Gaussian 16 GINC-BELVIS23 PAULAPLA Optimization flusilazole CONF40 water EM64L-G16RevC.01 27-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-2587852/Gau-27930.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2587852/" chk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/water/CONF40/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 CONF40 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 1.9115 1.8733 1.8791 1.8709 1.342 1.3411 1.3325 1.4493 1.332 1.3099 1.3145 1.3432 1.0911 1.0894 1.3975 1.3961 1.3979 1.3976 1.0913 1.0912 1.0914 1.3863 1.0837 1.3875 1.0836 1.388 1.0835 1.3877 1.0834 1.3812 1.0821 1.3809 1.0822 1.3805 1.0822 1.3806 1.0821 1.0791 1.0789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 106.5912 108.3848 108.4704 109.4302 111.655 112.1007 121.4838 109.6215 128.4335 102.4771 101.8283 111.1655 112.7392 110.0231 109.003 107.6003 106.0612 121.1037 120.8818 117.822 120.8076 121.5166 117.6332 110.8007 111.4791 111.6344 107.5438 107.3173 107.8654 121.6534 120.4467 117.8998 121.716 120.2943 117.9896 121.6414 120.3904 117.9681 121.7529 120.669 117.5779 118.2784 121.1575 120.564 118.3347 121.103 120.5622 118.2609 121.1344 120.6045 118.304 121.0892 120.6068 110.6338 123.1245 126.2288 118.8139 118.845 122.3409 118.8895 118.8526 122.258 115.4288 121.3892 123.1801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39.2627 162.0058 -79.829 -78.4349 44.3082 162.4734 159.6259 -77.631 40.5342 -78.7974 96.0502 38.2079 -146.9445 162.9098 -22.2425 150.6596 -31.7728 34.7909 -147.6416 -89.6513 87.9162 62.2714 -177.9933 -57.2808 179.4348 -60.8299 59.8825 -57.3676 62.3678 -176.9198 173.5241 0.696 -94.95 140.1791 25.5823 76.416 -48.455 -163.0517 -1.0875 -179.8586 -173.2759 7.9529 -0.1045 179.409 0.937 179.6611 -0.5156 179.9806 174.4127 -5.6199 -0.5878 179.3796 -174.6975 5.1508 0.3147 -179.837 177.9455 -2.1662 0.2861 -179.8256 -178.0509 1.7893 -0.4091 179.4311 0.3545 -179.7652 -179.6137 0.2667 0.0237 179.9515 -179.867 0.0608 0.1788 -179.9427 -179.6731 0.2054 0.2166 -179.7686 -179.6283 0.3865 -179.9652 0.1706 0.1537 -179.7105 179.7489 -0.2318 -0.1794 179.84 179.7043 -0.4315 -0.1749 179.6893 -179.8663 0.1143 0.1189 -179.9004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1899.3571451132 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= 9.83D-07 NBFU= 580 Berny optimization. local minimum Step number 24 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00296 0.00584 0.00808 0.01114 0.01655 0.01788 0.01937 0.02096 0.02153 0.02191 0.02221 0.02248 0.02257 0.02276 0.02292 0.02294 0.02302 0.02306 0.02307 0.02329 0.02347 0.02382 0.02392 0.02668 0.02711 0.03862 0.04986 0.05259 0.05343 0.06014 0.06075 0.06352 0.06841 0.07064 0.09462 0.12327 0.12972 0.14896 0.15365 0.15844 0.15952 0.15979 0.16000 0.16002 0.16004 0.16012 0.16027 0.16054 0.16163 0.16298 0.16855 0.19334 0.19823 0.20949 0.21364 0.21527 0.21919 0.22040 0.22791 0.23160 0.23394 0.23865 0.24147 0.24656 0.25002 0.25021 0.26311 0.28815 0.32264 0.34628 0.34655 0.34675 0.34890 0.35112 0.35585 0.35609 0.35652 0.35690 0.35735 0.35748 0.35778 0.36034 0.36118 0.36331 0.40935 0.41814 0.43033 0.43063 0.43382 0.43852 0.46322 0.46477 0.47790 0.47915 0.48045 0.48759 0.48779 0.50071 0.52633 0.54824 0.56852 0.59372 0.60439 0.63483 -4.25377481e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.62271 3.55653 3.56894 3.53908 2.58125 2.58111 2.57104 2.76687 2.53659 2.50198 2.51633 2.56837 2.06411 2.06092 2.65821 2.65319 2.65320 2.65741 2.06810 2.06703 2.06727 2.63224 2.04975 2.63688 2.04861 2.63747 2.04947 2.63372 2.05046 2.61787 2.04686 2.61472 2.04709 2.61450 2.04684 2.61738 2.04695 2.03720 2.03864 1.89798 1.86833 1.87466 1.91378 1.95502 1.95090 2.12451 1.90948 2.24389 1.79394 1.79036 1.97461 1.92706 1.92186 1.88988 1.87204 1.87489 2.10830 2.11563 2.05889 2.13114 2.09506 2.05680 1.91784 1.93800 1.94204 1.88520 1.88683 1.89224 2.12111 2.10151 2.06056 2.12195 2.09814 2.06309 2.12090 2.09999 2.06229 2.12282 2.10204 2.05830 2.05934 2.12635 2.09749 2.05997 2.12604 2.09717 2.05909 2.12656 2.09753 2.05898 2.12670 2.09749 1.92783 2.14449 2.21083 2.06729 2.06887 2.14703 2.06954 2.06782 2.14583 2.00308 2.12394 2.15614 0.87964 3.00080 -1.21489 -1.18672 0.93444 3.00194 2.99877 -1.16326 0.90424 -1.16312 1.94902 0.87437 -2.29668 3.05085 -0.12020 2.37592 -0.78698 0.31986 -2.84304 -1.85901 1.26128 1.05261 3.13718 -1.03655 3.13559 -1.06303 1.04643 -0.99184 1.09273 -3.08100 3.04808 0.00808 -1.71284 2.42839 0.40993 1.30611 -0.83584 -2.85430 -0.01295 3.13690 -3.04400 0.10586 -0.00078 3.13364 0.01155 -3.13869 -0.00664 -3.14091 3.11108 -0.03493 -0.00199 3.13518 -3.11270 0.02985 0.00024 -3.14039 3.12514 -0.02056 0.00440 -3.14129 -3.12533 0.02324 -0.00415 -3.13876 0.00185 -3.14056 -3.13542 0.00535 -0.00096 3.13736 -3.13853 -0.00021 0.00156 -3.13964 -3.14098 0.00101 0.00046 -3.13669 3.13524 -0.00191 3.13981 0.00006 -0.00098 -3.14073 3.13775 -0.00302 -0.00063 -3.14140 -3.14148 -0.00174 -0.00028 3.13947 -3.13751 0.00326 -0.00028 3.14049 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 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 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-0.00005 -0.00006 -0.00004 -0.00005 0.00007 0.00004 0.00006 0.00002 -0.00005 -0.00006 -0.00005 -0.00005 0.00004 0.00005 0.00004 0.00005 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00003 -0.00004 -0.00003 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00001 -0.00000 0.00002 -0.00000 0.00002 0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00002 3.62272 3.55652 3.56894 3.53908 2.58125 2.58111 2.57105 2.76686 2.53660 2.50198 2.51632 2.56838 2.06411 2.06092 2.65821 2.65319 2.65320 2.65741 2.06810 2.06703 2.06727 2.63224 2.04975 2.63687 2.04862 2.63748 2.04947 2.63372 2.05046 2.61787 2.04686 2.61472 2.04709 2.61450 2.04684 2.61737 2.04694 2.03719 2.03864 1.89796 1.86838 1.87462 1.91376 1.95503 1.95094 2.12449 1.90951 2.24388 1.79391 1.79035 1.97464 1.92707 1.92183 1.88989 1.87203 1.87488 2.10827 2.11566 2.05890 2.13111 2.09509 2.05680 1.91783 1.93803 1.94201 1.88521 1.88682 1.89224 2.12111 2.10150 2.06057 2.12195 2.09813 2.06309 2.12090 2.10000 2.06229 2.12282 2.10204 2.05830 2.05934 2.12635 2.09750 2.05997 2.12604 2.09717 2.05909 2.12656 2.09754 2.05899 2.12670 2.09749 1.92782 2.14450 2.21083 2.06729 2.06886 2.14703 2.06954 2.06782 2.14583 2.00311 2.12392 2.15613 0.87957 3.00078 -1.21493 -1.18678 0.93444 3.00191 2.99867 -1.16330 0.90417 -1.16338 1.94874 0.87413 -2.29693 3.05065 -0.12041 2.37610 -0.78680 0.32006 -2.84284 -1.85883 1.26145 1.05269 3.13729 -1.03644 3.13562 -1.06297 1.04649 -0.99180 1.09279 -3.08093 3.04814 0.00814 -1.71293 2.42826 0.40982 1.30602 -0.83598 -2.85442 -0.01306 3.13688 -3.04410 0.10584 -0.00077 3.13360 0.01166 -3.13868 -0.00672 -3.14094 3.11102 -0.03499 -0.00204 3.13513 -3.11263 0.02989 0.00030 -3.14037 3.12509 -0.02061 0.00436 -3.14134 -3.12529 0.02329 -0.00411 -3.13871 0.00185 -3.14054 -3.13542 0.00537 -0.00094 3.13738 -3.13850 -0.00018 0.00152 -3.13967 -3.14098 0.00102 0.00046 -3.13670 3.13523 -0.00193 3.13981 0.00009 -0.00099 -3.14071 3.13775 -0.00300 -0.00063 -3.14138 -3.14146 -0.00174 -0.00027 3.13945 -3.13752 0.00323 -0.00028 3.14047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001119 0.000254 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.214302e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 22 7 8 9 10 20 21 5 7 19 22 19 22 23 24 11 13 12 14 25 26 27 15 28 16 29 17 30 18 31 20 32 21 33 20 34 21 35 36 37 1.9171 1.882 1.8886 1.8728 1.3659 