87243 2.11830 2.10630 2.05790 2.12576 2.09830 2.05851 1.94925 1.93888 1.91941 1.89172 1.88323 1.87907 2.12143 2.09752 2.06421 2.12058 2.10104 2.06156 2.12212 2.10093 2.06009 2.12158 2.09941 2.06219 2.06019 2.12643 2.09656 2.06032 2.12683 2.09604 2.05993 2.12710 2.09614 2.05976 2.12615 2.09728 1.92471 2.14341 2.21506 2.07001 2.06838 2.14480 2.06905 2.06852 2.14562 1.99918 2.12586 2.15814 1.26755 -2.93719 -0.87985 -0.81411 1.26434 -2.96150 -2.91282 -0.83437 1.22296 -2.48701 0.69536 -0.43069 2.75169 1.74114 -1.35966 -1.91488 1.18818 2.28906 -0.89106 0.12511 -3.05501 1.01904 3.13339 -1.07128 3.10405 -1.06479 1.01373 -1.02862 1.08573 -3.11894 3.07990 0.00975 -1.26928 2.92250 0.90720 1.78590 -0.30550 -2.32079 -0.00954 3.13152 -3.07310 0.06796 -0.00707 3.13174 0.00483 -3.13620 0.00161 -3.13714 -3.10250 0.04622 -0.00060 -3.13506 3.10257 -0.04950 0.00039 3.13150 3.10405 -0.03968 0.00014 3.13959 -3.10196 0.04329 0.00257 -3.13537 0.00020 -3.13806 3.13479 -0.00347 -0.00247 3.13839 3.14121 -0.00111 0.00022 3.13612 -3.13113 0.00477 -0.00279 3.13802 3.13522 -0.00715 -3.13918 0.00045 -0.00085 3.13877 -3.14081 0.00227 0.00151 -3.13861 3.13898 -0.00065 0.00297 -3.13666 -3.13980 0.00032 0.00256 -3.14051 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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-0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00004 -0.00000 -0.00000 0.00023 0.00023 0.00024 0.00023 0.00023 0.00023 -0.00009 -0.00008 -0.00010 -0.00009 -0.00007 -0.00006 -0.00081 -0.00085 -0.00087 -0.00081 -0.00085 -0.00086 -0.00082 -0.00086 -0.00088 -0.00003 0.00001 -0.00000 -0.00004 -0.00005 -0.00005 -0.00010 -0.00010 -0.00001 -0.00000 0.00004 0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00003 0.00004 0.00002 0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00003 0.00004 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00003 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00002 -0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00003 0.00002 -0.00000 -0.00000 0.00006 -0.00007 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00003 -0.00001 0.00003 -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 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00004 -0.00000 -0.00000 0.00023 0.00023 0.00024 0.00023 0.00023 0.00023 -0.00009 -0.00008 -0.00010 -0.00009 -0.00007 -0.00006 -0.00081 -0.00085 -0.00087 -0.00081 -0.00085 -0.00086 -0.00082 -0.00086 -0.00088 -0.00003 0.00001 -0.00000 -0.00004 -0.00005 -0.00005 -0.00010 -0.00010 -0.00001 -0.00000 0.00004 0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00003 0.00004 0.00002 0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00003 0.00004 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00003 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00002 -0.00000 0.00002 3.62591 3.56237 3.55710 3.54413 2.58003 2.57878 2.56680 2.75935 2.53854 2.50339 2.51159 2.56687 2.06445 2.06546 2.65320 2.65506 2.65331 2.65813 2.06816 2.06793 2.06935 2.63632 2.04987 2.63700 2.05018 2.63332 2.05060 2.63241 2.05044 2.61517 2.04769 2.61539 2.04754 2.61740 2.04753 2.61771 2.04740 2.03862 2.04007 1.91268 1.87557 1.86285 1.91643 1.94028 1.95389 2.12248 1.91078 2.24730 1.79504 1.79502 1.98711 1.89219 1.94585 1.86934 1.89208 1.87243 2.11836 2.10623 2.05790 2.12576 2.09830 2.05851 1.94925 1.93885 1.91944 1.89170 1.88326 1.87906 2.12143 2.09752 2.06422 2.12058 2.10104 2.06156 2.12212 2.10093 2.06009 2.12158 2.09941 2.06219 2.06019 2.12644 2.09655 2.06031 2.12683 2.09604 2.05993 2.12711 2.09613 2.05976 2.12616 2.09727 1.92471 2.14340 2.21507 2.07000 2.06838 2.14480 2.06905 2.06851 2.14563 1.99917 2.12586 2.15815 1.26753 -2.93717 -0.87983 -0.81413 1.26436 -2.96149 -2.91286 -0.83438 1.22296 -2.48678 0.69560 -0.43045 2.75192 1.74137 -1.35944 -1.91497 1.18810 2.28896 -0.89116 0.12504 -3.05507 1.01823 3.13253 -1.07215 3.10324 -1.06564 1.01286 -1.02944 1.08487 -3.11982 3.07987 0.00976 -1.26928 2.92245 0.90715 1.78585 -0.30560 -2.32090 -0.00955 3.13151 -3.07306 0.06800 -0.00708 3.13174 0.00483 -3.13621 0.00162 -3.13714 -3.10250 0.04621 -0.00060 -3.13508 3.10258 -0.04953 0.00039 3.13147 3.10407 -0.03965 0.00016 3.13962 -3.10199 0.04325 0.00254 -3.13540 0.00020 -3.13809 3.13480 -0.00348 -0.00247 3.13840 3.14120 -0.00111 0.00022 3.13613 -3.13110 0.00482 -0.00279 3.13802 3.13523 -0.00715 -3.13918 0.00045 -0.00083 3.13880 -3.14080 0.00225 0.00150 -3.13864 3.13897 -0.00066 0.00295 -3.13668 -3.13981 0.00033 0.00256 -3.14049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001652 0.000261 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.176075e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 22 7 8 9 10 20 21 5 7 19 22 19 22 23 24 11 13 12 14 25 26 27 15 28 16 29 17 30 18 31 20 32 21 33 20 34 21 35 36 37 1.9188 1.8851 1.8823 1.8755 1.3653 1.3646 1.3583 1.4602 1.3433 1.3247 1.3291 1.3583 1.0925 1.093 1.404 1.405 1.4041 1.4066 1.0944 1.0943 1.0951 1.3951 1.0847 1.3954 1.0849 1.3935 1.0851 1.393 1.085 1.3839 1.0836 1.384 1.0835 1.3851 1.0835 1.3852 1.0834 1.0788 1.0796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 7 7 7 8 8 9 5 5 7 4 19 1 1 1 4 4 23 1 1 11 1 1 12 1 1 1 25 25 26 8 8 15 9 9 16 8 8 17 9 9 18 11 11 20 12 12 21 13 13 20 14 14 21 4 4 6 2 2 15 3 3 16 5 5 6 1 1 1 1 1 1 4 4 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 10 9 10 10 7 19 19 22 22 4 23 24 23 24 24 11 13 13 12 14 14 25 26 27 26 27 27 15 28 28 16 29 29 17 30 30 18 31 31 20 32 32 21 33 33 20 34 34 21 35 35 6 36 36 15 17 17 16 18 18 6 37 37 109.588 107.4626 106.7326 109.8037 111.1714 111.949 121.6087 109.48 128.7606 102.8477 102.8466 113.854 108.4127 111.4903 107.104 108.4086 107.2823 121.3694 120.682 117.9089 121.7971 120.2238 117.9438 111.6837 111.0898 109.9742 108.3874 107.901 107.6629 121.5492 120.1788 118.2708 121.5003 120.3808 118.1188 121.5886 120.3743 118.0345 121.5576 120.2873 118.1548 118.04 121.8356 120.1242 118.0474 121.8581 120.0945 118.0255 121.8737 120.0999 118.0155 121.8193 120.1651 110.2779 122.8085 126.9136 118.6026 118.5095 122.8877 118.5476 118.5172 122.9351 114.5447 121.8027 