Gaussian 16 GINC-BELVIS28 PAULAPLA Optimization flusilazole CONF55 water EM64L-G16RevC.01 26-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=Water) 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-2587832/Gau-23560.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2587832/" chk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/water/CONF55/opt-b3l #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 water 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 1.9105 1.875 1.8742 1.8727 1.3419 1.3421 1.3333 1.4458 1.3302 1.3114 1.3148 1.3423 1.0917 1.0912 1.3973 1.3966 1.3963 1.3978 1.0912 1.0911 1.0918 1.3876 1.0837 1.3879 1.0835 1.3876 1.0831 1.3865 1.0831 1.3809 1.0821 1.3806 1.082 1.3811 1.0822 1.381 1.0821 1.0788 1.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 111.3556 105.415 107.5149 109.9553 110.4552 112.031 121.7954 109.6815 127.9171 102.2994 101.724 111.2383 108.396 113.8721 107.4919 109.3805 106.1416 120.4719 121.664 117.744 120.9411 121.0719 117.8051 112.2989 111.5548 110.1561 107.9282 107.297 107.3856 121.7008 120.3343 117.9649 121.6331 120.3872 117.9796 121.6671 120.4918 117.841 121.65 120.4042 117.9458 118.2961 121.0593 120.6446 118.3008 121.104 120.5952 118.3457 121.0633 120.591 118.3069 121.028 120.6651 110.7272 122.8131 126.4539 118.8819 118.8722 122.2459 118.847 118.8491 122.3039 115.55 121.3327 123.1152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 81.0986 -160.9259 -43.0487 -38.1062 79.8693 -162.2535 -157.7784 -39.803 78.0742 -153.1528 30.9228 -36.6909 147.3847 87.4587 -88.4657 -91.5414 83.4496 148.3272 -36.6819 25.0965 -159.9126 55.4829 176.7964 -64.0455 177.1692 -61.5173 57.6408 -59.8825 61.431 -179.4109 172.7985 1.0625 -72.2313 169.2484 54.4226 97.8907 -20.6297 -135.4554 -1.4541 179.3789 -172.5458 8.2873 -0.3703 179.1178 1.1218 -179.7487 -0.4563 -179.9342 -176.1403 3.9847 -0.0595 -179.9346 175.8976 -4.0154 -0.1336 179.9534 175.2348 -4.8305 0.0848 -179.9805 -175.175 4.8179 -0.0316 179.9612 0.197 -179.8363 -179.9251 0.0416 -0.1236 179.8925 179.9402 -0.0437 0.1806 -179.8907 -179.9042 0.0245 0.0197 179.9898 -179.9734 -0.0033 179.8733 -0.1489 -0.0936 179.8842 179.9993 0.1116 -0.0167 -179.9045 179.9422 -0.0356 0.0131 -179.9647 -179.9485 -0.0607 0.0813 179.9691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1897.3169674645 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= 9.81D-07 NBFU= 580 Berny optimization. local minimum Step number 19 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00314 0.00414 0.00768 0.01138 0.01554 0.01819 0.01928 0.02070 0.02173 0.02192 0.02203 0.02211 0.02246 0.02256 0.02291 0.02293 0.02297 0.02302 0.02322 0.02324 0.02340 0.02368 0.02392 0.02668 0.02756 0.04102 0.04409 0.05573 0.05741 0.05837 0.05955 0.06129 0.06183 0.07110 0.09945 0.12815 0.15241 0.15582 0.15906 0.15969 0.15997 0.16000 0.16000 0.16001 0.16003 0.16012 0.16034 0.16040 0.16073 0.16189 0.16403 0.19496 0.20011 0.21017 0.21135 0.21752 0.21980 0.22017 0.22650 0.23000 0.23212 0.23492 0.24021 0.24363 0.24937 0.25003 0.25008 0.27205 0.30930 0.34616 0.34655 0.34679 0.34689 0.34854 0.35548 0.35585 0.35718 0.35740 0.35746 0.35752 0.35756 0.35902 0.36115 0.36187 0.39861 0.41283 0.42985 0.43087 0.43108 0.44116 0.46532 0.46599 0.47775 0.47876 0.48169 0.48752 0.48788 0.49790 0.54322 0.54783 0.56745 0.56798 0.60423 0.63034 -3.25740861e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 3.62533 3.56443 3.55681 3.54066 2.58176 2.58103 2.57132 2.76092 2.53480 2.50327 2.51530 2.56778 2.06378 2.06359 2.65294 2.65658 2.65352 2.65828 2.06723 2.06704 2.06831 2.63714 2.04893 2.63720 2.04951 2.63375 2.05085 2.63280 2.05040 2.61475 2.04713 2.61497 2.04689 2.61758 2.04702 2.61738 2.04680 2.03761 2.03886 1.90237 1.87866 1.86478 1.92013 1.94089 1.95449 2.13024 1.90980 2.23709 1.79241 1.78934 1.98739 1.89542 1.94069 1.86865 1.89233 1.87485 2.12943 2.09510 2.05821 2.11858 2.10542 2.05862 1.94282 1.93835 1.91755 1.89291 1.88652 1.88393 2.12117 2.09788 2.06413 2.12078 2.10025 2.06216 2.12202 2.10131 2.05983 2.12148 2.10177 2.05992 2.05983 2.12616 2.09720 2.05944 2.12649 2.09726 2.05905 2.12686 2.09727 2.05909 2.12616 2.09793 1.92910 2.14207 2.21199 2.06947 2.06763 2.14609 2.06870 2.06753 2.14695 2.00398 2.12346 2.15570 1.27714 -2.92602 -0.86674 -0.80497 1.27505 -2.94885 -2.90712 -0.82709 1.23219 -2.37242 0.80162 -0.31630 2.85774 1.85939 -1.24975 -1.94163 1.16296 2.27081 -0.90779 0.10297 -3.07562 1.02305 3.13414 -1.06604 3.09711 -1.07499 1.00802 -1.02987 1.08122 -3.11896 3.04529 0.01275 -1.33760 2.85040 0.83251 1.67304 -0.42214 -2.44003 -0.01764 3.13159 -3.04161 0.10762 -0.00409 3.12808 0.01401 -3.13560 -0.00599 -3.13796 -3.11257 0.03336 -0.00278 -3.14003 3.11267 -0.03679 0.00223 3.13594 3.10623 -0.03629 0.00068 3.14135 -3.10453 0.04135 0.00131 -3.13600 0.00100 -3.13822 3.13833 -0.00089 -0.00213 3.13908 3.14037 -0.00161 0.00007 3.13751 -3.13383 0.00361 -0.00175 3.13980 3.13565 -0.00599 -3.13921 0.00147 0.00005 3.14073 -3.14109 0.00168 0.00088 -3.13953 3.13868 -0.00199 0.00118 -3.13950 -3.14019 0.00022 0.00145 -3.14133 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00001 0.00001 -0.00006 -0.00002 0.00004 -0.00004 0.00006 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00003 -0.00003 0.00007 0.00008 -0.00009 0.00001 -0.00003 0.00002 0.00000 -0.00005 0.00002 -0.00003 0.00001 0.00002 0.00002 -0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00002 -0.00000 0.00002 -0.00001 -0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00003 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00000 0.00009 0.00001 -0.00002 0.00007 -0.00002 -0.00006 0.00004 0.00023 0.00035 0.00018 0.00031 0.00027 0.00040 0.00031 0.00022 0.00032 0.00022 0.00029 0.00019 -0.00016 -0.00016 -0.00014 -0.00019 -0.00019 -0.00017 -0.00012 -0.00011 -0.00009 0.00000 0.00010 -0.00002 -0.00001 -0.00007 -0.00013 -0.00012 -0.00018 -0.00001 0.00002 0.00009 0.00012 -0.00016 -0.00002 -0.00008 -0.00012 0.00015 0.00001 0.00009 0.00011 -0.00004 -0.00001 -0.00007 -0.00008 0.00005 0.00004 -0.00007 -0.00006 0.00002 0.00003 0.00007 0.00002 -0.00003 -0.00007 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 0.00001 -0.00000 0.00005 0.00004 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00003 3.62536 3.56441 3.55679 3.54067 2.58174 2.58102 2.57132 2.76095 2.53482 2.50330 2.51530 2.56780 2.06378 2.06358 2.65292 2.65660 2.65352 2.65828 2.06723 2.06703 2.06830 2.63713 2.04893 2.63720 2.04951 2.63374 2.05084 2.63279 2.05040 2.61475 2.04713 2.61497 2.04690 2.61759 2.04702 2.61738 2.04680 2.03760 2.03885 1.90238 1.87861 1.86476 1.92017 1.94085 1.95456 2.13024 1.90981 2.23707 1.79241 1.78935 1.98737 1.89544 1.94069 1.86862 1.89230 1.87492 2.12951 2.09501 2.05822 2.11855 2.10544 2.05862 1.94277 1.93837 1.91751 1.89292 1.88655 1.88395 2.12117 2.09785 2.06416 2.12078 2.10024 2.06217 2.12202 2.10130 2.05984 2.12148 2.10178 2.05992 2.05982 2.12618 2.09718 2.05944 2.12650 2.09724 2.05905 2.12688 2.09725 2.05910 2.12618 2.09791 1.92909 2.14206 2.21200 2.06946 2.06763 2.14609 2.06870 2.06753 2.14696 2.00397 2.12347 2.15571 1.27717 -2.92603 -0.86665 -0.80496 1.27503 -2.94878 -2.90714 -0.82715 1.23223 -2.37220 0.80197 -0.31612 2.85805 1.85966 -1.24935 -1.94132 1.16318 2.27112 -0.90757 0.10326 -3.07543 1.02289 3.13398 -1.06618 3.09692 -1.07518 1.00786 -1.02998 1.08110 -3.11905 3.04529 0.01285 -1.33762 2.85039 0.83244 1.67291 -0.42226 -2.44021 -0.01765 3.13162 -3.04152 0.10774 -0.00424 3.12806 0.01393 -3.13572 -0.00584 -3.13796 -3.11249 0.03347 -0.00281 -3.14004 3.11260 -0.03687 0.00227 3.13598 3.10616 -0.03635 0.00071 3.14138 -3.10446 0.04138 0.00128 -3.13607 0.00101 -3.13821 3.13832 -0.00090 -0.00213 3.13907 3.14037 -0.00162 0.00004 3.13749 -3.13385 0.00360 -0.00174 3.13980 3.13570 -0.00595 -3.13922 0.00147 0.00005 3.14073 -3.14110 0.00166 0.00088 -3.13954 3.13870 -0.00198 0.00118 -3.13950 -3.14019 0.00023 0.00146 -3.14130 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001246 0.000307 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.546163e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 1.9184 1.8862 1.8822 1.8736 1.3662 1.3658 1.3607 1.461 1.3414 1.3247 1.331 1.3588 1.0921 1.092 1.4039 1.4058 1.4042 1.4067 1.0939 1.0938 1.0945 1.3955 1.0842 1.3955 1.0846 1.3937 1.0853 1.3932 1.085 1.3837 1.0833 1.3838 1.0832 1.3852 1.0832 1.3851 1.0831 1.0783 1.0789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 108.9979 107.6395 106.8439 110.0152 111.2048 111.9842 122.0538 109.4233 128.176 102.6977 102.5217 113.8692 108.5993 111.1935 107.0655 108.4225 107.421 122.0074 120.0406 117.927 121.3857 120.6315 117.9501 111.3155 111.059 109.8674 108.4557 108.0897 107.9411 121.534 120.1994 118.2661 121.5116 120.3353 118.1531 121.5831 120.396 118.0195 121.552 120.4226 118.025 118.0193 121.8198 120.1608 117.9973 121.8387 120.164 117.9747 121.8601 120.1647 117.9774 121.8198 120.2028 110.5291 122.7317 126.7376 118.5717 118.4666 122.9617 118.5279 118.4607 123.0114 114.8195 121.6655 123.5127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 73.1745 -167.6487 -49.6605 -46.1216 73.0553 -168.9566 -166.5657 -47.3889 70.5992 -135.9299 45.9294 -18.1226 163.7367 106.5353 -71.6054 -111.2472 66.6327 130.1077 -52.0123 5.8997 -176.2203 58.6166 179.5727 -61.0794 177.4514 -61.5924 57.7554 -59.007 61.9491 -178.703 174.482 0.7304 -76.639 163.316 47.6992 95.8584 -24.1867 -139.8034 -1.0105 179.4271 -174.2716 6.166 -0.2341 179.2259 0.8026 -179.6567 -0.3434 -179.7921 -178.3373 1.9113 -0.159 -179.9104 178.3431 -2.1081 0.1275 179.6763 177.9741 -2.079 0.0391 179.9861 -177.8764 2.3695 0.0748 -179.6793 0.0573 -179.8068 179.8133 -0.0508 -0.1218 179.856 179.9301 -0.0921 0.0042 179.7658 -179.555 0.2067 -0.1001 179.897 179.6597 -0.3432 -179.8634 0.0841 0.0031 179.9505 -179.9714 0.0965 0.0504 -179.8817 179.8334 -0.1141 0.0675 -179.88 -179.9198 0.0124 0.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0382681308 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 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 5.991173 0.000000 5.987953 9.968006 0.000000 2.782323 7.292039 6.131816 0.000000 3.360210 6.598818 6.453420 1.333299 0.000000 4.590355 8.637211 5.468389 2.176249 2.244936 0.000000 1.910476 6.959172 6.670313 1.445775 2.428840 3.577463 0.000000 1.875026 4.118515 6.900892 3.721954 3.628326 5.424272 3.126434 0.000000 1.874180 6.887068 4.117106 3.138075 3.676695 4.098379 3.010974 3.070332 0.000000 1.872703 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4.415888 4.058240 4.911994 4.764115 2.431076 5.521018 4.620208 2.777216 5.933812 1.386510 5.674545 2.418932 6.799952 0.000000 3.676804 8.450419 5.518801 1.330194 2.177551 1.314796 2.494660 4.839560 3.423147 5.064900 5.765224 3.952404 5.327568 3.512497 6.904264 4.495315 6.540535 4.108154 0.000000 4.649607 1.341885 8.875318 6.052757 5.469831 7.493513 5.666592 2.776630 5.596531 5.534161 2.376778 6.855351 2.377514 5.498991 1.380896 7.831070 1.381097 6.661512 7.214341 0.000000 4.646220 8.872002 1.342147 4.982292 5.361705 4.679711 5.405209 5.607815 2.774960 5.645844 5.508178 2.376855 6.861215 2.376038 6.663755 1.380636 7.832348 1.381009 4.540718 7.718920 0.000000 4.350801 7.529045 6.041180 2.059673 1.311359 1.342281 3.451586 4.727682 4.156638 6.104248 5.474229 5.114902 4.972162 3.616767 6.308340 5.564550 5.875407 4.210507 2.060977 6.463048 5.147880 0.000000 2.481530 7.950669 6.761728 2.056884 3.289244 3.887269 1.091661 4.021487 3.355426 3.060124 5.230058 3.769577 4.409455 4.283335 6.441624 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6.232284 3.875705 5.115382 1.083294 6.904280 3.405290 5.905351 7.317498 2.143423 6.730052 6.573317 7.319283 6.537067 7.088949 5.840957 6.368816 2.480382 6.692367 4.960544 4.695883 0.000000 5.046561 9.854993 2.593771 6.339390 7.220462 6.792574 6.094956 6.316169 3.431869 5.298530 6.255056 2.171556 7.655162 3.876353 7.516227 1.083170 8.726675 3.405581 6.056018 8.628926 2.143459 7.413827 5.889308 7.110218 4.983470 5.117222 6.390309 5.395963 2.478938 8.001610 4.960956 7.762713 0.000000 5.031288 2.594191 10.230636 5.836348 5.210950 7.441743 5.404306 3.432758 6.492945 5.696315 3.876758 7.653709 2.170178 6.746973 3.405027 8.826037 1.083236 8.042902 7.124279 2.144762 8.959734 6.335676 6.381007 4.815888 6.696681 5.936057 5.218561 4.960682 7.795876 2.475624 6.113493 4.283709 9.740896 0.000000 5.035680 8.187364 2.594364 4.871721 5.023859 4.253291 5.570951 5.495212 3.432571 6.538851 5.108095 3.877284 6.718977 2.169208 6.050089 3.405608 7.473288 1.083121 4.401952 7.148848 2.144975 4.631056 5.919751 6.526288 6.706967 6.700234 7.424545 4.335234 4.961473 7.273795 2.474387 6.144106 4.284007 8.463738 0.000000 3.980055 9.027197 5.657248 2.127429 3.232140 2.156670 2.839818 5.325255 3.658623 5.161814 6.088934 4.292643 6.014246 3.577153 7.292285 4.789972 7.228431 4.151415 1.078256 7.758802 4.697999 3.155033 2.544656 3.707195 4.904812 5.997786 5.696275 5.966864 4.815529 5.830019 3.625362 8.013236 5.579606 7.910564 4.589608 0.000000 5.370855 7.136186 7.386578 3.136832 2.102234 2.151578 4.491232 5.254837 5.414755 7.156937 5.588227 6.682121 5.488695 4.554511 6.107151 7.175634 6.015417 5.226856 3.141135 6.282511 6.515350 1.078917 5.194068 4.752292 7.519834 7.849245 7.424056 5.794171 7.470155 5.618892 3.607252 6.659464 8.221463 6.509991 5.003277 4.169652 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3332129 0.1781511 0.1548852 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= 598 597 597 598 598 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 1879.3304731994 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 -0.0373977931 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1882.0925723600 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 -0.0378304284 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1881.7328520219 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 -0.0378307044 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1881.5240896921 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 -0.0378434543 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1881.5253337827 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 -0.0378623861 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1879.9797436763 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 -0.0377752496 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1878.3747554026 