1.3659 1.3605 1.4642 1.3423 1.324 1.3316 1.3591 1.0923 1.0906 1.4067 1.404 1.404 1.4062 1.0944 1.0938 1.094 1.3929 1.0847 1.3954 1.0841 1.3957 1.0845 1.3937 1.0851 1.3853 1.0831 1.3837 1.0833 1.3835 1.0831 1.3851 1.0832 1.078 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 108.7461 107.0477 107.4103 109.6517 112.0143 111.7783 121.7253 109.4054 128.5655 102.7849 102.5799 113.1368 110.4121 110.1145 108.2819 107.2602 107.4231 120.7967 121.2169 117.9658 122.1051 120.0379 117.8462 109.8842 111.039 111.2704 108.0142 108.1072 108.4174 121.5306 120.4078 118.0612 121.5787 120.2144 118.2065 121.5188 120.3207 118.1604 121.6288 120.4379 117.9321 117.9916 121.8309 120.1776 118.0277 121.813 120.159 117.9772 121.8429 120.1799 117.9711 121.8511 120.1774 110.4566 122.8702 126.6714 118.4469 118.5372 123.0158 118.5761 118.4771 122.9467 114.7682 121.6927 123.5378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 50.3996 171.9332 -69.6079 -67.9943 53.5393 171.9982 171.8166 -66.6498 51.8091 -66.6416 111.6706 50.0976 -131.5901 174.8009 -6.8868 136.1299 -45.0907 18.3266 -162.8939 -106.5133 72.2662 60.3102 179.7472 -59.3898 179.6559 -60.9071 59.9559 -56.8283 62.6088 -176.5283 174.6422 0.463 -98.1386 139.1367 23.4875 74.8343 -47.8904 -163.5396 -0.7422 179.731 -174.4081 6.0651 -0.0449 179.5442 0.662 -179.8335 -0.3805 -179.9611 178.2516 -2.0015 -0.1142 179.6327 -178.3448 1.7104 0.0138 -179.931 179.0572 -1.1777 0.2522 -179.9827 -179.0685 1.3314 -0.2378 -179.8379 0.1062 -179.9406 -179.6464 0.3068 -0.0547 179.7577 -179.8244 -0.0119 0.0894 -179.8881 -179.9646 0.0579 0.0264 -179.7192 179.6361 -0.1094 179.8978 0.0035 -0.0561 -179.9504 179.7798 -0.173 -0.0359 -179.9887 -179.9937 -0.0995 -0.0159 179.8784 -179.766 0.1868 -0.016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0388098154 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 5.985237 0.000000 5.997547 9.924272 0.000000 2.784721 6.184925 7.105695 0.000000 3.585710 5.511722 8.262350 1.332463 0.000000 4.507773 6.192555 7.351550 2.176288 2.242960 0.000000 1.911479 6.692189 6.866911 1.449286 2.427544 3.584022 0.000000 1.873333 4.116212 6.864273 3.179856 3.361913 4.344079 3.034482 0.000000 1.879121 6.894819 4.119007 3.633931 4.714985 4.774835 3.074183 3.063092 0.000000 1.870866 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5.063035 3.876924 6.689924 1.083150 5.986889 3.405457 7.427017 5.101828 2.144963 7.087641 4.364252 6.582206 5.917908 7.424353 6.681299 6.719486 2.474717 4.292889 4.961101 7.258349 0.000000 5.061955 7.676551 2.594566 6.327295 7.203675 6.414224 6.328310 5.289526 3.432076 6.127975 5.069474 2.171221 6.245338 3.875180 5.853555 1.083274 6.906835 3.405026 5.806274 6.704007 2.143372 7.194354 6.510409 7.295411 6.379817 5.875564 7.109270 4.624064 2.479056 6.726253 4.959788 6.069395 0.000000 5.044160 2.594030 9.867879 6.440880 6.130360 7.607723 6.123634 3.431880 6.319617 5.294811 3.876696 6.264219 2.171704 7.659314 3.405745 7.528290 1.083140 8.734369 7.310235 2.143376 8.640118 6.886908 7.118506 5.918098 6.387040 5.102017 4.988097 4.960963 5.406595 2.479244 8.003903 4.283926 7.777126 0.000000 5.033694 10.208980 2.594299 5.633518 6.950590 6.117587 5.336043 6.485167 3.433451 5.724642 6.715614 3.876456 7.659786 2.170038 8.009163 3.404862 8.825383 1.083197 5.048468 8.941335 2.144766 7.124720 4.756805 6.344315 5.247001 5.987310 6.716255 6.065278 4.960196 7.817038 2.473894 8.417293 4.283631 9.748099 0.000000 3.630945 7.835333 5.250797 2.129483 3.232967 2.156364 2.852278 4.531024 3.134133 5.222526 4.296340 3.891338 5.900717 2.946118 5.506721 4.400990 6.846802 3.582930 1.078037 6.643338 4.236452 3.156038 2.765645 3.830103 5.231553 5.933396 5.801831 3.427555 4.508134 6.405371 2.956609 5.750048 5.266260 7.886837 4.028332 0.000000 5.519552 6.261505 8.876210 3.137334 2.101793 2.152013 4.491653 5.065390 6.128120 7.149380 4.254023 6.553299 5.991294 6.677740 4.557269 7.418689 6.226504 7.529502 3.142543 5.562941 7.838653 1.078801 5.167749 4.641043 7.628306 7.890306 7.177296 3.777347 6.478148 6.789903 6.701429 4.386959 7.966596 7.137262 8.147117 4.170372 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3319399 0.1793476 0.1566928 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= 597 595 596 597 597 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 1882.3985097514 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 -0.0380186721 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 1885.0019513558 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 -0.0385162825 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 1882.9243551630 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 -0.0382887812 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 1882.8216827966 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 -0.0382867082 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 1882.5187362464 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 -0.0382688199 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 1881.7406896786 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 -0.0382132385 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 1880.4636047119 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 -0.0381323117 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 1879.2264499980 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 -0.0380596257 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 1879.5565549031 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 -0.0380887910 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 1879.7044678673 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 -0.0381020341 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 1879.9539878673 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 -0.0381402065 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 1879.9756217478 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 -0.0381477395 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 1879.7784585566 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 -0.0381614287 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 1877.6459750842 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 -0.0381565734 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 1879.3015494161 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 -0.0381962447 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 1879.5816870734 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 -0.0382194691 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 1878.9282831009 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 -0.0382297686 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 1879.1173887837 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 -0.0382447646 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 1879.3672776300 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 -0.0382611967 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 1879.3881358248 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 -0.0382670084 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 1879.3596323723 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 -0.0382626000 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 1879.3382988140 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 -0.0382590391 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 1879.3357187307 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 -0.0382580807 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= 