123.6524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 8 8 8 9 9 9 10 10 10 7 7 9 9 10 10 7 7 8 8 10 10 7 7 7 8 8 8 9 9 9 7 19 5 5 5 19 19 19 5 5 7 7 4 4 22 22 19 19 1 1 13 13 1 1 11 11 1 1 14 14 1 1 12 12 8 8 28 28 9 9 29 29 8 8 30 30 9 9 31 31 11 11 32 32 12 12 33 33 13 13 34 34 14 14 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 7 7 7 7 7 7 19 19 19 19 22 22 19 19 22 22 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 4 23 24 4 23 24 4 23 24 11 13 11 13 11 13 12 14 12 14 12 14 25 26 27 25 26 27 25 26 27 22 22 1 23 24 1 23 24 6 36 6 36 6 37 4 36 5 37 15 28 15 28 17 30 17 30 16 29 16 29 18 31 18 31 20 32 20 32 21 33 21 33 20 34 20 34 21 35 21 35 2 17 2 17 3 18 3 18 2 15 2 15 3 16 3 72.6251 -168.2884 -50.4116 -46.645 72.4415 -169.6817 -166.8925 -47.8061 70.0707 -142.4954 39.8414 -24.6767 157.6602 99.7601 -77.903 -109.7148 68.0779 131.1533 -51.054 7.1684 -175.0389 58.3866 179.5298 -61.3801 177.8489 -61.0079 58.0822 -58.9354 62.2078 -178.702 176.4652 0.5584 -72.7245 167.4469 51.979 102.3248 -17.5038 -132.9717 -0.5467 179.4227 -176.0754 3.8939 -0.4048 179.4358 0.2765 -179.6913 0.0925 -179.7448 -177.7603 2.6484 -0.0346 -179.6259 177.7643 -2.8362 0.0222 179.4217 177.8488 -2.2737 0.0078 179.8853 -177.7294 2.4802 0.147 -179.6434 0.0116 -179.7978 179.6105 -0.199 -0.1415 179.8163 179.9783 -0.0639 0.0125 179.6866 -179.4006 0.2735 -0.16 179.7953 179.6347 -0.4099 -179.8618 0.0256 -0.049 179.8384 -179.955 0.1298 0.0864 -179.8289 179.8501 -0.0374 0.17 -179.7175 -179.8971 0.0181 0.1467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1875.4447181931 37 37 37 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 -0.0374044751 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.030055 0.000000 6.026072 9.947605 0.000000 2.842506 7.119408 6.490322 0.000000 3.450068 6.316986 6.990198 1.358297 0.000000 4.738643 8.347594 6.248769 2.192835 2.257203 0.000000 1.918752 6.930367 6.810998 1.460186 2.460922 3.615424 0.000000 1.885121 4.145656 6.913592 3.659050 3.549083 5.387201 3.108145 0.000000 1.882336 6.918998 4.144566 3.341458 3.986904 4.496585 3.064708 3.082414 0.000000 1.875464 6.896510 6.966415 4.356501 5.141748 6.360149 3.044840 3.102384 3.114424 0.000000 2.877585 3.627506 6.590352 4.656850 4.388680 6.038834 4.331969 1.404019 3.361831 4.006560 0.000000 2.880938 8.026394 3.626928 4.480228 5.298133 5.502487 4.058897 4.241301 1.404073 3.372571 4.404479 0.000000 2.868917 3.626031 8.245477 4.008961 3.663838 5.808561 3.450459 1.404992 4.364785 3.793059 2.406642 5.544732 0.000000 2.861361 6.863164 3.625050 3.320493 3.631145 3.832265 3.631932 3.512810 1.406620 4.421447 3.517289 2.408524 4.733136 0.000000 4.187282 2.363940 7.663698 5.699490 5.167147 6.955958 5.470721 2.442796 4.731408 5.199703 1.395083 5.759905 2.792097 4.715029 0.000000 4.188692 8.939190 2.362796 5.362731 6.120533 5.908897 5.211890 5.396197 2.442569 4.755818 5.334582 1.395438 6.743189 2.792842 6.608414 0.000000 4.180174 2.363813 9.139599 5.176940 4.560201 6.754148 4.794285 2.442733 5.496066 5.034089 2.792621 6.680330 1.393496 5.688587 2.432114 7.800528 0.000000 4.173561 7.900492 2.363480 4.426612 4.733079 4.375139 4.880601 4.837903 2.443363 5.555174 4.621896 2.794127 6.085229 1.393011 5.711633 2.432902 6.960346 0.000000 3.798736 8.264125 6.023068 1.343334 2.206008 1.329076 2.528394 4.814221 3.712895 5.240114 5.647813 4.633310 5.307792 3.451527 6.731952 5.225721 6.445345 4.198896 0.000000 4.664840 1.365288 8.849433 5.883764 5.208578 7.246717 5.621765 2.780370 5.607119 5.591541 2.382552 6.732823 2.382017 5.644717 1.383892 7.706028 1.385069 6.765988 7.046663 0.000000 4.661551 8.851266 1.364627 5.304311 5.849217 5.390004 5.514823 5.603182 2.779939 5.652609 5.390871 2.383046 6.934146 2.381615 6.555441 1.384005 7.885577 1.385230 5.007600 7.686867 0.000000 4.498271 7.187738 6.816689 2.097647 1.324737 1.358330 3.502621 4.678391 4.577797 6.241127 5.302094 5.805817 4.901159 3.881003 6.031121 6.372471 5.677549 4.663881 2.101024 6.170919 5.854263 0.000000 2.489833 7.963539 6.815330 2.064929 3.317132 3.918543 1.092462 4.027351 3.343195 3.108150 5.212490 4.011385 4.438921 4.067472 6.427032 5.116882 5.809256 5.158477 2.641747 6.639572 5.571350 4.146151 0.000000 2.532355 6.700854 7.876650 2.082010 2.696726 4.211934 1.092993 3.255117 4.021092 3.345063 4.612992 5.031550 3.137080 4.583067 5.576667 6.244924 4.419328 5.883138 3.264492 5.460274 6.568329 3.875796 1.759990 0.000000 2.496375 7.966200 6.860057 4.538489 5.543755 6.434166 3.236239 4.057445 3.339281 1.094422 4.958184 3.273646 4.764274 4.700166 6.214335 4.578491 6.057822 5.695049 5.207616 6.646795 5.607396 6.536485 2.916804 3.654755 0.000000 2.488338 6.799785 6.926140 5.228815 5.909844 7.143734 4.016543 3.331003 3.356469 1.094298 3.894657 3.389350 4.151397 4.671626 5.019040 4.690631 5.221790 5.695169 6.087750 5.554928 5.665073 6.985715 4.140836 4.345476 1.775051 0.000000 2.473785 6.747102 8.019017 4.647672 5.336532 6.783655 3.236493 3.289886 4.052288 1.095056 4.358060 4.449359 3.565333 5.266291 5.376981 5.838619 4.749045 6.487336 5.673779 5.503904 6.689179 6.542574 3.362159 3.166564 1.770212 1.767431 0.000000 3.007190 4.494407 5.668872 4.903815 4.791525 6.102245 4.637179 2.163141 2.876544 4.102542 1.084748 3.734446 3.397869 2.979955 2.134587 4.495562 3.877193 3.886118 5.702297 3.359915 4.526329 5.549182 5.388690 5.132255 4.930375 3.851543 4.691106 0.000000 3.018894 8.350863 4.492211 4.965071 5.891114 6.242219 4.244822 4.505140 2.165466 2.855220 4.797995 1.084909 5.725836 3.401199 6.149488 2.133378 6.904197 3.878822 5.225890 7.046372 3.359464 6.539434 4.046671 5.114334 2.568556 2.770261 3.941606 4.222092 0.000000 2.995628 4.490819 8.725303 3.741350 3.535559 5.687316 3.038533 2.166408 4.708784 3.726005 3.399322 5.856024 1.085129 5.182119 3.876967 7.120960 2.130901 6.570451 5.084250 3.358384 7.387243 4.843065 3.960993 2.422538 4.579618 4.309482 3.285118 4.310308 5.945692 0.000000 2.982660 6.217676 4.491195 2.907506 2.836631 3.326073 3.483258 3.185998 2.166883 4.771806 3.224884 3.400317 4.220393 1.085044 4.262688 3.877686 5.065037 2.131712 3.196028 5.047982 