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 -0.0376696810 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1877.5245083145 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 -0.0376115850 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1877.2336630006 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 -0.0375976234 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1876.7618273907 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 -0.0376175836 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1876.4580222515 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 -0.0376314042 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1876.4828068621 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 -0.0376535572 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1876.6301746908 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 -0.0377024684 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1876.6223612759 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 -0.0376927811 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1876.6548432065 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 -0.0376880451 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1876.6843606725 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 -0.0376946866 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1876.6828531884 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 -0.0376917835 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1876.7092278831 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 -0.0376938944 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 1.04D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 7.29D-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= 600 600 600 600 600 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1271.99530891264 -1272.22496569460 -0.229656781960 -1272.49020674458 -0.265241049976 -1272.51094757653 -0.020740831950 -1272.52027013283 -0.009322556299 -1272.52067679377 -0.000406660936 -1272.52072823121 -0.000051437439 -1272.52073089623 -0.000002665025 -1272.52073110510 -0.000000208867 -1272.52073112057 -0.000000015475 -1272.52073112211 -0.000000001541 -1272.52073112235 -0.000000000234 -1272.52073112229 0.000000000063 -1272.52073112217 0.000000000118 -1272.52073112 14 1.268664598684e+03 -6.780972166202e+03 2.342497840285e+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. 2.81415761e-01 -3.83111057e-02 2.60338563e+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 0.001012584 -0.000231487 0.004950686 0.014116984 -0.003389288 -0.007816623 -0.012767053 -0.008506908 -0.005454074 -0.000658534 0.002782444 0.012968003 0.015981241 0.000544804 -0.009074629 -0.012053002 -0.000489580 -0.008185824 0.003636704 0.001416020 0.007919021 -0.003389460 0.000999822 0.001746845 0.003225723 0.001576247 0.001150689 0.000171040 0.000172297 0.001580829 -0.003211396 -0.004517892 0.000757443 0.000047484 0.000801348 0.005647828 -0.000466277 0.005271624 0.001710114 0.003873990 0.001079967 -0.003827874 0.000931899 -0.004864610 -0.001311990 -0.003746059 -0.001631264 0.003327054 0.003400409 0.003745662 -0.001175043 -0.000277938 -0.001115562 -0.005188841 -0.010472996 0.001272846 0.013566663 -0.009689613 0.002462955 0.005246078 0.008483569 0.005719885 0.003793489 0.001015117 -0.000242848 -0.019282371 -0.001025796 -0.000892883 0.000181360 0.001473620 -0.000559314 -0.001240924 -0.002433412 0.000396794 -0.000072228 0.000483551 -0.002224989 -0.000587243 0.001757100 0.001585844 -0.000214964 -0.000793830 -0.000451359 0.000142806 0.000236913 0.000441741 0.000975950 -0.000462863 0.001093830 0.000374129 0.000640990 0.000487798 -0.000194486 0.001360276 -0.000481296 -0.000771018 -0.001309032 -0.000883413 -0.000327635 0.001346556 -0.000184566 -0.000826627 -0.001272163 -0.000818310 -0.000627609 0.000659324 -0.000287785 0.000427376 0.000174349 -0.000078574 -0.000286360 0.019282371 0.004828746 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1272.52465472200 -1272.52466682649 -0.000012104491 -1272.52466686237 -0.000000035880 -1272.52466696564 -0.000000103267 -1272.52466696897 -0.000000003336 -1272.52466697053 -0.000000001561 -1272.52466697073 -0.000000000194 -1272.52466697061 0.000000000116 -1272.52466697052 0.000000000093 -1272.52466697 9 1.268057079090e+03 -6.739094330525e+03 2.321830112537e+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) PT124148.400S Mon Jul 26 18:44:53 2021 -8.94086326e-02 -4.93832888e-01 2.67345297e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1272.524667 4.593E-9 7.955E-6 -13.7943074,3.6549821,10.1393253,1.4609124,-4.7074429,7.6998436 C01 [X(C16H15F2N3Si1)] 0.1132924 0.3763624 2.6916039 -0.000003369 -0.000009748 0.000001448 0.000004593 -0.000004532 -0.000005765 -0.000006306 0.000000076 -0.000001886 -0.000004790 0.000013686 -0.000013969 0.000011979 -0.000012921 0.000010084 -0.000007385 -0.000015827 0.000003034 0.000003152 0.000006590 0.000038530 -0.000008131 -0.000017599 -0.000016469 0.000002101 0.000001990 -0.000018910 0.000014876 -0.000006101 0.000015730 0.000011507 0.000006319 0.000003325 -0.000004282 -0.000000188 -0.000000814 0.000012378 0.000002410 0.000004198 -0.000000692 -0.000004573 0.000005814 -0.000003606 -0.000001927 -0.000001544 0.000000176 0.000004434 0.000002488 -0.000007160 0.000002110 0.000002804 0.000003363 0.000007317 0.000000796 -0.000002784 -0.000002974 0.000002239 -0.000017465 -0.000004070 0.000006887 0.000009320 0.000011439 0.000005233 -0.000000359 0.000024629 -0.000009366 -0.000000524 0.000000518 -0.000006194 0.000004870 -0.000008490 -0.000009221 0.000001112 0.000001184 -0.000006655 -0.000002792 0.000001782 -0.000000659 0.000001278 -0.000004340 -0.000007952 -0.000006175 0.000002827 -0.000000787 0.000001232 0.000001885 -0.000000476 -0.000000499 -0.000004234 0.000000154 -0.000004403 0.000001592 0.000001664 0.000001248 0.000000759 -0.000003244 -0.000002282 0.000000569 -0.000002718 0.000003176 -0.000005577 -0.000004530 -0.000005572 0.000000443 0.000002082 0.000002920 0.000008003 0.000001626 -0.000000705 0.000002539 0.000003022 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 water 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 water 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/water/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 1.9184 1.8862 1.8822 1.8736 1.3662 1.3658 1.3607 1.461 1.3414 1.3247 1.331 1.3588 1.0921 1.092 1.4039 1.4058 1.4042 1.4067 1.0939 1.0938 1.0945 1.3955 1.0842 1.3955 1.0846 1.3937 1.0853 1.3932 1.085 1.3837 1.0833 1.3838 1.0832 1.3852 1.0832 1.3851 1.0831 1.0783 1.0789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 37 108.9979 107.6395 106.8439 110.0152 111.2048 111.9842 122.0538 109.4233 128.176 102.6977 102.5217 113.8692 108.5993 111.1935 107.0655 108.4225 107.421 122.0074 120.0406 117.927 121.3857 120.6315 117.9501 111.3155 111.059 109.8674 108.4557 108.0897 107.9411 121.534 120.1994 118.2661 121.5116 120.3353 118.1531 121.5831 120.396 118.0195 121.552 120.4226 118.025 118.0193 121.8198 120.1608 117.9973 121.8387 120.164 117.9747 121.8601 120.1647 117.9774 121.8198 120.2028 110.5291 122.7317 126.7376 118.5717 118.4666 