1.05D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 8.15D-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 -1271.99585044472 -1272.22508207799 -0.229231633275 -1272.49036808025 -0.265286002262 -1272.51123417316 -0.020866092909 -1272.52043308224 -0.009198909080 -1272.52084216181 -0.000409079566 -1272.52089468558 -0.000052523773 -1272.52089727141 -0.000002585825 -1272.52089747994 -0.000000208532 -1272.52089749538 -0.000000015444 -1272.52089749704 -0.000000001662 -1272.52089749707 -0.000000000023 -1272.52089749713 -0.000000000066 -1272.52089749717 -0.000000000035 -1272.52089749722 -0.000000000047 -1272.52089750 15 1.268661317587e+03 -6.784603861094e+03 2.344093420992e+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. -1.24315132e+00 -2.66718120e-01 2.17763322e+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 -0.000465663 -0.000163769 0.004066669 0.013297565 -0.001057476 -0.009563988 -0.011903914 -0.011229957 -0.004187204 -0.009274841 -0.003450405 0.009408518 0.016150263 0.009675292 0.004979785 -0.002804615 -0.000727194 -0.014795008 -0.001701682 -0.000023296 0.008478253 -0.003086030 -0.000191506 0.002508569 0.002775509 0.002602343 0.001091732 0.000250027 0.000259340 0.001585741 -0.004931736 -0.001629835 -0.002874735 0.005025864 -0.001723731 -0.000262755 0.001342674 0.001182782 0.005554071 -0.001968211 0.005122940 0.001892390 -0.000645551 -0.001261133 -0.005050149 0.001550245 -0.004847290 -0.001488523 0.004757402 0.000742064 0.001990397 -0.004722010 0.001421234 0.000393899 -0.015318566 -0.007937564 0.003630746 -0.008676158 0.000844209 0.006468705 0.008066855 0.007560845 0.002678774 0.010523738 0.007109385 -0.014323202 -0.000935214 -0.001244559 -0.000454501 0.001789977 0.000176017 -0.000114102 -0.002503623 0.000331794 0.000319438 0.000565849 -0.002103873 -0.000465393 0.001490174 0.001506901 -0.000553675 -0.000857471 0.000208574 0.000128196 0.000961496 0.000083249 -0.000279895 -0.000063131 0.000301813 0.000959184 0.000113744 0.000831680 -0.000207609 0.001052473 -0.000070713 -0.000963042 -0.000966206 -0.001089059 -0.000445382 0.001295656 -0.000091771 -0.000793262 -0.001225300 -0.000920102 -0.000325773 0.000776382 -0.000306173 0.001196529 0.000264030 0.000108941 -0.000183400 0.016150263 0.004907795 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1272.52452565122 -1272.52452724435 -0.000001593130 -1272.52452724439 -0.000000000040 -1272.52452726287 -0.000000018481 -1272.52452726359 -0.000000000725 -1272.52452726366 -0.000000000069 -1272.52452726381 -0.000000000146 -1272.52452726362 0.000000000189 -1272.52452726370 -0.000000000078 -1272.52452726 9 1.268058156033e+03 -6.743881312433e+03 2.323990365301e+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) PT180251.500S Tue Jul 27 19:55:47 2021 -8.76255634e-01 -7.03327572e-01 2.36625297e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1272.5245273 2.149E-9 4.009E-6 -2.8454504,-3.3577654,6.2032158,-7.3332921,-1.6712755,7.9218785 C01 [X(C16H15F2N3Si1)] -0.4447996 -0.0292718 2.5812678 0.000004073 -0.000001089 0.000000108 -0.000001461 0.000003803 -0.000004966 0.000002403 -0.000001789 0.000001299 -0.000004099 0.000009717 0.000000986 0.000009968 0.000008002 0.000006602 -0.000019227 0.000009650 0.000000675 -0.000001552 -0.000000375 -0.000003161 0.000000585 0.000003332 0.000000757 0.000002970 -0.000004006 0.000001694 0.000002040 -0.000004717 -0.000004152 -0.000003229 -0.000000775 -0.000001357 -0.000000729 0.000001957 -0.000000964 0.000000639 -0.000003155 -0.000002794 0.000002426 -0.000000637 0.000001424 -0.000001465 0.000001865 -0.000002277 0.000001447 -0.000001237 -0.000001339 0.000000961 0.000003744 -0.000004727 0.000000561 -0.000004946 0.000000109 0.000001175 -0.000016424 -0.000000674 -0.000000229 0.000005492 -0.000003982 0.000000031 -0.000001811 0.000002828 -0.000001790 -0.000006330 0.000008090 -0.000000338 -0.000000044 0.000004648 -0.000000757 -0.000000042 0.000002120 0.000002598 -0.000003375 0.000001322 0.000004326 -0.000000579 0.000000559 0.000002181 -0.000000370 0.000000056 -0.000002340 0.000000741 0.000000069 0.000001744 0.000000912 -0.000003265 0.000001851 0.000000439 -0.000002233 0.000000632 -0.000003401 0.000001231 -0.000003243 0.000004521 -0.000003003 0.000002071 0.000000126 -0.000000758 0.000000630 0.000002847 -0.000004050 0.000002464 -0.000003554 0.000003279 -0.000001755 -0.000001449 0.000002356 -0.000005563 0.000002956 0.000003491 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-BELVIS23 PAULAPLA Optimization flusilazole CONF40 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 CONF40 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/CONF40/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 1.9171 1.882 1.8886 1.8728 1.3659 1.3659 1.3605 1.4642 1.3423 1.324 1.3316 1.3591 1.0923 1.0906 1.4067 1.404 1.404 1.4062 1.0944 1.0938 1.094 1.3929 1.0847 1.3954 1.0841 1.3957 1.0845 1.3937 1.0851 1.3853 1.0831 1.3837 1.0833 1.3835 1.0831 1.3851 1.0832 1.078 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 37 108.7461 107.0477 107.4103 109.6517 112.0143 111.7783 121.7253 109.4054 128.5655 102.7849 102.5799 113.1368 110.4121 110.1145 108.2819 107.2602 107.4231 120.7967 121.2169 117.9658 122.1051 120.0379 117.8462 109.8842 111.039 111.2704 108.0142 108.1072 108.4174 121.5306 120.4078 118.0612 121.5787 120.2144 118.2065 121.5188 120.3207 118.1604 121.6288 120.4379 117.9321 117.9916 121.8309 120.1776 118.0277 121.813 120.159 117.9772 121.8429 120.1799 117.9711 121.8511 120.1774 110.4566 122.8702 126.6714 118.4469 118.5372 123.0158 118.5761 118.4771 122.9467 114.7682 121.6927 123.5378 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 50.3996 171.9332 -69.6079 -67.9943 53.5393 171.9982 171.8166 -66.6498 51.8091 -66.6416 111.6706 50.0976 -131.5901 174.8009 -6.8868 136.1299 -45.0907 18.3266 -162.8939 -106.5133 72.2662 60.3102 179.7472 -59.3898 179.6559 -60.9071 59.9559 -56.8283 62.6088 -176.5283 174.6422 0.463 -98.1386 139.1367 23.4875 74.8343 -47.8904 -163.5396 -0.7422 179.731 -174.4081 6.0651 -0.0449 179.5442 0.662 -179.8335 -0.3805 -179.9611 178.2516 -2.0015 -0.1142 179.6327 -178.3448 1.7104 0.0138 -179.931 179.0572 -1.1777 0.2522 -179.9827 -179.0685 1.3314 -0.2378 -179.8379 0.1062 -179.9406 -179.6464 0.3068 -0.0547 179.7577 -179.8244 -0.0119 0.0894 -179.8881 -179.9646 0.0579 0.0264 -179.7192 179.6361 -0.1094 179.8978 0.0035 -0.0561 -179.9504 179.7798 -0.173 -0.0359 -179.9887 -179.9937 -0.0995 -0.0159 179.8784 -179.766 0.1868 -0.016 179.9368 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00142 0.00151 0.00344 0.00492 0.00723 0.01038 0.01110 0.01122 0.01695 0.01703 0.01738 0.01744 0.02058 0.02097 0.02228 0.02253 0.02347 0.02505 0.02546 0.02574 0.02695 0.02774 0.02914 0.02928 0.03115 0.03314 0.03331 0.03621 0.03798 0.03930 0.03971 0.04124 0.05183 0.05767 0.06849 0.07307 0.08825 0.09047 0.10136 0.10345 0.10349 0.10779 0.10886 0.10912 0.11151 0.11694 0.11924 0.11946 0.12064 0.12753 0.12950 0.13088 0.14223 0.15505 0.17024 0.17087 0.17382 0.17467 0.17770 0.17885 0.17909 0.19200 0.19328 0.21113 0.21659 0.21683 0.22620 0.22681 0.25420 0.25492 0.28684 0.28861 0.31514 0.33327 0.33401 0.33775 0.34008 0.34106 0.34259 0.34449 0.35431 0.35518 0.35715 0.35751 0.36023 0.36050 0.36301 0.36321 0.36801 0.37212 0.37636 0.40245 0.40413 0.40470 0.41560 0.41744 0.42141 0.46188 0.46220 0.46374 0.46443 0.48678 0.50698 0.50756 0.54670 Angle between quadratic step and forces= 75.55 degrees. 