3.358842 3.062855 4.145931 4.292358 5.191677 5.114339 5.451857 2.953502 4.313010 4.690229 0.000000 5.048709 2.594531 7.726953 6.571013 6.009790 7.643003 6.423027 3.432042 5.300459 6.026683 2.171454 6.213047 3.875461 5.154150 1.083589 6.892423 3.404810 5.946672 7.506351 2.143482 6.745889 6.741662 7.353079 6.605720 7.015604 5.715155 6.287557 2.480683 6.653068 4.960147 4.760115 0.000000 5.052630 9.847293 2.592645 6.320035 7.152448 6.853184 6.078969 6.322467 3.432028 5.314409 6.244529 2.171942 7.668793 3.876103 7.501979 1.083510 8.734254 3.405143 6.126929 8.625328 2.143205 7.398472 5.857215 7.098868 4.996578 5.147868 6.406250 5.372614 2.478922 8.024424 4.960773 7.738347 0.000000 5.038804 2.593420 10.167596 5.758880 5.070642 7.316481 5.387802 3.432208 6.470755 5.774839 3.875890 7.666442 2.170340 6.663336 3.404373 8.818275 1.083505 7.951475 7.048956 2.144215 8.907043 6.176259 6.384286 4.823227 6.771305 6.027810 5.324373 4.960304 7.850150 2.475945 5.986068 4.283175 9.753273 0.000000 5.029974 8.136061 2.594454 4.877061 4.962351 4.378023 5.572001 5.469635 3.432673 6.538332 5.149142 3.877343 6.629442 2.169281 6.070153 3.405377 7.379596 1.083435 4.524710 7.103519 2.144991 4.638416 5.919003 6.530444 6.719543 6.698693 7.423709 4.459449 4.961869 7.149367 2.476498 6.207266 4.283726 8.338927 0.000000 4.077181 9.111661 5.825702 2.130434 3.232994 2.156972 2.852314 5.413622 3.818480 5.243646 6.264553 4.437945 6.007487 3.766171 7.453528 4.945899 7.235423 4.343602 1.078789 7.845372 4.875342 3.158527 2.535598 3.676570 4.988020 6.101928 5.750523 6.209601 4.932826 5.737732 3.805809 8.217782 5.719843 7.866776 4.778563 0.000000 5.352777 7.135244 7.352832 3.137911 2.104215 2.153074 4.488802 5.231966 5.397903 7.143075 5.689510 6.657478 5.343977 4.538951 6.207536 7.145016 5.888787 5.202931 3.144431 6.275807 6.485505 1.079558 5.197197 4.756338 7.517081 7.832426 7.413033 5.976351 7.446993 5.372904 3.603603 6.830069 8.188316 6.312071 4.980513 4.173570 0.000000 C16H15F2N3Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2736063999998 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37SiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3290504 0.1794512 0.1543783 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= 582 RedAO= T EigKep= 1.02D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 7.44D-07 NBFU= 581 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= 599 599 599 599 599 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.53209827965 -1272.53209828 1 1.268054818997e+03 -6.736590188004e+03 2.320596882275e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774127735 LenY= 3773762315 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11426 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 4.09D-14 1.00D-09 XBig12= 2.74D+02 5.95D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 4.09D-14 1.00D-09 XBig12= 5.90D+01 1.13D+00. 111 vectors produced by pass 2 Test12= 4.09D-14 1.00D-09 XBig12= 4.79D-01 4.72D-02. 111 vectors produced by pass 3 Test12= 4.09D-14 1.00D-09 XBig12= 2.28D-03 2.99D-03. 111 vectors produced by pass 4 Test12= 4.09D-14 1.00D-09 XBig12= 5.04D-06 1.33D-04. 105 vectors produced by pass 5 Test12= 4.09D-14 1.00D-09 XBig12= 7.98D-09 5.32D-06. 41 vectors produced by pass 6 Test12= 4.09D-14 1.00D-09 XBig12= 1.18D-11 2.35D-07. 3 vectors produced by pass 7 Test12= 4.09D-14 1.00D-09 XBig12= 1.76D-14 9.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 704 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 305.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 346.977 23.473 262.556 -4.125 -0.159 307.729 388.188 29.788 294.216 -5.360 3.711 357.019 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT84461.500S Thu Jul 29 17:40:59 2021 -6.44982288e-02 -3.98729183e-01 2.49709729e+00 3.46977275e+02 2.34726337e+01 2.62556191e+02 -4.12503178e+00 -1.58557981e-01 3.07729494e+02 -3.3635 0.0010 0.0012 0.0017 6.2727 10.0854 22.1609 27.3064 37.1472 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2227 27.0281 36.9793 44.5075 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0.000000275 0.000004812 -0.000000942 0.000000449 0.000004632 -0.000007467 -0.000002858 0.000006155 -0.000001123 -0.000008481 -0.000002845 0.000002615 -0.000001463 -0.000000150 0.000006088 0.000002480 0.000002940 0.000000913 0.000002056 -0.000005115 0.000001519 -0.000001592 0.000000369 0.000000870 0.000001548 0.000001328 -0.000002730 -0.000000002 0.000000482 -0.000002566 0.000001211 -0.000004971 0.000001300 -0.000001888 0.000000845 -0.000000193 0.000002494 -0.000004225 0.000000119 0.000002359 0.000000309 -0.000001718 -0.000000301 0.000002536 -0.000004270 0.000002254 -0.000003413 0.000003383 0.000000153 0.000003090 -0.000003267 0.000004125 -0.000001385 0.000004350 -0.000000818 0.000003304 0.000002697 -0.000000934 0.000003017 0.000003955 -0.000002343 0.000000184 0.000001839 -0.000004451 -0.000002180 0.000004710 -0.000005784 -0.000000594 0.000000405 0.000000697 -0.000003324 0.000002617 -0.000002419 0.000000520 0.000000094 0.000001237 -0.000002754 -0.000001431 0.000002523 0.000000725 -0.000000432 0.000001826 -0.000005684 0.000001865 -0.000001889 0.000000738 -0.000000543 0.000000199 -0.000003690 -0.000003033 0.000001338 0.000001508 0.000000021 0.000000008 0.000006341 -0.000004246 0.000003365 0.000002948 300.2736063999998 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37SiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 29-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H15F2N3Si)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2736063999998 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37SiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/octanol/CONF55/op #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 flusilazole CONF55 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 28 19 19 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.2500000 6.7500000 6.7500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 604 A 582 A 582 926 604 82 82 1875.4447181931 37 37 37 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 -0.0374044751 