122.9617 118.5279 118.4607 123.0114 114.8195 121.6655 123.5127 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 73.1745 -167.6487 -49.6605 -46.1216 73.0553 -168.9566 -166.5657 -47.3889 70.5992 -135.9299 45.9294 -18.1226 163.7367 106.5353 -71.6054 -111.2472 66.6327 130.1077 -52.0123 5.8997 -176.2203 58.6166 179.5727 -61.0794 177.4514 -61.5924 57.7554 -59.007 61.9491 -178.703 174.482 0.7304 -76.639 163.316 47.6992 95.8584 -24.1867 -139.8034 -1.0105 179.4271 -174.2716 6.166 -0.2341 179.2259 0.8026 -179.6567 -0.3434 -179.7921 -178.3373 1.9113 -0.159 -179.9104 178.3431 -2.1081 0.1275 179.6763 177.9741 -2.079 0.0391 179.9861 -177.8764 2.3695 0.0748 -179.6793 0.0573 -179.8068 179.8133 -0.0508 -0.1218 179.856 179.9301 -0.0921 0.0042 179.7658 -179.555 0.2067 -0.1001 179.897 179.6597 -0.3432 -179.8634 0.0841 0.0031 179.9505 -179.9714 0.0965 0.0504 -179.8817 179.8334 -0.1141 0.0675 -179.88 -179.9198 0.0124 0.0831 -179.9848 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00094 0.00137 0.00332 0.00388 0.00542 0.01069 0.01093 0.01141 0.01688 0.01697 0.01739 0.01749 0.02039 0.02096 0.02231 0.02265 0.02374 0.02519 0.02541 0.02621 0.02703 0.02800 0.02915 0.02921 0.03105 0.03306 0.03334 0.03581 0.03660 0.03882 0.03931 0.04037 0.04913 0.05788 0.06997 0.07299 0.08543 0.09222 0.10163 0.10328 0.10333 0.10667 0.10844 0.10867 0.11150 0.11840 0.11941 0.11987 0.12144 0.12468 0.12881 0.12987 0.13589 0.15314 0.15963 0.17136 0.17388 0.17450 0.17508 0.17861 0.17909 0.17916 0.19209 0.20725 0.21659 0.21699 0.22389 0.22567 0.25516 0.27024 0.28656 0.28768 0.31752 0.33310 0.33393 0.33739 0.33994 0.34037 0.34181 0.34299 0.35293 0.35354 0.35637 0.35735 0.36009 0.36033 0.36282 0.36311 0.36796 0.37177 0.37503 0.40051 0.40371 0.40415 0.41477 0.41657 0.41834 0.46178 0.46205 0.46371 0.46407 0.48579 0.50680 0.50745 0.54705 Angle between quadratic step and forces= 74.56 degrees. 1 2 0.00078562 0.00000035 0.00000023 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 3.62533 3.56443 3.55681 3.54066 2.58176 2.58103 2.57132 2.76092 2.53480 2.50327 2.51530 2.56778 2.06378 2.06359 2.65294 2.65658 2.65352 2.65828 2.06723 2.06704 2.06831 2.63714 2.04893 2.63720 2.04951 2.63375 2.05085 2.63280 2.05040 2.61475 2.04713 2.61497 2.04689 2.61758 2.04702 2.61738 2.04680 2.03761 2.03886 1.90237 1.87866 1.86478 1.92013 1.94089 1.95449 2.13024 1.90980 2.23709 1.79241 1.78934 1.98739 1.89542 1.94069 1.86865 1.89233 1.87485 2.12943 2.09510 2.05821 2.11858 2.10542 2.05862 1.94282 1.93835 1.91755 1.89291 1.88652 1.88393 2.12117 2.09788 2.06413 2.12078 2.10025 2.06216 2.12202 2.10131 2.05983 2.12148 2.10177 2.05992 2.05983 2.12616 2.09720 2.05944 2.12649 2.09726 2.05905 2.12686 2.09727 2.05909 2.12616 2.09793 1.92910 2.14207 2.21199 2.06947 2.06763 2.14609 2.06870 2.06753 2.14695 2.00398 2.12346 2.15570 1.27714 -2.92602 -0.86674 -0.80497 1.27505 -2.94885 -2.90712 -0.82709 1.23219 -2.37242 0.80162 -0.31630 2.85774 1.85939 -1.24975 -1.94163 1.16296 2.27081 -0.90779 0.10297 -3.07562 1.02305 3.13414 -1.06604 3.09711 -1.07499 1.00802 -1.02987 1.08122 -3.11896 3.04529 0.01275 -1.33760 2.85040 0.83251 1.67304 -0.42214 -2.44003 -0.01764 3.13159 -3.04161 0.10762 -0.00409 3.12808 0.01401 -3.13560 -0.00599 -3.13796 -3.11257 0.03336 -0.00278 -3.14003 3.11267 -0.03679 0.00223 3.13594 3.10623 -0.03629 0.00068 3.14135 -3.10453 0.04135 0.00131 -3.13600 0.00100 -3.13822 3.13833 -0.00089 -0.00213 3.13908 3.14037 -0.00161 0.00007 3.13751 -3.13383 0.00361 -0.00175 3.13980 3.13565 -0.00599 -3.13921 0.00147 0.00005 3.14073 -3.14109 0.00168 0.00088 -3.13953 3.13868 -0.00199 0.00118 -3.13950 -3.14019 0.00022 0.00145 -3.14133 0.00000 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-0.00282 -3.14006 3.11254 -0.03694 0.00228 3.13600 3.10611 -0.03639 0.00071 3.14139 -3.10441 0.04139 0.00127 -3.13611 0.00103 -3.13821 3.13835 -0.00089 -0.00212 3.13907 3.14036 -0.00163 0.00002 3.13747 -3.13387 0.00357 -0.00173 3.13979 3.13574 -0.00592 -3.13923 0.00145 0.00005 3.14072 -3.14111 0.00166 0.00088 -3.13954 3.13872 -0.00196 0.00120 -3.13948 -3.14019 0.00023 0.00148 -3.14129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.003805 0.000786 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.414650e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1876.7092278831 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 -0.0376938944 PCM SMD-Coulomb. 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5.830019 3.625362 8.013236 5.579606 7.910564 4.589608 0.000000 5.370855 7.136186 7.386578 3.136832 2.102234 2.151578 4.491232 5.254837 5.414755 7.156937 5.588227 6.682121 5.488695 4.554511 6.107151 7.175634 6.015417 5.226856 3.141135 6.282511 6.515350 1.078917 5.194068 4.752292 7.519834 7.849245 7.424056 5.794171 7.470155 5.618892 3.607252 6.659464 8.221463 6.509991 5.003277 4.169652 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3332129 0.1781511 0.1548852 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= 1.04D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 7.29D-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= 600 600 600 600 600 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.52466697065 -1272.52466697 1 1.268057079467e+03 -6.739094328203e+03 2.321830109838e+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= 78.3553, EpsInf= 1.7778) 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= 2.77D+02 5.24D+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= 5.83D+01 1.13D+00. 111 vectors produced by pass 2 Test12= 4.09D-14 1.00D-09 XBig12= 4.57D-01 4.47D-02. 111 vectors produced by pass 3 Test12= 4.09D-14 1.00D-09 XBig12= 2.18D-03 2.88D-03. 111 vectors produced by pass 4 Test12= 4.09D-14 1.00D-09 XBig12= 4.75D-06 1.36D-04. 106 vectors produced by pass 5 Test12= 4.09D-14 1.00D-09 XBig12= 7.96D-09 6.30D-06. 42 vectors produced by pass 6 Test12= 4.09D-14 1.00D-09 XBig12= 1.28D-11 2.35D-07. 3 vectors produced by pass 7 Test12= 4.09D-14 1.00D-09 XBig12= 2.18D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 706 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 325.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 367.313 26.032 273.059 -0.394 -0.666 336.264 391.321 30.665 286.353 0.159 2.635 362.081 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT74494S Mon Jul 26 20:02:34 2021 -8.94081167e-02 -4.93832372e-01 2.67345298e+00 3.67312738e+02 2.60322658e+01 2.73058656e+02 -3.94156444e-01 -6.66109586e-01 3.36263731e+02 -8.6515 -2.0462 0.0005 0.0012 0.0016 8.5008 21.2289 26.6493 35.3717 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 20.5244 26.6234 35.1253 48.1622 57.9909 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0.000001247 0.000000752 -0.000003247 -0.000002280 0.000000572 -0.000002721 0.000003169 -0.000005586 -0.000004531 -0.000005571 0.000000444 0.000002083 0.000002915 0.000008003 0.000001633 -0.000000705 0.000002538 0.000003023 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 26-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=Water) 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/water/CONF55/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction flusilazole CONF55 water 