1 2 0.00016969 0.00000002 0.00000002 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 3.62271 3.55653 3.56894 3.53908 2.58125 2.58111 2.57104 2.76687 2.53659 2.50198 2.51633 2.56837 2.06411 2.06092 2.65821 2.65319 2.65320 2.65741 2.06810 2.06703 2.06727 2.63224 2.04975 2.63688 2.04861 2.63747 2.04947 2.63372 2.05046 2.61787 2.04686 2.61472 2.04709 2.61450 2.04684 2.61738 2.04695 2.03720 2.03864 1.89798 1.86833 1.87466 1.91378 1.95502 1.95090 2.12451 1.90948 2.24389 1.79394 1.79036 1.97461 1.92706 1.92186 1.88988 1.87204 1.87489 2.10830 2.11563 2.05889 2.13114 2.09506 2.05680 1.91784 1.93800 1.94204 1.88520 1.88683 1.89224 2.12111 2.10151 2.06056 2.12195 2.09814 2.06309 2.12090 2.09999 2.06229 2.12282 2.10204 2.05830 2.05934 2.12635 2.09749 2.05997 2.12604 2.09717 2.05909 2.12656 2.09753 2.05898 2.12670 2.09749 1.92783 2.14449 2.21083 2.06729 2.06887 2.14703 2.06954 2.06782 2.14583 2.00308 2.12394 2.15614 0.87964 3.00080 -1.21489 -1.18672 0.93444 3.00194 2.99877 -1.16326 0.90424 -1.16312 1.94902 0.87437 -2.29668 3.05085 -0.12020 2.37592 -0.78698 0.31986 -2.84304 -1.85901 1.26128 1.05261 3.13718 -1.03655 3.13559 -1.06303 1.04643 -0.99184 1.09273 -3.08100 3.04808 0.00808 -1.71284 2.42839 0.40993 1.30611 -0.83584 -2.85430 -0.01295 3.13690 -3.04400 0.10586 -0.00078 3.13364 0.01155 -3.13869 -0.00664 -3.14091 3.11108 -0.03493 -0.00199 3.13518 -3.11270 0.02985 0.00024 -3.14039 3.12514 -0.02056 0.00440 -3.14129 -3.12533 0.02324 -0.00415 -3.13876 0.00185 -3.14056 -3.13542 0.00535 -0.00096 3.13736 -3.13853 -0.00021 0.00156 -3.13964 -3.14098 0.00101 0.00046 -3.13669 3.13524 -0.00191 3.13981 0.00006 -0.00098 -3.14073 3.13775 -0.00302 -0.00063 -3.14140 -3.14148 -0.00174 -0.00028 3.13947 -3.13751 0.00326 -0.00028 3.14049 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-0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00009 0.00006 0.00003 0.00010 0.00007 0.00001 0.00007 0.00004 -0.00013 -0.00017 -0.00014 -0.00017 -0.00009 -0.00012 -0.00006 -0.00001 -0.00003 0.00001 -0.00007 -0.00003 0.00039 0.00042 0.00042 0.00034 0.00037 0.00037 0.00037 0.00040 0.00041 0.00006 0.00005 -0.00024 -0.00031 -0.00029 -0.00022 -0.00029 -0.00027 -0.00010 -0.00003 -0.00012 -0.00004 0.00002 -0.00003 0.00011 0.00003 -0.00008 -0.00003 -0.00007 -0.00007 -0.00004 -0.00003 0.00009 0.00005 0.00005 0.00002 -0.00000 -0.00001 -0.00005 -0.00005 0.00000 0.00002 0.00004 0.00006 -0.00000 0.00002 -0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00003 -0.00002 0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 0.00001 -0.00003 -0.00000 0.00002 0.00003 -0.00001 0.00001 -0.00000 -0.00003 -0.00001 0.00002 0.00003 -0.00003 0.00002 -0.00002 -0.00002 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00005 -0.00003 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00009 0.00006 0.00003 0.00010 0.00007 0.00001 0.00007 0.00004 -0.00013 -0.00017 -0.00014 -0.00017 -0.00009 -0.00012 -0.00006 -0.00001 -0.00003 0.00001 -0.00007 -0.00003 0.00039 0.00042 0.00042 0.00034 0.00037 0.00037 0.00037 0.00040 0.00041 0.00006 0.00005 -0.00024 -0.00031 -0.00029 -0.00022 -0.00029 -0.00027 -0.00010 -0.00003 -0.00012 -0.00004 0.00002 -0.00003 0.00011 0.00003 -0.00008 -0.00003 -0.00007 -0.00007 -0.00004 -0.00003 0.00009 0.00005 0.00005 0.00002 -0.00000 -0.00001 -0.00005 -0.00005 0.00000 0.00002 0.00004 0.00006 -0.00000 0.00002 -0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00003 -0.00002 0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 3.62272 3.55651 3.56894 3.53907 2.58125 2.58111 2.57105 2.76686 2.53660 2.50198 2.51632 2.56838 2.06411 2.06093 2.65821 2.65319 2.65320 2.65741 2.06810 2.06703 2.06727 2.63224 2.04975 2.63688 2.04862 2.63747 2.04947 2.63372 2.05046 2.61787 2.04686 2.61472 2.04709 2.61450 2.04684 2.61737 2.04694 2.03719 2.03864 1.89795 1.86835 1.87463 1.91378 1.95503 1.95093 2.12450 1.90950 2.24389 1.79391 1.79034 1.97462 1.92708 1.92183 1.88990 1.87203 1.87487 2.10827 2.11566 2.05890 2.13115 2.09505 2.05680 1.91784 1.93805 1.94201 1.88520 1.88681 1.89223 2.12111 2.10151 2.06056 2.12195 2.09814 2.06309 2.12090 2.09999 2.06229 2.12283 2.10204 2.05830 2.05934 2.12634 2.09750 2.05997 2.12603 2.09718 2.05909 2.12655 2.09754 2.05899 2.12670 2.09749 1.92783 2.14450 2.21083 2.06729 2.06886 2.14703 2.06955 2.06782 2.14582 2.00311 2.12392 2.15613 0.87966 3.00089 -1.21483 -1.18669 0.93453 3.00201 2.99877 -1.16319 0.90428 -1.16325 1.94885 0.87423 -2.29685 3.05077 -0.12032 2.37586 -0.78699 0.31983 -2.84302 -1.85908 1.26125 1.05300 3.13760 -1.03613 3.13593 -1.06266 1.04680 -0.99147 1.09313 -3.08059 3.04815 0.00813 -1.71308 2.42809 0.40965 1.30588 -0.83613 -2.85457 -0.01306 3.13687 -3.04412 0.10582 -0.00076 3.13361 0.01166 -3.13866 -0.00672 -3.14094 3.11101 -0.03500 -0.00203 3.13515 -3.11262 0.02990 0.00029 -3.14037 3.12513 -0.02056 0.00436 -3.14134 -3.12533 0.02325 -0.00411 -3.13871 0.00185 -3.14054 -3.13542 0.00537 -0.00094 3.13738 -3.13851 -0.00018 0.00153 -3.13966 -3.14097 0.00102 0.00046 -3.13670 3.13522 -0.00193 3.13981 0.00009 -0.00099 -3.14072 3.13776 -0.00299 -0.00062 -3.14137 -3.14147 -0.00175 -0.00027 3.13945 -3.13752 0.00323 -0.00029 3.14046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000733 0.000170 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.289459e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 22 7 8 9 10 20 21 5 7 19 22 19 22 23 24 11 13 12 14 25 26 27 15 28 16 29 17 30 18 31 20 32 21 33 20 34 21 35 36 37 1.9171 1.882 1.8886 1.8728 1.3659 1.3659 1.3605 1.4642 1.3423 1.324 1.3316 1.3591 1.0923 1.0906 1.4067 1.404 1.404 1.4062 1.0944 1.0938 1.094 1.3929 1.0847 1.3954 1.0841 1.3957 1.0845 1.3937 1.0851 1.3853 1.0831 1.3837 1.0833 1.3835 1.0831 1.3851 1.0832 1.078 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 108.7461 107.0477 107.4103 109.6517 112.0143 111.7783 121.7253 109.4054 128.5655 102.7849 102.5799 113.1368 110.4121 110.1145 108.2819 107.2602 107.4231 120.7967 121.2169 117.9658 122.1051 120.0379 117.8462 109.8842 111.039 111.2704 108.0142 108.1072 108.4174 121.5306 120.4078 118.0612 121.5787 120.2144 118.2065 121.5188 120.3207 118.1604 121.6288 120.4379 117.9321 117.9916 121.8309 120.1776 118.0277 121.813 120.159 117.9772 121.8429 120.1799 117.9711 121.8511 120.1774 110.4566 122.8702 126.6714 118.4469 118.5372 123.0158 118.5761 118.4771 122.9467 114.7682 121.6927 123.5378 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 50.3996 171.9332 -69.6079 -67.9943 53.5393 171.9982 171.8166 -66.6498 51.8091 -66.6416 111.6706 50.0976 -131.5901 174.8009 -6.8868 136.1299 -45.0907 18.3266 -162.8939 -106.5133 72.2662 60.3102 179.7472 -59.3898 179.6559 -60.9071 59.9559 -56.8283 62.6088 -176.5283 174.6422 0.463 -98.1386 139.1367 23.4875 74.8343 -47.8904 -163.5396 -0.7422 179.731 -174.4081 6.0651 -0.0449 179.5442 0.662 -179.8335 -0.3805 -179.9611 178.2516 -2.0015 -0.1142 179.6327 -178.3448 1.7104 0.0138 -179.931 179.0572 -1.1777 0.2522 -179.9827 -179.0685 1.3314 -0.2378 -179.8379 0.1062 -179.9406 -179.6464 0.3068 -0.0547 179.7577 -179.8244 -0.0119 0.0894 -179.8881 -179.9646 0.0579 0.0264 -179.7192 179.6361 -0.1094 179.8978 0.0035 -0.0561 -179.9504 179.7798 -0.173 -0.0359 -179.9887 -179.9937 -0.0995 -0.0159 179.8784 -179.766 0.1868 -0.016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1879.3357187307 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 -0.0382580807 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.026390 0.000000 6.035031 9.948957 0.000000 2.832788 6.611235 6.898504 0.000000 3.691371 6.034183 8.036373 1.360538 0.000000 4.598799 7.017097 6.920821 2.196424 2.260071 0.000000 1.917055 6.858836 6.842357 