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.030055 0.000000 6.026072 9.947605 0.000000 2.842506 7.119408 6.490322 0.000000 3.450068 6.316986 6.990198 1.358297 0.000000 4.738643 8.347594 6.248769 2.192835 2.257203 0.000000 1.918752 6.930367 6.810998 1.460186 2.460922 3.615424 0.000000 1.885121 4.145656 6.913592 3.659050 3.549083 5.387201 3.108145 0.000000 1.882336 6.918998 4.144566 3.341458 3.986904 4.496585 3.064708 3.082414 0.000000 1.875464 6.896510 6.966415 4.356501 5.141748 6.360149 3.044840 3.102384 3.114424 0.000000 2.877585 3.627506 6.590352 4.656850 4.388680 6.038834 4.331969 1.404019 3.361831 4.006560 0.000000 2.880938 8.026394 3.626928 4.480228 5.298133 5.502487 4.058897 4.241301 1.404073 3.372571 4.404479 0.000000 2.868917 3.626031 8.245477 4.008961 3.663838 5.808561 3.450459 1.404992 4.364785 3.793059 2.406642 5.544732 0.000000 2.861361 6.863164 3.625050 3.320493 3.631145 3.832265 3.631932 3.512810 1.406620 4.421447 3.517289 2.408524 4.733136 0.000000 4.187282 2.363940 7.663698 5.699490 5.167147 6.955958 5.470721 2.442796 4.731408 5.199703 1.395083 5.759905 2.792097 4.715029 0.000000 4.188692 8.939190 2.362796 5.362731 6.120533 5.908897 5.211890 5.396197 2.442569 4.755818 5.334582 1.395438 6.743189 2.792842 6.608414 0.000000 4.180174 2.363813 9.139599 5.176940 4.560201 6.754148 4.794285 2.442733 5.496066 5.034089 2.792621 6.680330 1.393496 5.688587 2.432114 7.800528 0.000000 4.173561 7.900492 2.363480 4.426612 4.733079 4.375139 4.880601 4.837903 2.443363 5.555174 4.621896 2.794127 6.085229 1.393011 5.711633 2.432902 6.960346 0.000000 3.798736 8.264125 6.023068 1.343334 2.206008 1.329076 2.528394 4.814221 3.712895 5.240114 5.647813 4.633310 5.307792 3.451527 6.731952 5.225721 6.445345 4.198896 0.000000 4.664840 1.365288 8.849433 5.883764 5.208578 7.246717 5.621765 2.780370 5.607119 5.591541 2.382552 6.732823 2.382017 5.644717 1.383892 7.706028 1.385069 6.765988 7.046663 0.000000 4.661551 8.851266 1.364627 5.304311 5.849217 5.390004 5.514823 5.603182 2.779939 5.652609 5.390871 2.383046 6.934146 2.381615 6.555441 1.384005 7.885577 1.385230 5.007600 7.686867 0.000000 4.498271 7.187738 6.816689 2.097647 1.324737 1.358330 3.502621 4.678391 4.577797 6.241127 5.302094 5.805817 4.901159 3.881003 6.031121 6.372471 5.677549 4.663881 2.101024 6.170919 5.854263 0.000000 2.489833 7.963539 6.815330 2.064929 3.317132 3.918543 1.092462 4.027351 3.343195 3.108150 5.212490 4.011385 4.438921 4.067472 6.427032 5.116882 5.809256 5.158477 2.641747 6.639572 5.571350 4.146151 0.000000 2.532355 6.700854 7.876650 2.082010 2.696726 4.211934 1.092993 3.255117 4.021092 3.345063 4.612992 5.031550 3.137080 4.583067 5.576667 6.244924 4.419328 5.883138 3.264492 5.460274 6.568329 3.875796 1.759990 0.000000 2.496375 7.966200 6.860057 4.538489 5.543755 6.434166 3.236239 4.057445 3.339281 1.094422 4.958184 3.273646 4.764274 4.700166 6.214335 4.578491 6.057822 5.695049 5.207616 6.646795 5.607396 6.536485 2.916804 3.654755 0.000000 2.488338 6.799785 6.926140 5.228815 5.909844 7.143734 4.016543 3.331003 3.356469 1.094298 3.894657 3.389350 4.151397 4.671626 5.019040 4.690631 5.221790 5.695169 6.087750 5.554928 5.665073 6.985715 4.140836 4.345476 1.775051 0.000000 2.473785 6.747102 8.019017 4.647672 5.336532 6.783655 3.236493 3.289886 4.052288 1.095056 4.358060 4.449359 3.565333 5.266291 5.376981 5.838619 4.749045 6.487336 5.673779 5.503904 6.689179 6.542574 3.362159 3.166564 1.770212 1.767431 0.000000 3.007190 4.494407 5.668872 4.903815 4.791525 6.102245 4.637179 2.163141 2.876544 4.102542 1.084748 3.734446 3.397869 2.979955 2.134587 4.495562 3.877193 3.886118 5.702297 3.359915 4.526329 5.549182 5.388690 5.132255 4.930375 3.851543 4.691106 0.000000 3.018894 8.350863 4.492211 4.965071 5.891114 6.242219 4.244822 4.505140 2.165466 2.855220 4.797995 1.084909 5.725836 3.401199 6.149488 2.133378 6.904197 3.878822 5.225890 7.046372 3.359464 6.539434 4.046671 5.114334 2.568556 2.770261 3.941606 4.222092 0.000000 2.995628 4.490819 8.725303 3.741350 3.535559 5.687316 3.038533 2.166408 4.708784 3.726005 3.399322 5.856024 1.085129 5.182119 3.876967 7.120960 2.130901 6.570451 5.084250 3.358384 7.387243 4.843065 3.960993 2.422538 4.579618 4.309482 3.285118 4.310308 5.945692 0.000000 2.982660 6.217676 4.491195 2.907506 2.836631 3.326073 3.483258 3.185998 2.166883 4.771806 3.224884 3.400317 4.220393 1.085044 4.262688 3.877686 5.065037 2.131712 3.196028 5.047982 3.358842 3.062855 4.145931 4.292358 5.191677 5.114339 5.451857 2.953502 4.313010 4.690229 0.000000 5.048709 2.594531 7.726953 6.571013 6.009790 7.643003 6.423027 3.432042 5.300459 6.026683 2.171454 6.213047 3.875461 5.154150 1.083589 6.892423 3.404810 5.946672 7.506351 2.143482 6.745889 6.741662 7.353079 6.605720 7.015604 5.715155 6.287557 2.480683 6.653068 4.960147 4.760115 0.000000 5.052630 9.847293 2.592645 6.320035 7.152448 6.853184 6.078969 6.322467 3.432028 5.314409 6.244529 2.171942 7.668793 3.876103 7.501979 1.083510 8.734254 3.405143 6.126929 8.625328 2.143205 7.398472 5.857215 7.098868 4.996578 5.147868 6.406250 5.372614 2.478922 8.024424 4.960773 7.738347 0.000000 5.038804 2.593420 10.167596 5.758880 5.070642 7.316481 5.387802 3.432208 6.470755 5.774839 3.875890 7.666442 2.170340 6.663336 3.404373 8.818275 1.083505 7.951475 7.048956 2.144215 8.907043 6.176259 6.384286 4.823227 6.771305 6.027810 5.324373 4.960304 7.850150 2.475945 5.986068 4.283175 9.753273 0.000000 5.029974 8.136061 2.594454 4.877061 4.962351 4.378023 5.572001 5.469635 3.432673 6.538332 5.149142 3.877343 6.629442 2.169281 6.070153 3.405377 7.379596 1.083435 4.524710 7.103519 2.144991 4.638416 5.919003 6.530444 6.719543 6.698693 7.423709 4.459449 4.961869 7.149367 2.476498 6.207266 4.283726 8.338927 0.000000 4.077181 9.111661 5.825702 2.130434 3.232994 2.156972 2.852314 5.413622 3.818480 5.243646 6.264553 4.437945 6.007487 3.766171 7.453528 4.945899 7.235423 4.343602 1.078789 7.845372 4.875342 3.158527 2.535598 3.676570 4.988020 6.101928 5.750523 6.209601 4.932826 5.737732 3.805809 8.217782 5.719843 7.866776 4.778563 0.000000 5.352777 