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 1876.7092278831 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 -0.0376938944 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.031697 0.000000 6.026532 9.981438 0.000000 2.843126 7.093476 6.502247 0.000000 3.497292 6.323811 7.060023 1.360685 0.000000 4.697896 8.295214 6.160857 2.196160 2.261028 0.000000 1.918444 6.903875 6.821282 1.461016 2.469036 3.615558 0.000000 1.886213 4.146066 6.924154 3.652900 3.595394 5.345492 3.097446 0.000000 1.882185 6.931525 4.145000 3.341649 4.044854 4.418971 3.067805 3.087179 0.000000 1.873638 6.903223 6.958526 4.356559 5.176360 6.327064 3.045334 3.102402 3.113432 0.000000 2.887162 3.628196 6.575228 4.577123 4.342015 5.875948 4.290049 1.403875 3.356413 4.073697 0.000000 2.875276 8.030510 3.627427 4.492923 5.360011 5.439595 4.071203 4.235186 1.404183 3.361644 4.414550 0.000000 2.861638 3.626419 8.287156 4.076294 3.797654 5.887103 3.468939 1.405801 4.381867 3.724022 2.407440 5.531124 0.000000 2.866964 6.896774 3.625483 3.310984 3.692223 3.720831 3.628530 3.534441 1.406701 4.424088 3.486558 2.408768 4.800149 0.000000 4.194653 2.364155 7.662052 5.624200 5.118637 6.803298 5.428085 2.442865 4.732671 5.255329 1.395514 5.771325 2.792634 4.702749 0.000000 4.184995 8.952455 2.363392 5.378255 6.188424 5.839008 5.225394 5.395070 2.442897 4.744205 5.338147 1.395549 6.745296 2.793421 6.617789 0.000000 4.175874 2.364155 9.187168 5.219649 4.660544 6.812586 4.797532 2.443571 5.514204 4.984941 2.793746 6.671974 1.393722 5.753993 2.432855 7.807760 0.000000 4.177661 7.940170 2.363665 4.425529 4.798314 4.262561 4.882388 4.857630 2.443546 5.554116 4.592113 2.794383 6.152506 1.393216 5.699951 2.433439 7.030164 0.000000 3.737648 8.200428 5.929967 1.341359 2.205585 1.331037 2.521184 4.754657 3.613714 5.191933 5.492490 4.554319 5.348920 3.323221 6.589043 5.143233 6.467840 4.078581 0.000000 4.665553 1.366206 8.877004 5.860823 5.224078 7.195500 5.597177 2.779863 5.617542 5.596241 2.382473 6.734026 2.381659 5.675848 1.383668 7.715316 1.385164 6.801053 6.982514 0.000000 4.660789 8.879309 1.365825 5.313265 5.917404 5.299751 5.522862 5.611804 2.779176 5.644727 5.376524 2.382327 6.969954 2.381169 6.553742 1.383784 7.925838 1.385060 4.907482 7.709895 0.000000 4.503010 7.170614 6.826589 2.097288 1.324676 1.358808 3.504343 4.683061 4.575908 6.244159 5.189343 5.813991 5.021086 3.870518 5.922753 6.384142 5.774190 4.660898 2.098159 6.158278 5.860956 0.000000 2.491908 7.939554 6.834781 2.064887 3.315851 3.924533 1.092105 4.019662 3.354958 3.109369 5.189079 4.038355 4.440131 4.067381 6.399646 5.144133 5.801200 5.164638 2.647357 6.617999 5.588574 4.144839 0.000000 2.527377 6.651081 7.883114 2.082170 2.680884 4.233223 1.092007 3.230379 4.019180 3.346187 4.560734 5.038298 3.134683 4.576168 5.517955 6.253531 4.398872 5.881257 3.286089 5.413753 6.572104 3.876701 1.760475 0.000000 2.489438 7.969910 6.845747 4.532544 5.566550 6.396353 3.233270 4.053999 3.332991 1.093932 5.013651 3.264801 4.702148 4.691311 6.261744 4.566266 6.011124 5.683173 5.157319 6.648242 5.593241 6.530674 2.915501 3.657379 0.000000 2.485926 6.820687 6.911528 5.227659 5.951917 7.097588 4.016069 3.335053 3.352768 1.093829 3.993557 3.367004 4.072614 4.675862 5.105668 4.667892 5.167108 5.693316 6.025458 5.572027 5.651225 6.987874 4.142291 4.344334 1.775036 0.000000 2.470283 6.745077 8.011293 4.645479 5.359407 6.763991 3.232853 3.285221 4.049891 1.094503 4.422415 4.438310 3.474935 5.268257 5.430171 5.827014 4.681124 6.486232 5.641482 5.500509 6.681321 6.545548 3.355626 3.164537 1.771488 1.769735 0.000000 3.022758 4.494550 5.617218 4.781915 4.695785 5.853161 4.582089 2.162814 2.856280 4.215425 1.084245 3.758176 3.398342 2.882776 2.134511 4.498550 3.877822 3.790530 5.478989 3.359357 4.477878 5.361378 5.361224 5.073999 5.029047 4.016306 4.798893 0.000000 3.008246 8.341518 4.492915 4.980230 5.947204 6.194425 4.259241 4.488273 2.164787 2.837370 4.821717 1.084551 5.678698 3.400790 6.168449 2.133559 6.864814 3.878734 5.164704 7.034546 3.358803 6.549288 4.079638 5.123299 2.562369 2.733348 3.924272 4.284710 0.000000 2.982074 4.491291 8.782330 3.886663 3.755833 5.872077 3.098109 2.167478 4.731322 3.594574 3.400254 5.834127 1.085261 5.273466 3.877652 7.121172 2.131047 6.663058 5.218236 3.358222 7.436124 5.064647 3.980645 2.470684 4.462071 4.160663 3.108755 4.311029 5.874383 0.000000 2.994715 6.263809 4.490231 2.882669 2.890118 3.194956 3.472571 3.222627 2.168376 4.781998 3.177721 3.401395 4.326142 1.085027 4.239795 3.878208 5.165298 2.130463 3.056026 5.093055 3.357588 3.035096 4.134481 4.279442 5.186709 5.129991 5.461781 2.815347 4.313686 4.832859 0.000000 5.058451 2.594727 7.708337 6.464538 5.920085 7.427246 6.368617 3.431737 5.296735 6.108694 2.171433 6.232284 3.875705 5.115382 1.083294 6.904280 3.405290 5.905351 7.317498 2.143423 6.730052 6.573317 7.319283 6.537067 7.088949 5.840957 6.368816 2.480382 6.692367 4.960544 4.695883 0.000000 5.046561 9.854993 2.593771 6.339390 7.220462 6.792574 6.094956 6.316169 3.431869 5.298530 6.255056 2.171556 7.655162 3.876353 7.516227 1.083170 8.726675 3.405581 6.056018 8.628926 2.143459 7.413827 5.889308 7.110218 4.983470 5.117222 6.390309 5.395963 2.478938 8.001610 4.960956 7.762713 0.000000 5.031288 2.594191 10.230636 5.836348 5.210950 7.441743 5.404306 3.432758 6.492945 5.696315 3.876758 7.653709 2.170178 6.746973 3.405027 8.826037 1.083236 8.042902 7.124279 2.144762 8.959734 6.335676 6.381007 4.815888 6.696681 5.936057 5.218561 4.960682 7.795876 2.475624 6.113493 4.283709 9.740896 0.000000 5.035680 8.187364 2.594364 4.871721 5.023859 4.253291 5.570951 5.495212 3.432571 6.538851 5.108095 3.877284 6.718977 2.169208 6.050089 3.405608 7.473288 1.083121 4.401952 7.148848 2.144975 4.631056 5.919751 6.526288 6.706967 6.700234 7.424545 4.335234 4.961473 7.273795 2.474387 6.144106 4.284007 8.463738 0.000000 3.980055 9.027197 5.657248 2.127429 3.232140 2.156670 2.839818 5.325255 3.658623 5.161814 6.088934 4.292643 6.014246 3.577153 7.292285 4.789972 7.228431 4.151415 1.078256 7.758802 4.697999 3.155033 2.544656 3.707195 4.904812 5.997786 5.696275 5.966864 4.815529 5.830019 3.625362 8.013236 5.579606 7.910564 4.589608 0.000000 5.370855 7.136186 7.386578 3.136832 2.102234 2.151578 4.491232 5.254837 5.414755 7.156937 5.588227 6.682121 5.488695 4.554511 6.107151 7.175634 6.015417 5.226856 3.141135 6.282511 6.515350 1.078917 5.194068 4.752292 7.519834 7.849245 7.424056 5.794171 7.470155 5.618892 3.607252 6.659464 8.221463 6.509991 5.003277 4.169652 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3332129 0.1781511 0.1548852 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= 1.04D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 7.29D-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 -1272.52466697059 -1272.52466697 1 1.268057078894e+03 -6.739094329939e+03 2.321830112146e+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. PT697.900S Mon Jul 26 20:03:21 2021 GINC-BELVIS28 PAULAPLA 26-Jul-2021 0 Wavefunction flusilazole CONF55 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1272.524667 RMSD=4.624e-09 Dipole=0.1132922,0.376362,2.6916041 