1.464166 2.467767 3.620924 0.000000 1.882037 4.144773 6.922431 3.394499 3.626528 4.722059 3.088072 0.000000 1.888602 6.912236 4.146763 3.539714 4.652067 4.642801 3.060192 3.082140 0.000000 1.872802 6.955718 6.932235 4.369027 5.166301 6.353014 3.054667 3.113168 3.114282 0.000000 2.869089 3.625510 6.851560 3.371667 3.361922 4.019434 3.657027 1.406666 3.513807 4.423935 0.000000 2.890781 6.556466 3.627832 4.468995 5.398345 5.118649 4.258661 3.351405 1.404015 4.086727 3.453179 0.000000 2.872682 3.627391 8.041553 4.568212 4.590709 5.982661 4.093029 1.404010 4.239032 3.359203 2.408788 4.424181 0.000000 2.864123 8.273558 3.626052 3.913823 5.209732 4.910994 3.412031 4.376246 1.406241 3.744810 4.778406 2.406915 5.535042 0.000000 4.178763 2.363814 7.889564 4.510871 4.156791 4.829471 4.916607 2.443003 4.837703 5.552521 1.392920 4.558709 2.794002 6.130448 0.000000 4.198265 7.635232 2.363902 5.478422 6.467079 5.770528 5.384169 4.725620 2.443399 5.275527 4.660928 1.395374 5.782676 2.792125 5.655031 0.000000 4.183409 2.363388 8.953342 5.474661 5.212943 6.571460 5.254994 2.442956 5.394420 4.741290 2.793791 5.340082 1.395692 6.744612 2.433495 6.619714 0.000000 4.178871 9.166182 2.363898 5.030196 6.308051 5.584984 4.734689 5.506920 2.444486 5.011411 5.722076 2.793476 6.678877 1.393705 6.996461 2.432573 7.807697 0.000000 3.545353 7.150998 6.151384 1.342307 2.205993 1.331583 2.529035 4.116842 3.546838 5.228572 3.767959 4.277140 5.439277 3.698266 4.880873 5.003874 6.276491 4.513363 0.000000 4.660502 1.365938 8.852657 5.413463 4.994908 6.047153 5.557487 2.778836 5.601031 5.642107 2.381312 5.360222 2.381985 6.957937 1.385316 6.531209 1.383534 7.907910 6.006366 0.000000 4.669202 8.850181 1.365864 5.679984 6.831188 5.954360 5.540139 5.609712 2.780905 5.622476 5.635570 2.382444 6.744145 2.381506 6.757567 1.383651 7.716418 1.385056 5.073935 7.687436 0.000000 4.590764 6.307787 7.983839 2.097916 1.323989 1.359122 3.506163 4.397739 5.142484 6.246441 3.730401 5.678068 5.463651 5.629426 4.349411 6.558718 5.919280 6.515705 2.099684 5.408735 6.905810 0.000000 2.515711 7.920785 6.605265 2.083320 3.254534 4.005357 1.092280 4.032799 3.200534 3.310819 4.616029 4.538841 5.040517 3.083292 5.925963 5.487246 6.268370 4.346288 2.775981 6.604971 5.370647 4.140568 0.000000 2.510475 6.849001 7.902205 2.069000 2.545407 4.237293 1.090594 3.368290 4.008696 3.180529 4.068090 5.176115 4.064499 4.417632 5.168133 6.375848 5.168204 5.769312 3.342324 5.602621 6.586426 3.795413 1.759500 0.000000 2.469671 8.009334 6.769212 4.637545 5.603106 6.631487 3.238061 4.049710 3.291984 1.094389 5.268611 4.427741 4.436140 3.494464 6.485426 5.442860 5.824646 4.705618 5.399799 6.679471 5.521618 6.659839 3.120470 3.432897 0.000000 2.484894 6.891285 6.873250 5.232917 5.999841 7.083269 4.022899 3.343791 3.356920 1.093827 4.662412 4.016865 3.356063 4.109412 5.675444 5.142225 4.652313 5.214634 5.994324 5.632640 5.619368 7.014810 4.310605 4.207956 1.770463 0.000000 2.488085 6.856189 7.994640 4.580557 5.154985 6.677082 3.251213 3.339735 4.062915 1.093950 4.701602 5.027376 3.269055 4.715216 5.694210 6.281042 4.572891 6.030213 5.638739 5.602809 6.670078 6.356532 3.623519 2.997354 1.771606 1.774621 0.000000 2.997993 4.490230 6.193437 2.910607 3.070246 3.147528 3.496849 2.167900 3.191007 4.782318 1.084679 3.124706 3.400930 4.292546 2.130311 4.173310 3.878238 5.115359 2.952202 3.357655 5.029307 3.154931 4.330516 4.123615 5.462660 5.117664 5.196890 0.000000 3.026913 5.600533 4.493429 4.718792 5.421912 5.344732 4.567674 2.854584 2.162963 4.221438 2.852272 1.084080 3.770044 3.398049 3.759198 2.133601 4.502538 3.877371 4.669184 4.463642 3.358746 5.711928 5.065214 5.358124 4.796955 4.025212 5.040015 2.768595 0.000000 3.003624 4.493060 8.374264 5.045724 5.185856 6.711466 4.272961 2.164459 4.501024 2.833844 3.400657 4.845592 1.084531 5.692651 3.878340 6.198574 2.133751 6.886869 6.020805 3.358533 7.063605 6.201351 5.106091 4.113917 3.920742 2.728088 2.559943 4.312972 4.309222 0.000000 2.984575 8.774972 4.489935 3.733178 5.081231 4.982543 3.040749 4.728125 2.168150 3.613470 5.261866 3.400052 5.836093 1.085059 6.651101 3.876920 7.120822 2.129912 3.678066 7.429555 3.357285 5.624687 2.407836 3.961806 3.130440 4.193546 4.471273 4.815139 4.311436 5.881809 0.000000 5.037817 2.593989 8.114877 4.954033 4.489625 4.786865 5.607222 3.432223 5.469745 6.537686 2.169079 5.063035 3.876924 6.689924 1.083150 5.986889 3.405457 7.427017 5.101828 2.144963 7.087641 4.364252 6.582206 5.917908 7.424353 6.681299 6.719486 2.474717 4.292889 4.961101 7.258349 0.000000 5.061955 7.676551 2.594566 6.327295 7.203675 6.414224 6.328310 5.289526 3.432076 6.127975 5.069474 2.171221 6.245338 3.875180 5.853555 1.083274 6.906835 3.405026 5.806274 6.704007 2.143372 7.194354 6.510409 7.295411 6.379817 5.875564 7.109270 4.624064 2.479056 6.726253 4.959788 6.069395 0.000000 5.044160 2.594030 9.867879 6.440880 6.130360 7.607723 6.123634 3.431880 6.319617 5.294811 3.876696 6.264219 2.171704 7.659314 3.405745 7.528290 1.083140 8.734369 7.310235 2.143376 8.640118 6.886908 7.118506 5.918098 6.387040 5.102017 4.988097 4.960963 5.406595 2.479244 8.003903 4.283926 7.777126 0.000000 5.033694 10.208980 2.594299 5.633518 6.950590 6.117587 5.336043 6.485167 3.433451 5.724642 6.715614 3.876456 7.659786 2.170038 8.009163 3.404862 8.825383 1.083197 5.048468 8.941335 2.144766 7.124720 4.756805 6.344315 5.247001 5.987310 6.716255 6.065278 4.960196 7.817038 2.473894 8.417293 4.283631 9.748099 0.000000 3.630945 7.835333 5.250797 2.129483 3.232967 2.156364 2.852278 4.531024 3.134133 5.222526 4.296340 3.891338 5.900717 2.946118 5.506721 4.400990 6.846802 3.582930 1.078037 6.643338 4.236452 3.156038 2.765645 3.830103 5.231553 5.933396 5.801831 3.427555 4.508134 6.405371 2.956609 5.750048 5.266260 7.886837 4.028332 0.000000 5.519552 6.261505 8.876210 3.137334 2.101793 2.152013 4.491653 5.065390 6.128120 7.149380 4.254023 6.553299 5.991294 6.677740 4.557269 7.418689 6.226504 7.529502 3.142543 5.562941 7.838653 1.078801 5.167749 4.641043 7.628306 7.890306 7.177296 3.777347 6.478148 6.789903 6.701429 4.386959 7.966596 7.137262 8.147117 4.170372 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3319399 0.1793476 0.1566928 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= 1.05D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 8.15D-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 -1272.52452726364 -1272.52452726 1 1.268058156022e+03 -6.743881311561e+03 2.323990364439e+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= 830000000 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= 2.76D+02 5.41D+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= 5.29D+01 1.07D+00. 111 vectors produced by pass 2 Test12= 4.09D-14 1.00D-09 XBig12= 4.20D-01 4.70D-02. 111 vectors produced by pass 3 Test12= 4.09D-14 1.00D-09 XBig12= 2.18D-03 3.44D-03. 111 vectors produced by pass 4 Test12= 4.09D-14 1.00D-09 XBig12= 4.87D-06 1.67D-04. 106 vectors produced by pass 5 Test12= 4.09D-14 1.00D-09 XBig12= 8.38D-09 6.48D-06. 40 vectors produced by pass 6 Test12= 4.09D-14 1.00D-09 XBig12= 1.29D-11 2.54D-07. 3 vectors produced by pass 7 Test12= 4.09D-14 1.00D-09 XBig12= 2.11D-14 9.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.47D-14 Solved reduced A of dimension 704 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 325.