7.135244 7.352832 3.137911 2.104215 2.153074 4.488802 5.231966 5.397903 7.143075 5.689510 6.657478 5.343977 4.538951 6.207536 7.145016 5.888787 5.202931 3.144431 6.275807 6.485505 1.079558 5.197197 4.756338 7.517081 7.832426 7.413033 5.976351 7.446993 5.372904 3.603603 6.830069 8.188316 6.312071 4.980513 4.173570 0.000000 C16H15F2N3Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2736063999998 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37SiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3290504 0.1794512 0.1543783 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= 582 RedAO= T EigKep= 1.02D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 7.44D-07 NBFU= 581 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= 599 599 599 599 599 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.53209827975 -1272.53209828 1 1.268054819292e+03 -6.736590186191e+03 2.320596880167e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774127735 LenY= 3773762315 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. PT758.600S Thu Jul 29 17:41:50 2021 GINC-BELVIS28 PAULAPLA 29-Jul-2021 0 Wavefunction flusilazole CONF55 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1272.5320983 RMSD=5.934e-09 Dipole=0.1278145,0.341121,2.5031846 Quadrupole=-13.5644369,3.8591873,9.7052497,1.6526496,-4.9825703,6.8731427 PG=C01 [X(C16H15F2N3Si1)] 0 0.2578003536 0.4162919335 1.4257484826 0 5.3330208209 -0.7461668336 -1.6160254546 0 -4.2272152765 -3.1909611491 -0.359160264 0 -0.912562187 2.3881351338 -0.254110044 0 -0.144353541 2.3913868039 -1.3742952555 0 -2.3284770884 2.5540138355 -1.9203021003 0 -0.3301456509 2.2083103154 1.0727648756 0 1.822891517 0.0584845029 0.4377486696 0 -1.1188808842 -0.7470825795 0.8830729848 0 0.5812566721 0.3075274414 3.2699046099 0 2.0517795233 -1.2014909613 -0.1378727913 0 -1.8890302831 -1.4657841641 1.8113831141 0 2.8213475663 1.0369118868 0.2971476092 0 -1.4342423459 -0.88326567 -0.4809583356 0 3.2292051736 -1.4845462515 -0.830552658 0 -2.9369986506 -2.292574115 1.4046562111 0 4.005671442 0.777779868 -0.3899175275 0 -2.4778015015 -1.7002414613 -0.9099264782 0 -2.2077571834 2.4784012449 -0.5988815436 0 4.1776444287 -0.4825200469 -0.9380820445 0 -3.2039896018 -2.3860316439 0.049868161 0 -1.0394858816 2.4977923066 -2.3450397361 0 -1.1025101077 2.4677225678 1.8005232457 0 0.483871894 2.9277552136 1.1927991467 0 -0.312807514 0.5508755953 3.8523060833 0 0.9149659651 -0.6955552628 3.5526601942 0 1.3698902756 1.0123246814 3.5535673161 0 1.3030246581 -1.9821797566 -0.0568266056 0 -1.6789578183 -1.3913854609 2.8731563783 0 2.6821901633 2.0273194141 0.7181389675 0 -0.8600656648 -0.3497403931 -1.2312861085 0 3.4092961061 -2.4542435094 -1.279350896 0 -3.5331173284 -2.852028237 2.1157457792 0 4.7765336211 1.5303857204 -0.5054151793 0 -2.7264532325 -1.8057103628 -1.9591551165 0 -3.0065613217 2.4847138978 0.1261410129 0 -0.7497312717 2.5379400929 -3.3842109588 Gaussian 16 29-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H15F2N3Si)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2736063999998 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37SiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/octanol/CONF55/op #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 flusilazole CONF55 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 28 19 19 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.2500000 6.7500000 6.7500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 604 A 582 A 582 926 604 82 82 1875.4447181931 37 37 37 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 -0.0374044751 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.030055 0.000000 6.026072 9.947605 0.000000 2.842506 7.119408 6.490322 0.000000 3.450068 6.316986 6.990198 1.358297 0.000000 4.738643 8.347594 6.248769 2.192835 2.257203 0.000000 1.918752 6.930367 6.810998 1.460186 2.460922 3.615424 0.000000 1.885121 4.145656 6.913592 3.659050 3.549083 5.387201 3.108145 0.000000 1.882336 6.918998 4.144566 3.341458 3.986904 4.496585 3.064708 3.082414 0.000000 1.875464 6.896510 6.966415 4.356501 5.141748 6.360149 3.044840 3.102384 3.114424 0.000000 2.877585 3.627506 6.590352 4.656850 4.388680 6.038834 4.331969 1.404019 3.361831 4.006560 0.000000 2.880938 8.026394 3.626928 4.480228 5.298133 5.502487 4.058897 4.241301 1.404073 3.372571 4.404479 0.000000 2.868917 3.626031 8.245477 4.008961 3.663838 5.808561 3.450459 1.404992 4.364785 3.793059 2.406642 5.544732 0.000000 2.861361 6.863164 3.625050 3.320493 3.631145 3.832265 3.631932 3.512810 1.406620 4.421447 3.517289 2.408524 4.733136 0.000000 4.187282 2.363940 7.663698 5.699490 5.167147 6.955958 5.470721 2.442796 4.731408 5.199703 1.395083 5.759905 2.792097 4.715029 0.000000 4.188692 8.939190 2.362796 5.362731 6.120533 5.908897 5.211890 5.396197 2.442569 4.755818 5.334582 1.395438 6.743189 2.792842 6.608414 0.000000 4.180174 2.363813 9.139599 5.176940 4.560201 6.754148 4.794285 2.442733 5.496066 5.034089 2.792621 6.680330 1.393496 5.688587 2.432114 7.800528 0.000000 4.173561 7.900492 2.363480 4.426612 4.733079 4.375139 4.880601 4.837903 2.443363 5.555174 4.621896 2.794127 6.085229 1.393011 5.711633 2.432902 6.960346 0.000000 3.798736 8.264125 6.023068 1.343334 2.206008 1.329076 2.528394 4.814221 3.712895 5.240114 5.647813 4.633310 5.307792 3.451527 6.731952 5.225721 6.445345 4.198896 0.000000 4.664840 1.365288 8.849433 5.883764 5.208578 7.246717 5.621765 2.780370 5.607119 5.591541 2.382552 6.732823 2.382017 5.644717 1.383892 7.706028 1.385069 6.765988 7.046663 0.000000 4.661551 8.851266 1.364627 5.304311 5.849217 5.390004 5.514823 5.603182 2.779939 5.652609 5.390871 2.383046 6.934146 2.381615 6.555441 1.384005 7.885577 1.385230 5.007600 7.686867 0.000000 4.498271 7.187738 6.816689 2.097647 1.324737 1.358330 3.502621 4.678391 4.577797 6.241127 5.302094 5.805817 4.901159 3.881003 6.031121 6.372471 5.677549 4.663881 2.101024 6.170919 5.854263 0.000000 2.489833 7.963539 6.815330 2.064929 3.317132 3.918543 1.092462 4.027351 3.343195 3.108150 5.212490 4.011385 4.438921 4.067472 6.427032 5.116882 5.809256 