Quadrupole=-13.7943102,3.6549849,10.1393253,1.4609085,-4.7074441,7.699846 PG=C01 [X(C16H15F2N3Si1)] 0 0.2544012589 0.43543129 1.4216320237 0 5.339744699 -0.7449234627 -1.5995297796 0 -4.2491628235 -3.1862419189 -0.2873083285 0 -0.8933077725 2.3830686707 -0.3025603555 0 -0.1261463244 2.430653419 -1.4253525326 0 -2.3201205897 2.4171178103 -1.9717417804 0 -0.3111505222 2.2259065317 1.0282141916 0 1.823584928 0.05861882 0.4451717988 0 -1.1277128634 -0.7281828078 0.8940135076 0 0.5696709791 0.3587662765 3.2669635004 0 2.005329639 -1.1585065154 -0.2304316762 0 -1.8842493896 -1.4406654565 1.8383392235 0 2.8722671864 0.9941943377 0.4099333397 0 -1.4617631038 -0.87472569 -0.464567763 0 3.1843877957 -1.4406531405 -0.9215712652 0 -2.9366752954 -2.2720131064 1.4525716014 0 4.0591941039 0.7348620668 -0.2730108618 0 -2.5095865163 -1.6970610821 -0.873079232 0 -2.1891886198 2.3626965627 -0.6482787781 0 4.181784461 -0.4816272461 -0.9240131971 0 -3.2209453922 -2.3760255809 0.1023009229 0 -1.0291662215 2.4524242369 -2.3942937365 0 -1.0781078287 2.5154184219 1.7497772249 0 0.5156297445 2.9321595845 1.1288117346 0 -0.3277727967 0.6208744477 3.8349260809 0 0.8909639305 -0.6420652632 3.5695655135 0 1.3617015186 1.0636342623 3.5385982885 0 1.2198874063 -1.9059440517 -0.2284782437 0 -1.6599953334 -1.3563765779 2.8960997024 0 2.772542601 1.9500653781 0.9140739462 0 -0.9003779893 -0.3468579168 -1.228429714 0 3.3283480226 -2.3769864898 -1.4470055504 0 -3.5222082865 -2.8257814004 2.1762769142 0 4.8686147819 1.4539837435 -0.3062119177 0 -2.7715702903 -1.8118018116 -1.9177561316 0 -2.9854872572 2.3160022169 0.0772303059 0 -0.7437152007 2.5036474425 -3.433502516 Gaussian 16 26-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=Water) 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/water/CONF55/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 water 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 1876.7092278831 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 -0.0376938944 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.031697 0.000000 6.026532 9.981438 0.000000 2.843126 7.093476 6.502247 0.000000 3.497292 6.323811 7.060023 1.360685 0.000000 4.697896 8.295214 6.160857 2.196160 2.261028 0.000000 1.918444 6.903875 6.821282 1.461016 2.469036 3.615558 0.000000 1.886213 4.146066 6.924154 3.652900 3.595394 5.345492 3.097446 0.000000 1.882185 6.931525 4.145000 3.341649 4.044854 4.418971 3.067805 3.087179 0.000000 1.873638 6.903223 6.958526 4.356559 5.176360 6.327064 3.045334 3.102402 3.113432 0.000000 2.887162 3.628196 6.575228 4.577123 4.342015 5.875948 4.290049 1.403875 3.356413 4.073697 0.000000 2.875276 8.030510 3.627427 4.492923 5.360011 5.439595 4.071203 4.235186 1.404183 3.361644 4.414550 0.000000 2.861638 3.626419 8.287156 4.076294 3.797654 5.887103 3.468939 1.405801 4.381867 3.724022 2.407440 5.531124 0.000000 2.866964 6.896774 3.625483 3.310984 3.692223 3.720831 3.628530 3.534441 1.406701 4.424088 3.486558 2.408768 4.800149 0.000000 4.194653 2.364155 7.662052 5.624200 5.118637 6.803298 5.428085 2.442865 4.732671 5.255329 1.395514 5.771325 2.792634 4.702749 0.000000 4.184995 8.952455 2.363392 5.378255 6.188424 5.839008 5.225394 5.395070 2.442897 4.744205 5.338147 1.395549 6.745296 2.793421 6.617789 0.000000 4.175874 2.364155 9.187168 5.219649 4.660544 6.812586 4.797532 2.443571 5.514204 4.984941 2.793746 6.671974 1.393722 5.753993 2.432855 7.807760 0.000000 4.177661 7.940170 2.363665 4.425529 4.798314 4.262561 4.882388 4.857630 2.443546 5.554116 4.592113 2.794383 6.152506 1.393216 5.699951 2.433439 7.030164 0.000000 3.737648 8.200428 5.929967 1.341359 2.205585 1.331037 2.521184 4.754657 3.613714 5.191933 5.492490 4.554319 5.348920 3.323221 6.589043 5.143233 6.467840 4.078581 0.000000 4.665553 1.366206 8.877004 5.860823 5.224078 7.195500 5.597177 2.779863 5.617542 5.596241 2.382473 6.734026 2.381659 5.675848 1.383668 7.715316 1.385164 6.801053 6.982514 0.000000 4.660789 8.879309 1.365825 5.313265 5.917404 5.299751 5.522862 5.611804 2.779176 5.644727 5.376524 2.382327 6.969954 2.381169 6.553742 1.383784 7.925838 1.385060 4.907482 7.709895 0.000000 4.503010 7.170614 6.826589 2.097288 1.324676 1.358808 3.504343 4.683061 4.575908 6.244159 5.189343 5.813991 5.021086 3.870518 5.922753 6.384142 5.774190 4.660898 2.098159 6.158278 5.860956 0.000000 2.491908 7.939554 6.834781 2.064887 3.315851 3.924533 1.092105 4.019662 3.354958 3.109369 5.189079 4.038355 4.440131 4.067381 6.399646 5.144133 5.801200 5.164638 2.647357 6.617999 5.588574 4.144839 0.000000 2.527377 6.651081 7.883114 2.082170 2.680884 4.233223 1.092007 3.230379 4.019180 3.346187 4.560734 5.038298 3.134683 4.576168 5.517955 6.253531 4.398872 5.881257 3.286089 5.413753 6.572104 3.876701 1.760475 0.000000 2.489438 7.969910 6.845747 4.532544 5.566550 6.396353 3.233270 4.053999 3.332991 1.093932 5.013651 3.264801 4.702148 4.691311 6.261744 4.566266 6.011124 5.683173 5.157319 6.648242 5.593241 6.530674 2.915501 3.657379 0.000000 2.485926 6.820687 6.911528 5.227659 5.951917 7.097588 4.016069 3.335053 3.352768 1.093829 3.993557 3.367004 4.072614 4.675862 5.105668 4.667892 5.167108 5.693316 6.025458 5.572027 5.651225 6.987874 4.142291 4.344334 1.775036 0.000000 2.470283 6.745077 8.011293 4.645479 5.359407 6.763991 3.232853 3.285221 4.049891 1.094503 4.422415 4.438310 3.474935 5.268257 5.430171 5.827014 4.681124 6.486232 5.641482 5.500509 6.681321 6.545548 3.355626 3.164537 1.771488 1.769735 0.000000 3.022758 4.494550 5.617218 4.781915 4.695785 5.853161 4.582089 2.162814 2.856280 4.215425 1.084245 3.758176 3.398342 2.882776 2.134511 4.498550 3.877822 3.790530 5.478989 3.359357 4.477878 5.361378 5.361224 5.073999 5.029047 4.016306 4.798893 0.000000 3.008246 8.341518 4.492915 4.980230 5.947204 6.194425 4.259241 4.488273 2.164787 2.837370 4.821717 1.084551 5.678698 3.400790 6.168449 2.133559 6.864814 3.878734 5.164704 7.034546 3.358803 6.549288 4.079638 5.123299 2.562369 2.733348 3.924272 4.284710 0.000000 2.982074 4.491291 8.782330 3.886663 3.755833 5.872077 3.098109 2.167478 4.731322 3.594574 3.400254 5.834127 1.085261 5.273466 3.877652 7.121172 2.131047 6.663058 5.218236 3.358222 7.436124 5.064647 3.980645 2.470684 4.462071 4.160663 3.108755 4.311029 5.874383 0.000000 2.994715 6.263809 4.490231 2.882669 2.890118 3.194956 3.472571 3.222627 2.168376 4.781998 3.177721 3.401395 4.326142 1.085027 4.239795 3.878208 5.165298 2.130463 3.056026 5.093055 3.357588 3.035096 4.134481 4.279442 5.186709 5.129991 5.461781 2.815347 4.313686 4.832859 0.000000 5.058451 2.594727 7.708337 6.464538 5.920085 7.427246 6.368617 3.431737 5.296735 6.108694 2.171433 6.232284 3.875705 5.115382 1.083294 6.904280 3.405290 5.905351 7.317498 2.143423 6.730052 6.573317 7.319283 6.537067 7.088949 5.840957 6.368816 2.480382 6.692367 4.960544 4.695883 0.000000 5.046561 9.854993 2.593771 6.339390 7.220462 6.792574 6.094956 6.316169 3.431869 5.298530 6.255056 2.171556 7.655162 3.876353 7.516227 1.083170 8.726675 3.405581 6.056018 8.628926 2.143459 7.413827 5.889308 7.110218 4.983470 5.117222 6.390309 5.395963 2.478938 8.001610 4.960956 7.762713 0.000000 5.031288 2.594191 10.230636 5.836348 5.210950 7.441743 5.404306 3.432758 