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 369.078 -23.598 269.769 1.544 -2.495 337.975 391.505 -28.454 282.187 3.776 0.794 366.164 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT85423S Tue Jul 27 21:24:53 2021 -8.76255301e-01 -7.03327743e-01 2.36625288e+00 3.69077854e+02 -2.35979692e+01 2.69768631e+02 1.54386864e+00 -2.49513839e+00 3.37974688e+02 -8.2774 -0.0013 -0.0009 0.0004 9.0407 10.3455 21.3686 28.7638 41.0099 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0076 28.5780 40.9819 57.9552 64.7927 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0.000008003 0.000006595 -0.000019228 0.000009650 0.000000675 -0.000001553 -0.000000378 -0.000003155 0.000000577 0.000003333 0.000000757 0.000002971 -0.000004007 0.000001693 0.000002039 -0.000004718 -0.000004152 -0.000003223 -0.000000776 -0.000001361 -0.000000726 0.000001953 -0.000000968 0.000000648 -0.000003158 -0.000002800 0.000002424 -0.000000631 0.000001427 -0.000001458 0.000001865 -0.000002272 0.000001450 -0.000001235 -0.000001338 0.000000959 0.000003744 -0.000004733 0.000000558 -0.000004950 0.000000108 0.000001170 -0.000016428 -0.000000683 -0.000000238 0.000005494 -0.000003974 0.000000033 -0.000001816 0.000002825 -0.000001788 -0.000006329 0.000008101 -0.000000339 -0.000000044 0.000004648 -0.000000757 -0.000000042 0.000002120 0.000002600 -0.000003375 0.000001321 0.000004325 -0.000000578 0.000000559 0.000002180 -0.000000370 0.000000056 -0.000002342 0.000000742 0.000000069 0.000001743 0.000000913 -0.000003264 0.000001850 0.000000439 -0.000002232 0.000000631 -0.000003400 0.000001231 -0.000003244 0.000004522 -0.000003002 0.000002071 0.000000127 -0.000000757 0.000000628 0.000002847 -0.000004050 0.000002462 -0.000003554 0.000003280 -0.000001756 -0.000001450 0.000002357 -0.000005563 0.000002955 0.000003490 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 27-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/CONF40/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 CONF40 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 1879.3357187307 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 -0.0382580807 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.026390 0.000000 6.035031 9.948957 0.000000 2.832788 6.611235 6.898504 0.000000 3.691371 6.034183 8.036373 1.360538 0.000000 4.598799 7.017097 6.920821 2.196424 2.260071 0.000000 1.917055 6.858836 6.842357 1.464166 2.467767 3.620924 0.000000 1.882037 4.144773 6.922431 3.394499 3.626528 4.722059 3.088072 0.000000 1.888602 6.912236 4.146763 3.539714 4.652067 4.642801 3.060192 3.082140 0.000000 1.872802 6.955718 6.932235 4.369027 5.166301 6.353014 3.054667 3.113168 3.114282 0.000000 2.869089 3.625510 6.851560 3.371667 3.361922 4.019434 3.657027 1.406666 3.513807 4.423935 0.000000 2.890781 6.556466 3.627832 4.468995 5.398345 5.118649 4.258661 3.351405 1.404015 4.086727 3.453179 0.000000 2.872682 3.627391 8.041553 4.568212 4.590709 5.982661 4.093029 1.404010 4.239032 3.359203 2.408788 4.424181 0.000000 2.864123 8.273558 3.626052 3.913823 5.209732 4.910994 3.412031 4.376246 1.406241 3.744810 4.778406 2.406915 5.535042 0.000000 4.178763 2.363814 7.889564 4.510871 4.156791 4.829471 4.916607 2.443003 4.837703 5.552521 1.392920 4.558709 2.794002 6.130448 0.000000 4.198265 7.635232 2.363902 5.478422 6.467079 5.770528 5.384169 4.725620 2.443399 5.275527 4.660928 1.395374 5.782676 2.792125 5.655031 0.000000 4.183409 2.363388 8.953342 5.474661 5.212943 6.571460 5.254994 2.442956 5.394420 4.741290 2.793791 5.340082 1.395692 6.744612 2.433495 6.619714 0.000000 4.178871 9.166182 2.363898 5.030196 6.308051 5.584984 4.734689 5.506920 2.444486 5.011411 5.722076 2.793476 6.678877 1.393705 6.996461 2.432573 7.807697 0.000000 3.545353 7.150998 6.151384 1.342307 2.205993 1.331583 2.529035 4.116842 3.546838 5.228572 3.767959 4.277140 5.439277 3.698266 4.880873 5.003874 6.276491 4.513363 0.000000 4.660502 1.365938 8.852657 5.413463 4.994908 6.047153 5.557487 2.778836 5.601031 5.642107 2.381312 5.360222 2.381985 6.957937 1.385316 6.531209 1.383534 7.907910 6.006366 0.000000 4.669202 8.850181 1.365864 5.679984 6.831188 5.954360 5.540139 5.609712 2.780905 5.622476 5.635570 2.382444 6.744145 2.381506 6.757567 1.383651 7.716418 1.385056 5.073935 7.687436 0.000000 4.590764 6.307787 7.983839 2.097916 1.323989 1.359122 3.506163 4.397739 5.142484 6.246441 3.730401 5.678068 5.463651 5.629426 4.349411 6.558718 5.919280 6.515705 2.099684 5.408735 6.905810 0.000000 2.515711 7.920785 6.605265 2.083320 3.254534 4.005357 1.092280 4.032799 3.200534 3.310819 4.616029 4.538841 5.040517 3.083292 5.925963 5.487246 6.268370 4.346288 2.775981 6.604971 5.370647 4.140568 0.000000 2.510475 6.849001 7.902205 2.069000 2.545407 4.237293 1.090594 3.368290 4.008696 3.180529 4.068090 5.176115 4.064499 4.417632 5.168133 6.375848 5.168204 5.769312 3.342324 5.602621 6.586426 3.795413 1.759500 0.000000 2.469671 8.009334 6.769212 4.637545 5.603106 6.631487 3.238061 4.049710 3.291984 1.094389 5.268611 4.427741 4.436140 3.494464 6.485426 5.442860 5.824646 4.705618 5.399799 6.679471 5.521618 6.659839 3.120470 3.432897 0.000000 2.484894 6.891285 6.873250 5.232917 5.999841 7.083269 4.022899 3.343791 3.356920 1.093827 4.662412 4.016865 3.356063 4.109412 5.675444 5.142225 4.652313 5.214634 5.994324 5.632640 5.619368 7.014810 4.310605 4.207956 1.770463 0.000000 2.488085 6.856189 7.994640 4.580557 5.154985 6.677082 3.251213 3.339735 4.062915 1.093950 4.701602 5.027376 3.269055 4.715216 5.694210 6.281042 4.572891 6.030213 5.638739 5.602809 6.670078 6.356532 3.623519 2.997354 1.771606 1.774621 0.000000 2.997993 4.490230 6.193437 2.910607 3.070246 3.147528 3.496849 2.167900 3.191007 4.782318 1.084679 3.124706 3.400930 4.292546 2.130311 4.173310 3.878238 5.115359 2.952202 3.357655 5.029307 3.154931 4.330516 4.123615 5.462660 5.117664 5.196890 0.000000 3.026913 5.600533 4.493429 4.718792 5.421912 5.344732 4.567674 2.854584 2.162963 4.221438 2.852272 1.084080 3.770044 3.398049 3.759198 2.133601 4.502538 3.877371 4.669184 4.463642 3.358746 5.711928 5.065214 5.358124 4.796955 4.025212 5.040015 2.768595 0.000000 3.003624 4.493060 8.374264 5.045724 5.185856 6.711466 4.272961 2.164459 4.501024 2.833844 3.400657 4.845592 1.084531 5.692651 3.878340 6.198574 2.133751 6.886869 6.020805 3.358533 7.063605 6.201351 5.106091 4.113917 3.920742 2.728088 2.559943 4.312972 4.309222 0.000000 2.984575 8.774972 4.489935 3.733178 5.081231 4.982543 3.040749 4.728125 2.168150 3.613470 5.261866 3.400052 5.836093 1.085059 6.651101 3.876920 7.120822 2.129912 3.678066 7.429555 3.357285 5.624687 2.407836 3.961806 3.130440 4.193546 4.471273 4.815139 4.311436 5.881809 0.000000 5.037817 2.593989 8.114877 4.954033 4.489625 4.786865 5.607222 3.432223 5.469745 6.537686 2.169079 5.063035 3.876924 6.689924 1.083150 5.986889 3.405457 7.427017 5.101828 2.144963 7.087641 4.364252 6.582206 5.917908 7.424353 6.681299 6.719486 2.474717 4.292889 4.961101 7.258349 0.000000 5.061955 7.676551 2.594566 6.327295 7.203675 6.414224 6.328310 5.289526 3.432076 6.127975 5.069474 2.171221 6.245338 3.875180 5.853555 1.083274 6.906835 3.405026 5.806274 6.704007 2.143372 7.194354 6.510409 7.295411 6.379817 5.875564 7.109270 4.624064 2.479056 6.726253 4.959788 6.069395 0.000000 5.044160 2.594030 9.867879 6.440880 6.130360 7.607723 6.123634 3.431880 6.319617 5.294811 3.876696 6.264219 2.171704 7.659314 3.405745 7.528290 1.083140 8.734369 7.310235 2.143376 8.640118 6.886908 7.118506 5.918098 6.387040 5.102017 4.988097 4.960963 5.406595 2.479244 8.003903 4.283926 7.777126 0.000000 5.033694 10.208980 2.594299 5.633518 6.950590 6.117587 5.336043 6.485167 3.433451 5.724642 6.715614 3.876456 7.659786 