5.158477 2.641747 6.639572 5.571350 4.146151 0.000000 2.532355 6.700854 7.876650 2.082010 2.696726 4.211934 1.092993 3.255117 4.021092 3.345063 4.612992 5.031550 3.137080 4.583067 5.576667 6.244924 4.419328 5.883138 3.264492 5.460274 6.568329 3.875796 1.759990 0.000000 2.496375 7.966200 6.860057 4.538489 5.543755 6.434166 3.236239 4.057445 3.339281 1.094422 4.958184 3.273646 4.764274 4.700166 6.214335 4.578491 6.057822 5.695049 5.207616 6.646795 5.607396 6.536485 2.916804 3.654755 0.000000 2.488338 6.799785 6.926140 5.228815 5.909844 7.143734 4.016543 3.331003 3.356469 1.094298 3.894657 3.389350 4.151397 4.671626 5.019040 4.690631 5.221790 5.695169 6.087750 5.554928 5.665073 6.985715 4.140836 4.345476 1.775051 0.000000 2.473785 6.747102 8.019017 4.647672 5.336532 6.783655 3.236493 3.289886 4.052288 1.095056 4.358060 4.449359 3.565333 5.266291 5.376981 5.838619 4.749045 6.487336 5.673779 5.503904 6.689179 6.542574 3.362159 3.166564 1.770212 1.767431 0.000000 3.007190 4.494407 5.668872 4.903815 4.791525 6.102245 4.637179 2.163141 2.876544 4.102542 1.084748 3.734446 3.397869 2.979955 2.134587 4.495562 3.877193 3.886118 5.702297 3.359915 4.526329 5.549182 5.388690 5.132255 4.930375 3.851543 4.691106 0.000000 3.018894 8.350863 4.492211 4.965071 5.891114 6.242219 4.244822 4.505140 2.165466 2.855220 4.797995 1.084909 5.725836 3.401199 6.149488 2.133378 6.904197 3.878822 5.225890 7.046372 3.359464 6.539434 4.046671 5.114334 2.568556 2.770261 3.941606 4.222092 0.000000 2.995628 4.490819 8.725303 3.741350 3.535559 5.687316 3.038533 2.166408 4.708784 3.726005 3.399322 5.856024 1.085129 5.182119 3.876967 7.120960 2.130901 6.570451 5.084250 3.358384 7.387243 4.843065 3.960993 2.422538 4.579618 4.309482 3.285118 4.310308 5.945692 0.000000 2.982660 6.217676 4.491195 2.907506 2.836631 3.326073 3.483258 3.185998 2.166883 4.771806 3.224884 3.400317 4.220393 1.085044 4.262688 3.877686 5.065037 2.131712 3.196028 5.047982 3.358842 3.062855 4.145931 4.292358 5.191677 5.114339 5.451857 2.953502 4.313010 4.690229 0.000000 5.048709 2.594531 7.726953 6.571013 6.009790 7.643003 6.423027 3.432042 5.300459 6.026683 2.171454 6.213047 3.875461 5.154150 1.083589 6.892423 3.404810 5.946672 7.506351 2.143482 6.745889 6.741662 7.353079 6.605720 7.015604 5.715155 6.287557 2.480683 6.653068 4.960147 4.760115 0.000000 5.052630 9.847293 2.592645 6.320035 7.152448 6.853184 6.078969 6.322467 3.432028 5.314409 6.244529 2.171942 7.668793 3.876103 7.501979 1.083510 8.734254 3.405143 6.126929 8.625328 2.143205 7.398472 5.857215 7.098868 4.996578 5.147868 6.406250 5.372614 2.478922 8.024424 4.960773 7.738347 0.000000 5.038804 2.593420 10.167596 5.758880 5.070642 7.316481 5.387802 3.432208 6.470755 5.774839 3.875890 7.666442 2.170340 6.663336 3.404373 8.818275 1.083505 7.951475 7.048956 2.144215 8.907043 6.176259 6.384286 4.823227 6.771305 6.027810 5.324373 4.960304 7.850150 2.475945 5.986068 4.283175 9.753273 0.000000 5.029974 8.136061 2.594454 4.877061 4.962351 4.378023 5.572001 5.469635 3.432673 6.538332 5.149142 3.877343 6.629442 2.169281 6.070153 3.405377 7.379596 1.083435 4.524710 7.103519 2.144991 4.638416 5.919003 6.530444 6.719543 6.698693 7.423709 4.459449 4.961869 7.149367 2.476498 6.207266 4.283726 8.338927 0.000000 4.077181 9.111661 5.825702 2.130434 3.232994 2.156972 2.852314 5.413622 3.818480 5.243646 6.264553 4.437945 6.007487 3.766171 7.453528 4.945899 7.235423 4.343602 1.078789 7.845372 4.875342 3.158527 2.535598 3.676570 4.988020 6.101928 5.750523 6.209601 4.932826 5.737732 3.805809 8.217782 5.719843 7.866776 4.778563 0.000000 5.352777 7.135244 7.352832 3.137911 2.104215 2.153074 4.488802 5.231966 5.397903 7.143075 5.689510 6.657478 5.343977 4.538951 6.207536 7.145016 5.888787 5.202931 3.144431 6.275807 6.485505 1.079558 5.197197 4.756338 7.517081 7.832426 7.413033 5.976351 7.446993 5.372904 3.603603 6.830069 8.188316 6.312071 4.980513 4.173570 0.000000 C16H15F2N3Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2736063999998 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37SiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3290504 0.1794512 0.1543783 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= 582 RedAO= T EigKep= 1.02D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 7.44D-07 NBFU= 581 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= 599 599 599 599 599 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.53209827975 -1272.53209828 1 1.268054819292e+03 -6.736590186191e+03 2.320596880167e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774127735 LenY= 3773762315 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 5.1448 240.99 0.0029 0.000 78 83 -0.10116 78 84 0.10380 79 84 0.22365 79 85 0.18446 80 85 -0.17186 81 86 0.16197 82 83 0.53032 82 86 0.17375 -1272.34302984 2 Singlet-A 5.2139 237.80 0.0031 0.000 78 83 0.15543 78 85 0.18260 79 85 0.12424 80 83 0.19691 80 84 -0.20359 80 85 0.11925 81 83 0.35702 81 84 0.22437 81 85 -0.11033 82 84 -0.17823 82 86 0.25582 3 Singlet-A 5.4732 226.53 0.0256 0.000 78 83 -0.11526 79 85 0.11567 81 86 0.12549 82 83 -0.34508 82 84 0.36185 82 85 -0.34818 82 86 0.23919 4 Singlet-A 5.5390 223.84 0.0713 0.000 79 83 -0.12911 81 83 0.10647 81 85 -0.15476 81 86 -0.10053 82 84 0.49855 82 85 0.38653 5 Singlet-A 5.6037 221.26 0.0197 0.000 78 83 -0.11247 79 84 0.11293 80 83 0.11031 80 85 -0.12928 81 83 -0.17880 81 84 -0.22254 81 86 0.15158 82 83 -0.20502 82 84 -0.16994 82 85 0.39037 82 86 0.32827 6 Singlet-A 5.6613 219.00 0.0319 0.000 78 83 -0.15543 79 83 0.10406 81 83 0.47558 81 84 -0.31877 81 86 0.19312 82 83 -0.10436 82 86 -0.23435 7 Singlet-A 5.7433 215.88 0.0149 0.000 78 83 -0.18280 80 83 0.37653 80 85 -0.11025 81 84 0.37561 81 85 0.17427 81 86 0.22434 82 86 -0.24425 8 Singlet-A 5.7894 214.16 0.0405 0.000 79 83 0.34864 80 83 0.37242 80 84 0.10638 81 84 -0.17554 81 85 -0.33656 81 86 -0.17623 9 Singlet-A 5.8295 212.68 0.0427 0.000 78 83 -0.21017 79 83 0.11146 79 84 -0.16901 80 83 0.13482 80 84 -0.29115 80 85 0.10750 81 85 0.42910 81 86 -0.27300 10 Singlet-A 5.8958 210.29 0.0627 0.000 78 83 -0.15321 78 84 -0.10495 79 83 -0.35390 79 84 0.16307 80 83 0.11844 80 84 0.31509 80 85 0.37020 81 84 -0.11795 82 87 -0.11579 PT37767.600S Thu Jul 29 18:21:18 2021 GINC-BELVIS28 PAULAPLA 29-Jul-2021 0 Electronic spectrum flusilazole CONF55 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1272.5320983 RMSD=5.732e-09 PG=C01 [X(C16H15F2N3Si1)] 0 0.2578003536 0.4162919335 1.4257484826 0 5.3330208209 -0.7461668336 -1.6160254546 0 -4.2272152765 -3.1909611491 -0.359160264 0 -0.912562187 2.3881351338 -0.254110044 0 -0.144353541 2.3913868039 -1.3742952555 0 -2.3284770884 2.5540138355 -1.9203021003 0 -0.3301456509 2.2083103154 1.0727648756 0 1.822891517 0.0584845029 0.4377486696 0 -1.1188808842 -0.7470825795 0.8830729848 0 0.5812566721 0.3075274414 3.2699046099 0 2.0517795233 -1.2014909613 -0.1378727913 0 -1.8890302831 -1.4657841641 1.8113831141 0 2.8213475663 1.0369118868 0.2971476092 0 -1.4342423459 -0.88326567 -0.4809583356 0 3.2292051736 -1.4845462515 -0.830552658 0 -2.9369986506 -2.292574115 1.4046562111 0 4.005671442 0.777779868 -0.3899175275 0 -2.4778015015 -1.7002414613 -0.9099264782 0 -2.2077571834 2.4784012449 -0.5988815436 0 4.1776444287 -0.4825200469 -0.9380820445 0 -3.2039896018 -2.3860316439 0.049868161 0 -1.0394858816 2.4977923066 -2.3450397361 0 -1.1025101077 2.4677225678 1.8005232457 0 0.483871894 2.9277552136 1.1927991467 0 -0.312807514 0.5508755953 3.8523060833 0 0.9149659651 -0.6955552628 3.5526601942 0 1.3698902756 1.0123246814 3.5535673161 0 1.3030246581 -1.9821797566 -0.0568266056 0 -1.6789578183 -1.3913854609 2.8731563783 0 2.6821901633 2.0273194141 0.7181389675 0 -0.8600656648 -0.3497403931 -1.2312861085 0 3.4092961061 -2.4542435094 -1.279350896 0 -3.5331173284 -2.852028237 2.1157457792 0 4.7765336211 1.5303857204 -0.5054151793 0 -2.7264532325 -1.8057103628 -1.9591551165 0 -3.0065613217 2.4847138978 0.1261410129 0 -0.7497312717 2.5379400929 -3.3842109588 Gaussian 16 29-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H15F2N3Si)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2736063999998 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37SiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/octanol/CONF55/op #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 flusilazole CONF55 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 28 19 19 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.2500000 6.7500000 6.7500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1133 A 1001 A 1001 1455 1133 82 82 1875.4447181931 37 37 37 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 -0.0374044751 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.030055 0.000000 6.026072 9.947605 0.000000 2.842506 7.119408 6.490322 0.000000 3.450068 6.316986 6.990198 1.358297 0.000000 4.738643 8.347594 6.248769 2.192835 2.257203 0.000000 1.918752 6.930367 6.810998 1.460186 2.460922 3.615424 0.000000 1.885121 4.145656 6.913592 3.659050 3.549083 5.387201 3.108145 0.000000 1.882336 6.918998 4.144566 3.341458 3.986904 4.496585 3.064708 3.082414 0.000000 1.875464 6.896510 6.966415 4.356501 5.141748 6.360149 3.044840 3.102384 3.114424 0.000000 2.877585 3.627506 6.590352 4.656850 4.388680 6.038834 4.331969 1.404019 3.361831 4.006560 0.000000 2.880938 8.026394 3.626928 4.480228 5.298133 5.502487 4.058897 4.241301 1.404073 3.372571 4.404479 0.000000 2.868917 3.626031 8.245477 4.008961 3.663838 5.808561 3.450459 1.404992 4.364785 3.793059 2.406642 5.544732 0.000000 2.861361 6.863164 3.625050 3.320493 3.631145 3.832265 3.631932 3.512810 1.406620 4.421447 3.517289 2.408524 4.733136 0.000000 4.187282 2.363940 7.663698 5.699490 5.167147 6.955958 5.470721 2.442796 4.731408 5.199703 1.395083 5.759905 2.792097 4.715029 0.000000 4.188692 8.939190 2.362796 5.362731 6.120533 5.908897 5.211890 5.396197 2.442569 4.755818 5.334582 1.395438 6.743189 2.792842 6.608414 0.000000 4.180174 2.363813 9.139599 5.176940 4.560201 6.754148 4.794285 2.442733 5.496066 5.034089 2.792621 6.680330 1.393496 5.688587 2.432114 7.800528 0.000000 4.173561 7.900492 2.363480 4.426612 4.733079 4.375139 4.880601 4.837903 2.443363 5.555174 4.621896 2.794127 6.085229 1.393011 5.711633 2.432902 6.960346 0.000000 3.798736 8.264125 6.023068 1.343334 2.206008 1.329076 2.528394 4.814221 3.712895 5.240114 5.647813 4.633310 5.307792 3.451527 6.731952 5.225721 6.445345 4.198896 0.000000 4.664840 1.365288 8.849433 5.883764 5.208578 7.246717 5.621765 2.780370 5.607119 5.591541 2.382552 6.732823 2.382017 5.644717 1.383892 7.706028 1.385069 6.765988 7.046663 0.000000 4.661551 8.851266 1.364627 5.304311 5.849217 5.390004 5.514823 5.603182 2.779939 5.652609 5.390871 2.383046 6.934146 2.381615 6.555441 1.384005 7.885577 1.385230 5.007600 7.686867 0.000000 4.498271 7.187738 6.816689 2.097647 1.324737 1.358330 3.502621 4.678391 4.577797 6.241127 5.302094 5.805817 4.901159 3.881003 6.031121 6.372471 5.677549 4.663881 2.101024 6.170919 5.854263 0.000000 2.489833 7.963539 6.815330 2.064929 3.317132 3.918543 1.092462 4.027351 3.343195 3.108150 5.212490 4.011385 4.438921 4.067472 6.427032 5.116882 5.809256 5.158477 2.641747 6.639572 5.571350 4.146151 0.000000 2.532355 6.700854 7.876650 2.082010 2.696726 4.211934 1.092993 3.255117 4.021092 3.345063 4.612992 5.031550 3.137080 4.583067 5.576667 6.244924 4.419328 5.883138 3.264492 5.460274 6.568329 3.875796 1.759990 0.000000 2.496375 7.966200 6.860057 4.538489 5.543755 6.434166 3.236239 4.057445 3.339281 1.094422 4.958184 3.273646 4.764274 4.700166 6.214335 4.578491 6.057822 5.695049 5.207616 6.646795 5.607396 6.536485 2.916804 3.654755 0.000000 2.488338 6.799785 6.926140 5.228815 5.909844 7.143734 4.016543 3.331003 3.356469 1.094298 3.894657 3.389350 4.151397 4.671626 5.019040 4.690631 5.221790 5.695169 6.087750 5.554928 5.665073 6.985715 4.140836 4.345476 1.775051 0.000000 2.473785 6.747102 8.019017 4.647672 5.336532 6.783655 3.236493 3.289886 4.052288 1.095056 4.358060 4.449359 3.565333 5.266291 5.376981 5.838619 4.749045 6.487336 5.673779 5.503904 6.689179 6.542574 3.362159 3.166564 1.770212 1.767431 0.000000 3.007190 4.494407 5.668872 4.903815 4.791525 6.102245 