6.492945 5.696315 3.876758 7.653709 2.170178 6.746973 3.405027 8.826037 1.083236 8.042902 7.124279 2.144762 8.959734 6.335676 6.381007 4.815888 6.696681 5.936057 5.218561 4.960682 7.795876 2.475624 6.113493 4.283709 9.740896 0.000000 5.035680 8.187364 2.594364 4.871721 5.023859 4.253291 5.570951 5.495212 3.432571 6.538851 5.108095 3.877284 6.718977 2.169208 6.050089 3.405608 7.473288 1.083121 4.401952 7.148848 2.144975 4.631056 5.919751 6.526288 6.706967 6.700234 7.424545 4.335234 4.961473 7.273795 2.474387 6.144106 4.284007 8.463738 0.000000 3.980055 9.027197 5.657248 2.127429 3.232140 2.156670 2.839818 5.325255 3.658623 5.161814 6.088934 4.292643 6.014246 3.577153 7.292285 4.789972 7.228431 4.151415 1.078256 7.758802 4.697999 3.155033 2.544656 3.707195 4.904812 5.997786 5.696275 5.966864 4.815529 5.830019 3.625362 8.013236 5.579606 7.910564 4.589608 0.000000 5.370855 7.136186 7.386578 3.136832 2.102234 2.151578 4.491232 5.254837 5.414755 7.156937 5.588227 6.682121 5.488695 4.554511 6.107151 7.175634 6.015417 5.226856 3.141135 6.282511 6.515350 1.078917 5.194068 4.752292 7.519834 7.849245 7.424056 5.794171 7.470155 5.618892 3.607252 6.659464 8.221463 6.509991 5.003277 4.169652 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3332129 0.1781511 0.1548852 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= 1.04D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 7.29D-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 -1272.52466697059 -1272.52466697 1 1.268057078894e+03 -6.739094329939e+03 2.321830112146e+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 5.1512 240.69 0.0022 0.000 78 83 0.10817 79 84 -0.25836 79 85 -0.16156 80 85 0.14147 81 86 0.14978 82 83 0.53008 82 86 0.16608 -1272.33536539 2 Singlet-A 5.2163 237.69 0.0038 0.000 78 83 -0.13430 78 85 -0.17019 79 84 -0.12097 80 83 -0.24426 80 84 0.14248 80 85 -0.18778 81 83 0.31738 81 84 0.25119 81 85 -0.16823 81 86 -0.10838 82 84 -0.16455 82 86 0.23792 3 Singlet-A 5.4832 226.11 0.0342 0.000 78 83 0.13784 79 84 -0.10007 81 86 0.11732 82 83 -0.34402 82 84 0.38215 82 85 -0.31431 82 86 0.23220 4 Singlet-A 5.5266 224.34 0.0539 0.000 79 83 0.11299 79 84 0.10073 81 83 0.15641 81 85 -0.11596 81 86 -0.11969 82 84 0.48309 82 85 0.36939 82 86 -0.14874 5 Singlet-A 5.5959 221.56 0.0090 0.000 78 83 0.13021 79 84 -0.10855 80 83 -0.10157 80 85 0.12191 81 84 -0.26932 81 86 0.15386 82 83 -0.20284 82 84 -0.13954 82 85 0.44043 82 86 0.28081 6 Singlet-A 5.6378 219.92 0.0499 0.000 80 83 0.11605 81 83 0.51723 81 84 -0.24866 81 86 0.16508 82 84 -0.12984 82 86 -0.25741 7 Singlet-A 5.7309 216.34 0.0225 0.000 78 83 0.17952 80 83 -0.24901 80 85 0.13188 81 84 0.42428 81 85 0.22251 81 86 0.26564 82 85 0.11014 82 86 -0.23458 8 Singlet-A 5.7891 214.17 0.0248 0.000 79 83 0.24068 80 83 0.42615 80 84 0.20908 81 84 0.14709 81 85 0.33189 82 86 0.19855 9 Singlet-A 5.8366 212.42 0.0367 0.000 78 83 0.20184 79 83 -0.24372 79 84 0.10405 80 83 -0.19128 80 84 0.34754 81 85 0.33608 81 86 -0.30088 10 Singlet-A 5.8997 210.15 0.0447 0.000 78 83 -0.20950 78 84 -0.11740 79 83 -0.28077 80 84 0.34587 80 85 0.34341 81 85 -0.18620 81 86 0.15667 82 87 0.16928 PT34084.900S Mon Jul 26 20:38:57 2021 GINC-BELVIS28 PAULAPLA 26-Jul-2021 0 Electronic spectrum flusilazole CONF55 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1272.524667 RMSD=4.810e-09 PG=C01 [X(C16H15F2N3Si1)] 0 0.2544012589 0.43543129 1.4216320237 0 5.339744699 -0.7449234627 -1.5995297796 0 -4.2491628235 -3.1862419189 -0.2873083285 0 -0.8933077725 2.3830686707 -0.3025603555 0 -0.1261463244 2.430653419 -1.4253525326 0 -2.3201205897 2.4171178103 -1.9717417804 0 -0.3111505222 2.2259065317 1.0282141916 0 1.823584928 0.05861882 0.4451717988 0 -1.1277128634 -0.7281828078 0.8940135076 0 0.5696709791 0.3587662765 3.2669635004 0 2.005329639 -1.1585065154 -0.2304316762 0 -1.8842493896 -1.4406654565 1.8383392235 0 2.8722671864 0.9941943377 0.4099333397 0 -1.4617631038 -0.87472569 -0.464567763 0 3.1843877957 -1.4406531405 -0.9215712652 0 -2.9366752954 -2.2720131064 1.4525716014 0 4.0591941039 0.7348620668 -0.2730108618 0 -2.5095865163 -1.6970610821 -0.873079232 0 -2.1891886198 2.3626965627 -0.6482787781 0 4.181784461 -0.4816272461 -0.9240131971 0 -3.2209453922 -2.3760255809 0.1023009229 0 -1.0291662215 2.4524242369 -2.3942937365 0 -1.0781078287 2.5154184219 1.7497772249 0 0.5156297445 2.9321595845 1.1288117346 0 -0.3277727967 0.6208744477 3.8349260809 0 0.8909639305 -0.6420652632 3.5695655135 0 1.3617015186 1.0636342623 3.5385982885 0 1.2198874063 -1.9059440517 -0.2284782437 0 -1.6599953334 -1.3563765779 2.8960997024 0 2.772542601 1.9500653781 0.9140739462 0 -0.9003779893 -0.3468579168 -1.228429714 0 3.3283480226 -2.3769864898 -1.4470055504 0 -3.5222082865 -2.8257814004 2.1762769142 0 4.8686147819 1.4539837435 -0.3062119177 0 -2.7715702903 -1.8118018116 -1.9177561316 0 -2.9854872572 2.3160022169 0.0772303059 0 -0.7437152007 2.5036474425 -3.433502516 Gaussian 16 26-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=Water) 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/water/CONF55/opt- #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point flusilazole CONF55 water 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 1876.7092278831 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 -0.0376938944 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.031697 0.000000 6.026532 9.981438 0.000000 2.843126 7.093476 6.502247 0.000000 3.497292 6.323811 7.060023 1.360685 0.000000 4.697896 8.295214 6.160857 2.196160 2.261028 0.000000 1.918444 6.903875 6.821282 1.461016 2.469036 3.615558 0.000000 1.886213 4.146066 6.924154 3.652900 3.595394 5.345492 3.097446 0.000000 1.882185 6.931525 4.145000 3.341649 4.044854 4.418971 3.067805 3.087179 0.000000 1.873638 6.903223 6.958526 4.356559 5.176360 6.327064 3.045334 3.102402 3.113432 0.000000 2.887162 3.628196 6.575228 4.577123 4.342015 5.875948 4.290049 1.403875 3.356413 4.073697 0.000000 2.875276 8.030510 3.627427 4.492923 5.360011 5.439595 4.071203 4.235186 1.404183 3.361644 4.414550 0.000000 2.861638 3.626419 8.287156 4.076294 3.797654 5.887103 3.468939 1.405801 4.381867 3.724022 2.407440 5.531124 0.000000 2.866964 6.896774 3.625483 3.310984 3.692223 3.720831 3.628530 3.534441 1.406701 4.424088 3.486558 2.408768 4.800149 0.000000 4.194653 2.364155 7.662052 5.624200 5.118637 6.803298 5.428085 2.442865 4.732671 5.255329 1.395514 5.771325 2.792634 4.702749 0.000000 4.184995 8.952455 2.363392 5.378255 6.188424 5.839008 5.225394 5.395070 2.442897 4.744205 5.338147 1.395549 6.745296 2.793421 6.617789 0.000000 4.175874 2.364155 9.187168 5.219649 4.660544 6.812586 4.797532 2.443571 5.514204 4.984941 2.793746 6.671974 1.393722 5.753993 2.432855 7.807760 0.000000 4.177661 7.940170 2.363665 4.425529 4.798314 4.262561 4.882388 4.857630 2.443546 5.554116 4.592113 2.794383 6.152506 1.393216 5.699951 2.433439 7.030164 0.000000 3.737648 8.200428 5.929967 1.341359 2.205585 1.331037 2.521184 4.754657 3.613714 5.191933 5.492490 4.554319 5.348920 3.323221 6.589043 5.143233 6.467840 4.078581 0.000000 4.665553 1.366206 8.877004 5.860823 5.224078 7.195500 5.597177 2.779863 5.617542 5.596241 2.382473 