2.170038 8.009163 3.404862 8.825383 1.083197 5.048468 8.941335 2.144766 7.124720 4.756805 6.344315 5.247001 5.987310 6.716255 6.065278 4.960196 7.817038 2.473894 8.417293 4.283631 9.748099 0.000000 3.630945 7.835333 5.250797 2.129483 3.232967 2.156364 2.852278 4.531024 3.134133 5.222526 4.296340 3.891338 5.900717 2.946118 5.506721 4.400990 6.846802 3.582930 1.078037 6.643338 4.236452 3.156038 2.765645 3.830103 5.231553 5.933396 5.801831 3.427555 4.508134 6.405371 2.956609 5.750048 5.266260 7.886837 4.028332 0.000000 5.519552 6.261505 8.876210 3.137334 2.101793 2.152013 4.491653 5.065390 6.128120 7.149380 4.254023 6.553299 5.991294 6.677740 4.557269 7.418689 6.226504 7.529502 3.142543 5.562941 7.838653 1.078801 5.167749 4.641043 7.628306 7.890306 7.177296 3.777347 6.478148 6.789903 6.701429 4.386959 7.966596 7.137262 8.147117 4.170372 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3319399 0.1793476 0.1566928 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= 1.05D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 8.15D-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 -1272.52452726375 -1272.52452726 1 1.268058155954e+03 -6.743881311625e+03 2.323990364572e+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. PT782S Tue Jul 27 21:25:47 2021 GINC-BELVIS23 PAULAPLA 27-Jul-2021 0 Wavefunction flusilazole CONF40 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1272.5245273 RMSD=3.273e-09 Dipole=-0.4447998,-0.0292718,2.5812679 Quadrupole=-2.8454503,-3.3577659,6.2032162,-7.3332925,-1.6712755,7.9218787 PG=C01 [X(C16H15F2N3Si1)] 0 0.0288007376 0.3930331753 1.4897395309 0 5.0763498269 -0.5294626631 -1.6707383038 0 -4.2787023825 -3.5259543207 -0.0941027746 0 -0.7213248416 2.3772850043 -0.3876905511 0 0.248898294 3.0411440355 -1.0725420711 0 -1.3145792294 2.2473199014 -2.4984815108 0 -0.6226452124 2.1426046891 1.0541723398 0 1.6037290336 0.0728888203 0.5103673612 0 -1.3042428643 -0.83951357 0.9695088819 0 0.3305546085 0.3514191991 3.3376032685 0 1.5689482769 -0.0454380446 -0.8908819281 0 -0.9960640162 -2.0309189378 0.2936114328 0 2.8510166285 -0.020198479 1.1482164504 0 -2.6530192246 -0.5902849281 1.2796708855 0 2.7298185168 -0.246522007 -1.6339652151 0 -1.9879135978 -2.9431467304 -0.0685275767 0 4.0271289645 -0.2234888522 0.4247610637 0 -3.6612847923 -1.4861994303 0.928740603 0 -1.6340868969 1.9059452492 -1.251688912 0 3.9323917106 -0.3302508655 -0.9513905962 0 -3.2982828764 -2.6429922814 0.2590842412 0 -0.1540973078 2.9342168354 -2.3291675376 0 -1.6088034907 2.3027496915 1.4956698503 0 0.0446719346 2.903292619 1.4609107152 0 -0.6042386014 0.5472844199 3.8719116556 0 0.7015922973 -0.6280449573 3.6529430166 0 1.0592104684 1.1101048164 3.6379088245 0 0.6260371728 0.0144481782 -1.4236682179 0 0.0312838887 -2.2618148623 0.0357879205 0 2.9219152791 0.06450349 2.2271079963 0 -2.9387823479 0.318596463 1.7989274192 0 2.7087842291 -0.3373586504 -2.7130945054 0 -1.7548694112 -3.8616331388 -0.5934616545 0 4.9918534962 -0.2978770486 0.9115518354 0 -4.7018057679 -1.2957388701 1.161887234 0 -2.4974209484 1.340474043 -0.9401420488 0 0.4042294343 3.3707454635 -3.1425102609 Gaussian 16 27-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/CONF40/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 CONF40 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 1879.3357187307 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 -0.0382580807 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.026390 0.000000 6.035031 9.948957 0.000000 2.832788 6.611235 6.898504 0.000000 3.691371 6.034183 8.036373 1.360538 0.000000 4.598799 7.017097 6.920821 2.196424 2.260071 0.000000 1.917055 6.858836 6.842357 1.464166 2.467767 3.620924 0.000000 1.882037 4.144773 6.922431 3.394499 3.626528 4.722059 3.088072 0.000000 1.888602 6.912236 4.146763 3.539714 4.652067 4.642801 3.060192 3.082140 0.000000 1.872802 6.955718 6.932235 4.369027 5.166301 6.353014 3.054667 3.113168 3.114282 0.000000 2.869089 3.625510 6.851560 3.371667 3.361922 4.019434 3.657027 1.406666 3.513807 4.423935 0.000000 2.890781 6.556466 3.627832 4.468995 5.398345 5.118649 4.258661 3.351405 1.404015 4.086727 3.453179 0.000000 2.872682 3.627391 8.041553 4.568212 4.590709 5.982661 4.093029 1.404010 4.239032 3.359203 2.408788 4.424181 0.000000 2.864123 8.273558 3.626052 3.913823 5.209732 4.910994 3.412031 4.376246 1.406241 3.744810 4.778406 2.406915 5.535042 0.000000 4.178763 2.363814 7.889564 4.510871 4.156791 4.829471 4.916607 2.443003 4.837703 5.552521 1.392920 4.558709 2.794002 6.130448 0.000000 4.198265 7.635232 2.363902 5.478422 6.467079 5.770528 5.384169 4.725620 2.443399 5.275527 4.660928 1.395374 5.782676 2.792125 5.655031 0.000000 4.183409 2.363388 8.953342 5.474661 5.212943 6.571460 5.254994 2.442956 5.394420 4.741290 2.793791 5.340082 1.395692 6.744612 2.433495 6.619714 0.000000 4.178871 9.166182 2.363898 5.030196 6.308051 5.584984 4.734689 5.506920 2.444486 5.011411 5.722076 2.793476 6.678877 1.393705 6.996461 2.432573 7.807697 0.000000 3.545353 7.150998 6.151384 1.342307 2.205993 1.331583 2.529035 4.116842 3.546838 5.228572 3.767959 4.277140 5.439277 3.698266 4.880873 5.003874 6.276491 4.513363 0.000000 4.660502 1.365938 8.852657 5.413463 4.994908 6.047153 5.557487 2.778836 5.601031 5.642107 2.381312 5.360222 2.381985 6.957937 1.385316 6.531209 1.383534 7.907910 6.006366 0.000000 4.669202 8.850181 1.365864 5.679984 6.831188 5.954360 5.540139 5.609712 2.780905 5.622476 5.635570 2.382444 6.744145 2.381506 6.757567 1.383651 7.716418 1.385056 5.073935 7.687436 0.000000 4.590764 6.307787 7.983839 2.097916 1.323989 1.359122 3.506163 4.397739 5.142484 6.246441 3.730401 5.678068 5.463651 5.629426 4.349411 6.558718 5.919280 6.515705 2.099684 5.408735 6.905810 0.000000 2.515711 7.920785 6.605265 2.083320 3.254534 4.005357 1.092280 4.032799 3.200534 3.310819 4.616029 4.538841 5.040517 3.083292 5.925963 5.487246 6.268370 4.346288 2.775981 6.604971 5.370647 4.140568 0.000000 2.510475 6.849001 7.902205 2.069000 2.545407 4.237293 1.090594 3.368290 4.008696 3.180529 4.068090 5.176115 4.064499 4.417632 5.168133 6.375848 5.168204 5.769312 3.342324 5.602621 6.586426 3.795413 1.759500 0.000000 2.469671 8.009334 6.769212 4.637545 5.603106 6.631487 3.238061 4.049710 3.291984 1.094389 5.268611 4.427741 4.436140 3.494464 6.485426 5.442860 5.824646 4.705618 5.399799 6.679471 5.521618 6.659839 3.120470 3.432897 0.000000 2.484894 6.891285 6.873250 5.232917 5.999841 7.083269 4.022899 3.343791 3.356920 1.093827 4.662412 4.016865 3.356063 4.109412 5.675444 5.142225 4.652313 5.214634 5.994324 5.632640 5.619368 7.014810 4.310605 4.207956 1.770463 0.000000 2.488085 6.856189 7.994640 4.580557 5.154985 6.677082 3.251213 3.339735 4.062915 1.093950 4.701602 5.027376 3.269055 4.715216 5.694210 6.281042 4.572891 6.030213 5.638739 5.602809 6.670078 6.356532 3.623519 2.997354 1.771606 1.774621 0.000000 2.997993 4.490230 6.193437 2.910607 3.070246 3.147528 3.496849 2.167900 3.191007 4.782318 1.084679 3.124706 3.400930 4.292546 2.130311 4.173310 3.878238 5.115359 2.952202 3.357655 5.029307 3.154931 4.330516 4.123615 5.462660 5.117664 5.196890 0.000000 3.026913 5.600533 4.493429 4.718792 5.421912 5.344732 4.567674 2.854584 2.162963 4.221438 2.852272 1.084080 3.770044 3.398049 3.759198 2.133601 4.502538 3.877371 4.669184 4.463642 3.358746 5.711928 5.065214 5.358124 4.796955 4.025212 5.040015 2.768595 0.000000 3.003624 4.493060 8.374264 5.045724 5.185856 6.711466 4.272961 2.164459 4.501024 2.833844 3.400657 4.845592 