4.637179 2.163141 2.876544 4.102542 1.084748 3.734446 3.397869 2.979955 2.134587 4.495562 3.877193 3.886118 5.702297 3.359915 4.526329 5.549182 5.388690 5.132255 4.930375 3.851543 4.691106 0.000000 3.018894 8.350863 4.492211 4.965071 5.891114 6.242219 4.244822 4.505140 2.165466 2.855220 4.797995 1.084909 5.725836 3.401199 6.149488 2.133378 6.904197 3.878822 5.225890 7.046372 3.359464 6.539434 4.046671 5.114334 2.568556 2.770261 3.941606 4.222092 0.000000 2.995628 4.490819 8.725303 3.741350 3.535559 5.687316 3.038533 2.166408 4.708784 3.726005 3.399322 5.856024 1.085129 5.182119 3.876967 7.120960 2.130901 6.570451 5.084250 3.358384 7.387243 4.843065 3.960993 2.422538 4.579618 4.309482 3.285118 4.310308 5.945692 0.000000 2.982660 6.217676 4.491195 2.907506 2.836631 3.326073 3.483258 3.185998 2.166883 4.771806 3.224884 3.400317 4.220393 1.085044 4.262688 3.877686 5.065037 2.131712 3.196028 5.047982 3.358842 3.062855 4.145931 4.292358 5.191677 5.114339 5.451857 2.953502 4.313010 4.690229 0.000000 5.048709 2.594531 7.726953 6.571013 6.009790 7.643003 6.423027 3.432042 5.300459 6.026683 2.171454 6.213047 3.875461 5.154150 1.083589 6.892423 3.404810 5.946672 7.506351 2.143482 6.745889 6.741662 7.353079 6.605720 7.015604 5.715155 6.287557 2.480683 6.653068 4.960147 4.760115 0.000000 5.052630 9.847293 2.592645 6.320035 7.152448 6.853184 6.078969 6.322467 3.432028 5.314409 6.244529 2.171942 7.668793 3.876103 7.501979 1.083510 8.734254 3.405143 6.126929 8.625328 2.143205 7.398472 5.857215 7.098868 4.996578 5.147868 6.406250 5.372614 2.478922 8.024424 4.960773 7.738347 0.000000 5.038804 2.593420 10.167596 5.758880 5.070642 7.316481 5.387802 3.432208 6.470755 5.774839 3.875890 7.666442 2.170340 6.663336 3.404373 8.818275 1.083505 7.951475 7.048956 2.144215 8.907043 6.176259 6.384286 4.823227 6.771305 6.027810 5.324373 4.960304 7.850150 2.475945 5.986068 4.283175 9.753273 0.000000 5.029974 8.136061 2.594454 4.877061 4.962351 4.378023 5.572001 5.469635 3.432673 6.538332 5.149142 3.877343 6.629442 2.169281 6.070153 3.405377 7.379596 1.083435 4.524710 7.103519 2.144991 4.638416 5.919003 6.530444 6.719543 6.698693 7.423709 4.459449 4.961869 7.149367 2.476498 6.207266 4.283726 8.338927 0.000000 4.077181 9.111661 5.825702 2.130434 3.232994 2.156972 2.852314 5.413622 3.818480 5.243646 6.264553 4.437945 6.007487 3.766171 7.453528 4.945899 7.235423 4.343602 1.078789 7.845372 4.875342 3.158527 2.535598 3.676570 4.988020 6.101928 5.750523 6.209601 4.932826 5.737732 3.805809 8.217782 5.719843 7.866776 4.778563 0.000000 5.352777 7.135244 7.352832 3.137911 2.104215 2.153074 4.488802 5.231966 5.397903 7.143075 5.689510 6.657478 5.343977 4.538951 6.207536 7.145016 5.888787 5.202931 3.144431 6.275807 6.485505 1.079558 5.197197 4.756338 7.517081 7.832426 7.413033 5.976351 7.446993 5.372904 3.603603 6.830069 8.188316 6.312071 4.980513 4.173570 0.000000 C16H15F2N3Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2736063999998 AuxInfo=1/0/N:10,15,17,16,18,11,13,12,14,22,19,7,20,21,8,9,2,3,6,5,4,1/E:(2,3,4,5)(6,7,8,9)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.2,20.2/rA:37SiFFNN2N2CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;;s1s4;s1;s1;s1;s8;s9;s8;s9;s11;s12;s13;s14;s4s6;s2s15s17;s3s16s18;s5s6;s7;s7;s10;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3290504 0.1794512 0.1543783 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= 1001 RedAO= T EigKep= 1.00D-06 NBF= 1001 NBsUse= 997 1.00D-06 EigRej= 8.90D-07 NBFU= 997 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= 1113 1113 1113 1113 1113 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.53652327906 -1272.60400010122 -0.067476822153 -1272.60405940729 -0.000059306076 -1272.60433567779 -0.000276270492 -1272.60436184820 -0.000026170419 -1272.60436540089 -0.000003552688 -1272.60436588138 -0.000000480486 -1272.60436592409 -0.000000042708 -1272.60436592784 -0.000000003754 -1272.60436592787 -0.000000000030 -1272.60436592800 -0.000000000132 -1272.60436593 11 1.267705785847e+03 -6.736750209570e+03 2.321033669343e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772277851 LenY= 3770993029 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. PT32072.800S Thu Jul 29 18:54:47 2021 GINC-BELVIS28 PAULAPLA 29-Jul-2021 0 Single Point flusilazole CONF55 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1272.6043659 RMSD=5.577e-09 Dipole=0.1381041,0.2982449,2.4394065 Quadrupole=-12.7981272,3.5928444,9.2052828,1.7411585,-5.0024362,6.8724229 PG=C01 [X(C16H15F2N3Si1)] 0 0.2578003536 0.4162919335 1.4257484826 0 5.3330208209 -0.7461668336 -1.6160254546 0 -4.2272152765 -3.1909611491 -0.359160264 0 -0.912562187 2.3881351338 -0.254110044 0 -0.144353541 2.3913868039 -1.3742952555 0 -2.3284770884 2.5540138355 -1.9203021003 0 -0.3301456509 2.2083103154 1.0727648756 0 1.822891517 0.0584845029 0.4377486696 0 -1.1188808842 -0.7470825795 0.8830729848 0 0.5812566721 0.3075274414 3.2699046099 0 2.0517795233 -1.2014909613 -0.1378727913 0 -1.8890302831 -1.4657841641 1.8113831141 0 2.8213475663 1.0369118868 0.2971476092 0 -1.4342423459 -0.88326567 -0.4809583356 0 3.2292051736 -1.4845462515 -0.830552658 0 -2.9369986506 -2.292574115 1.4046562111 0 4.005671442 0.777779868 -0.3899175275 0 -2.4778015015 -1.7002414613 -0.9099264782 0 -2.2077571834 2.4784012449 -0.5988815436 0 4.1776444287 -0.4825200469 -0.9380820445 0 -3.2039896018 -2.3860316439 0.049868161 0 -1.0394858816 2.4977923066 -2.3450397361 0 -1.1025101077 2.4677225678 1.8005232457 0 0.483871894 2.9277552136 1.1927991467 0 -0.312807514 0.5508755953 3.8523060833 0 0.9149659651 -0.6955552628 3.5526601942 0 1.3698902756 1.0123246814 3.5535673161 0 1.3030246581 -1.9821797566 -0.0568266056 0 -1.6789578183 -1.3913854609 2.8731563783 0 2.6821901633 2.0273194141 0.7181389675 0 -0.8600656648 -0.3497403931 -1.2312861085 0 3.4092961061 -2.4542435094 -1.279350896 0 -3.5331173284 -2.852028237 2.1157457792 0 4.7765336211 1.5303857204 -0.5054151793 0 -2.7264532325 -1.8057103628 -1.9591551165 0 -3.0065613217 2.4847138978 0.1261410129 0 -0.7497312717 2.5379400929 -3.3842109588