6.734026 2.381659 5.675848 1.383668 7.715316 1.385164 6.801053 6.982514 0.000000 4.660789 8.879309 1.365825 5.313265 5.917404 5.299751 5.522862 5.611804 2.779176 5.644727 5.376524 2.382327 6.969954 2.381169 6.553742 1.383784 7.925838 1.385060 4.907482 7.709895 0.000000 4.503010 7.170614 6.826589 2.097288 1.324676 1.358808 3.504343 4.683061 4.575908 6.244159 5.189343 5.813991 5.021086 3.870518 5.922753 6.384142 5.774190 4.660898 2.098159 6.158278 5.860956 0.000000 2.491908 7.939554 6.834781 2.064887 3.315851 3.924533 1.092105 4.019662 3.354958 3.109369 5.189079 4.038355 4.440131 4.067381 6.399646 5.144133 5.801200 5.164638 2.647357 6.617999 5.588574 4.144839 0.000000 2.527377 6.651081 7.883114 2.082170 2.680884 4.233223 1.092007 3.230379 4.019180 3.346187 4.560734 5.038298 3.134683 4.576168 5.517955 6.253531 4.398872 5.881257 3.286089 5.413753 6.572104 3.876701 1.760475 0.000000 2.489438 7.969910 6.845747 4.532544 5.566550 6.396353 3.233270 4.053999 3.332991 1.093932 5.013651 3.264801 4.702148 4.691311 6.261744 4.566266 6.011124 5.683173 5.157319 6.648242 5.593241 6.530674 2.915501 3.657379 0.000000 2.485926 6.820687 6.911528 5.227659 5.951917 7.097588 4.016069 3.335053 3.352768 1.093829 3.993557 3.367004 4.072614 4.675862 5.105668 4.667892 5.167108 5.693316 6.025458 5.572027 5.651225 6.987874 4.142291 4.344334 1.775036 0.000000 2.470283 6.745077 8.011293 4.645479 5.359407 6.763991 3.232853 3.285221 4.049891 1.094503 4.422415 4.438310 3.474935 5.268257 5.430171 5.827014 4.681124 6.486232 5.641482 5.500509 6.681321 6.545548 3.355626 3.164537 1.771488 1.769735 0.000000 3.022758 4.494550 5.617218 4.781915 4.695785 5.853161 4.582089 2.162814 2.856280 4.215425 1.084245 3.758176 3.398342 2.882776 2.134511 4.498550 3.877822 3.790530 5.478989 3.359357 4.477878 5.361378 5.361224 5.073999 5.029047 4.016306 4.798893 0.000000 3.008246 8.341518 4.492915 4.980230 5.947204 6.194425 4.259241 4.488273 2.164787 2.837370 4.821717 1.084551 5.678698 3.400790 6.168449 2.133559 6.864814 3.878734 5.164704 7.034546 3.358803 6.549288 4.079638 5.123299 2.562369 2.733348 3.924272 4.284710 0.000000 2.982074 4.491291 8.782330 3.886663 3.755833 5.872077 3.098109 2.167478 4.731322 3.594574 3.400254 5.834127 1.085261 5.273466 3.877652 7.121172 2.131047 6.663058 5.218236 3.358222 7.436124 5.064647 3.980645 2.470684 4.462071 4.160663 3.108755 4.311029 5.874383 0.000000 2.994715 6.263809 4.490231 2.882669 2.890118 3.194956 3.472571 3.222627 2.168376 4.781998 3.177721 3.401395 4.326142 1.085027 4.239795 3.878208 5.165298 2.130463 3.056026 5.093055 3.357588 3.035096 4.134481 4.279442 5.186709 5.129991 5.461781 2.815347 4.313686 4.832859 0.000000 5.058451 2.594727 7.708337 6.464538 5.920085 7.427246 6.368617 3.431737 5.296735 6.108694 2.171433 6.232284 3.875705 5.115382 1.083294 6.904280 3.405290 5.905351 7.317498 2.143423 6.730052 6.573317 7.319283 6.537067 7.088949 5.840957 6.368816 2.480382 6.692367 4.960544 4.695883 0.000000 5.046561 9.854993 2.593771 6.339390 7.220462 6.792574 6.094956 6.316169 3.431869 5.298530 6.255056 2.171556 7.655162 3.876353 7.516227 1.083170 8.726675 3.405581 6.056018 8.628926 2.143459 7.413827 5.889308 7.110218 4.983470 5.117222 6.390309 5.395963 2.478938 8.001610 4.960956 7.762713 0.000000 5.031288 2.594191 10.230636 5.836348 5.210950 7.441743 5.404306 3.432758 6.492945 5.696315 3.876758 7.653709 2.170178 6.746973 3.405027 8.826037 1.083236 8.042902 7.124279 2.144762 8.959734 6.335676 6.381007 4.815888 6.696681 5.936057 5.218561 4.960682 7.795876 2.475624 6.113493 4.283709 9.740896 0.000000 5.035680 8.187364 2.594364 4.871721 5.023859 4.253291 5.570951 5.495212 3.432571 6.538851 5.108095 3.877284 6.718977 2.169208 6.050089 3.405608 7.473288 1.083121 4.401952 7.148848 2.144975 4.631056 5.919751 6.526288 6.706967 6.700234 7.424545 4.335234 4.961473 7.273795 2.474387 6.144106 4.284007 8.463738 0.000000 3.980055 9.027197 5.657248 2.127429 3.232140 2.156670 2.839818 5.325255 3.658623 5.161814 6.088934 4.292643 6.014246 3.577153 7.292285 4.789972 7.228431 4.151415 1.078256 7.758802 4.697999 3.155033 2.544656 3.707195 4.904812 5.997786 5.696275 5.966864 4.815529 5.830019 3.625362 8.013236 5.579606 7.910564 4.589608 0.000000 5.370855 7.136186 7.386578 3.136832 2.102234 2.151578 4.491232 5.254837 5.414755 7.156937 5.588227 6.682121 5.488695 4.554511 6.107151 7.175634 6.015417 5.226856 3.141135 6.282511 6.515350 1.078917 5.194068 4.752292 7.519834 7.849245 7.424056 5.794171 7.470155 5.618892 3.607252 6.659464 8.221463 6.509991 5.003277 4.169652 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3332129 0.1781511 0.1548852 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= 1.01D-06 NBF= 1001 NBsUse= 997 1.00D-06 EigRej= 9.20D-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 -1272.52908975158 -1272.59629945829 -0.067209706712 -1272.59636531698 -0.000065858690 -1272.59663358346 -0.000268266479 -1272.59665809761 -0.000024514151 -1272.59666141955 -0.000003321942 -1272.59666184262 -0.000000423068 -1272.59666188302 -0.000000040404 -1272.59666188641 -0.000000003383 -1272.59666188645 -0.000000000048 -1272.59666188655 -0.000000000095 -1272.59666189 11 1.267709296642e+03 -6.739261152325e+03 2.322272721868e+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. PT29304.100S Mon Jul 26 21:09:32 2021 GINC-BELVIS28 PAULAPLA 26-Jul-2021 0 Single Point flusilazole CONF55water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1272.5966619 RMSD=5.733e-09 Dipole=0.1240212,0.3329314,2.6332806 Quadrupole=-13.0258977,3.4073449,9.6185529,1.5568659,-4.7595542,7.6956585 PG=C01 [X(C16H15F2N3Si1)] 0 0.2544012589 0.43543129 1.4216320237 0 5.339744699 -0.7449234627 -1.5995297796 0 -4.2491628235 -3.1862419189 -0.2873083285 0 -0.8933077725 2.3830686707 -0.3025603555 0 -0.1261463244 2.430653419 -1.4253525326 0 -2.3201205897 2.4171178103 -1.9717417804 0 -0.3111505222 2.2259065317 1.0282141916 0 1.823584928 0.05861882 0.4451717988 0 -1.1277128634 -0.7281828078 0.8940135076 0 0.5696709791 0.3587662765 3.2669635004 0 2.005329639 -1.1585065154 -0.2304316762 0 -1.8842493896 -1.4406654565 1.8383392235 0 2.8722671864 0.9941943377 0.4099333397 0 -1.4617631038 -0.87472569 -0.464567763 0 3.1843877957 -1.4406531405 -0.9215712652 0 -2.9366752954 -2.2720131064 1.4525716014 0 4.0591941039 0.7348620668 -0.2730108618 0 -2.5095865163 -1.6970610821 -0.873079232 0 -2.1891886198 2.3626965627 -0.6482787781 0 4.181784461 -0.4816272461 -0.9240131971 0 -3.2209453922 -2.3760255809 0.1023009229 0 -1.0291662215 2.4524242369 -2.3942937365 0 -1.0781078287 2.5154184219 1.7497772249 0 0.5156297445 2.9321595845 1.1288117346 0 -0.3277727967 0.6208744477 3.8349260809 0 0.8909639305 -0.6420652632 3.5695655135 0 1.3617015186 1.0636342623 3.5385982885 0 1.2198874063 -1.9059440517 -0.2284782437 0 -1.6599953334 -1.3563765779 2.8960997024 0 2.772542601 1.9500653781 0.9140739462 0 -0.9003779893 -0.3468579168 -1.228429714 0 3.3283480226 -2.3769864898 -1.4470055504 0 -3.5222082865 -2.8257814004 2.1762769142 0 4.8686147819 1.4539837435 -0.3062119177 0 -2.7715702903 -1.8118018116 -1.9177561316 0 -2.9854872572 2.3160022169 0.0772303059 0 -0.7437152007 2.5036474425 -3.433502516