1.084531 5.692651 3.878340 6.198574 2.133751 6.886869 6.020805 3.358533 7.063605 6.201351 5.106091 4.113917 3.920742 2.728088 2.559943 4.312972 4.309222 0.000000 2.984575 8.774972 4.489935 3.733178 5.081231 4.982543 3.040749 4.728125 2.168150 3.613470 5.261866 3.400052 5.836093 1.085059 6.651101 3.876920 7.120822 2.129912 3.678066 7.429555 3.357285 5.624687 2.407836 3.961806 3.130440 4.193546 4.471273 4.815139 4.311436 5.881809 0.000000 5.037817 2.593989 8.114877 4.954033 4.489625 4.786865 5.607222 3.432223 5.469745 6.537686 2.169079 5.063035 3.876924 6.689924 1.083150 5.986889 3.405457 7.427017 5.101828 2.144963 7.087641 4.364252 6.582206 5.917908 7.424353 6.681299 6.719486 2.474717 4.292889 4.961101 7.258349 0.000000 5.061955 7.676551 2.594566 6.327295 7.203675 6.414224 6.328310 5.289526 3.432076 6.127975 5.069474 2.171221 6.245338 3.875180 5.853555 1.083274 6.906835 3.405026 5.806274 6.704007 2.143372 7.194354 6.510409 7.295411 6.379817 5.875564 7.109270 4.624064 2.479056 6.726253 4.959788 6.069395 0.000000 5.044160 2.594030 9.867879 6.440880 6.130360 7.607723 6.123634 3.431880 6.319617 5.294811 3.876696 6.264219 2.171704 7.659314 3.405745 7.528290 1.083140 8.734369 7.310235 2.143376 8.640118 6.886908 7.118506 5.918098 6.387040 5.102017 4.988097 4.960963 5.406595 2.479244 8.003903 4.283926 7.777126 0.000000 5.033694 10.208980 2.594299 5.633518 6.950590 6.117587 5.336043 6.485167 3.433451 5.724642 6.715614 3.876456 7.659786 2.170038 8.009163 3.404862 8.825383 1.083197 5.048468 8.941335 2.144766 7.124720 4.756805 6.344315 5.247001 5.987310 6.716255 6.065278 4.960196 7.817038 2.473894 8.417293 4.283631 9.748099 0.000000 3.630945 7.835333 5.250797 2.129483 3.232967 2.156364 2.852278 4.531024 3.134133 5.222526 4.296340 3.891338 5.900717 2.946118 5.506721 4.400990 6.846802 3.582930 1.078037 6.643338 4.236452 3.156038 2.765645 3.830103 5.231553 5.933396 5.801831 3.427555 4.508134 6.405371 2.956609 5.750048 5.266260 7.886837 4.028332 0.000000 5.519552 6.261505 8.876210 3.137334 2.101793 2.152013 4.491653 5.065390 6.128120 7.149380 4.254023 6.553299 5.991294 6.677740 4.557269 7.418689 6.226504 7.529502 3.142543 5.562941 7.838653 1.078801 5.167749 4.641043 7.628306 7.890306 7.177296 3.777347 6.478148 6.789903 6.701429 4.386959 7.966596 7.137262 8.147117 4.170372 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3319399 0.1793476 0.1566928 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= 1.05D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 8.15D-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 -1272.52452726375 -1272.52452726 1 1.268058155954e+03 -6.743881311625e+03 2.323990364572e+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 5.1618 240.19 0.0030 0.000 78 83 0.14616 78 84 -0.20927 79 84 0.12054 79 85 0.14489 80 84 -0.12394 80 85 -0.13991 81 83 0.19584 81 86 -0.21555 82 83 0.44089 82 84 0.20033 82 85 -0.15324 -1272.33483335 2 Singlet-A 5.1995 238.46 0.0030 0.000 78 85 -0.21544 79 84 0.16842 80 83 0.25381 80 85 0.11444 80 86 0.14295 81 83 0.30220 81 84 0.18411 81 85 -0.10706 82 84 -0.23575 82 85 0.19399 82 86 -0.26151 3 Singlet-A 5.4021 229.51 0.0316 0.000 79 83 0.13335 81 83 -0.24040 81 86 0.10207 82 83 0.46357 82 84 -0.39517 4 Singlet-A 5.4830 226.12 0.0243 0.000 80 83 0.15875 80 84 0.11038 81 86 0.16012 82 83 0.21175 82 84 0.40702 82 85 0.43818 5 Singlet-A 5.5943 221.63 0.0129 0.000 81 83 0.39281 81 84 -0.11587 81 85 0.17437 82 84 -0.15214 82 85 0.28012 82 86 0.41099 6 Singlet-A 5.6838 218.14 0.0303 0.000 80 83 0.14471 81 84 0.50510 81 85 -0.18606 82 86 0.37824 7 Singlet-A 5.7102 217.13 0.1015 0.000 78 84 0.14599 78 85 -0.10881 79 83 0.16049 79 85 -0.19747 81 83 0.27765 81 86 0.39472 82 83 0.10439 82 84 0.12147 82 85 -0.33548 8 Singlet-A 5.7583 215.32 0.0163 0.000 79 83 -0.37697 80 83 -0.16980 81 84 0.25343 81 85 0.40214 81 86 0.21555 82 86 -0.14297 9 Singlet-A 5.8298 212.67 0.0060 0.000 78 83 0.27059 78 84 0.14053 79 83 0.19258 79 84 0.15246 79 85 -0.11655 80 83 0.29935 81 85 0.41730 81 86 -0.19764 10 Singlet-A 5.8638 211.44 0.0010 0.000 78 83 -0.20191 79 83 -0.15733 79 84 0.41366 80 83 -0.10904 80 84 0.42126 81 84 -0.10356 81 86 -0.14571 PT36282.900S Tue Jul 27 22:03:42 2021 GINC-BELVIS23 PAULAPLA 27-Jul-2021 0 Electronic spectrum flusilazole CONF40 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1272.5245273 RMSD=3.641e-09 PG=C01[X(C16H15F2N3Si1)] 0 0.0288007376 0.3930331753 1.4897395309 0 5.0763498269 -0.5294626631 -1.6707383038 0 -4.2787023825 -3.5259543207 -0.0941027746 0 -0.7213248416 2.3772850043 -0.3876905511 0 0.248898294 3.0411440355 -1.0725420711 0 -1.3145792294 2.2473199014 -2.4984815108 0 -0.6226452124 2.1426046891 1.0541723398 0 1.6037290336 0.0728888203 0.5103673612 0 -1.3042428643 -0.83951357 0.9695088819 0 0.3305546085 0.3514191991 3.3376032685 0 1.5689482769 -0.0454380446 -0.8908819281 0 -0.9960640162 -2.0309189378 0.2936114328 0 2.8510166285 -0.020198479 1.1482164504 0 -2.6530192246 -0.5902849281 1.2796708855 0 2.7298185168 -0.246522007 -1.6339652151 0 -1.9879135978 -2.9431467304 -0.0685275767 0 4.0271289645 -0.2234888522 0.4247610637 0 -3.6612847923 -1.4861994303 0.928740603 0 -1.6340868969 1.9059452492 -1.251688912 0 3.9323917106 -0.3302508655 -0.9513905962 0 -3.2982828764 -2.6429922814 0.2590842412 0 -0.1540973078 2.9342168354 -2.3291675376 0 -1.6088034907 2.3027496915 1.4956698503 0 0.0446719346 2.903292619 1.4609107152 0 -0.6042386014 0.5472844199 3.8719116556 0 0.7015922973 -0.6280449573 3.6529430166 0 1.0592104684 1.1101048164 3.6379088245 0 0.6260371728 0.0144481782 -1.4236682179 0 0.0312838887 -2.2618148623 0.0357879205 0 2.9219152791 0.06450349 2.2271079963 0 -2.9387823479 0.318596463 1.7989274192 0 2.7087842291 -0.3373586504 -2.7130945054 0 -1.7548694112 -3.8616331388 -0.5934616545 0 4.9918534962 -0.2978770486 0.9115518354 0 -4.7018057679 -1.2957388701 1.161887234 0 -2.4974209484 1.340474043 -0.9401420488 0 0.4042294343 3.3707454635 -3.1425102609 Gaussian 16 27-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/CONF40/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 CONF40 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 1879.3357187307 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 -0.0382580807 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.026390 0.000000 6.035031 9.948957 0.000000 2.832788 6.611235 6.898504 0.000000 3.691371 6.034183 8.036373 1.360538 0.000000 4.598799 7.017097 6.920821 2.196424 2.260071 0.000000 1.917055 6.858836 6.842357 1.464166 2.467767 3.620924 0.000000 1.882037 4.144773 6.922431 3.394499 3.626528 4.722059 3.088072 0.000000 1.888602 6.912236 4.146763 3.539714 4.652067 4.642801 3.060192 3.082140 0.000000 1.872802 6.955718 6.932235 4.369027 5.166301 6.353014 3.054667 3.113168 3.114282 0.000000 2.869089 3.625510 6.851560 3.371667 3.361922 4.019434 3.657027 1.406666 3.513807 4.423935 0.000000 2.890781 6.556466 3.627832 4.468995 5.398345 5.118649 4.258661 3.351405 1.404015 4.086727 3.453179 0.000000 2.872682 3.627391 8.041553 4.568212 4.590709 5.982661 4.093029 1.404010 4.239032 3.359203 2.408788 4.424181 0.000000 2.864123 8.273558 3.626052 3.913823 5.209732 4.910994 3.412031 4.376246 1.406241 3.744810 4.778406 2.406915 5.535042 0.000000 4.178763 2.363814 7.889564 4.510871 4.156791 4.829471 4.916607 2.443003 4.837703 5.552521 1.392920 4.558709 2.794002 6.130448 0.000000 4.198265 7.635232 2.363902 5.478422 6.467079 5.770528 5.384169 4.725620 2.443399 5.275527 4.660928 1.395374 5.782676 2.792125 5.655031 0.000000 4.183409 2.363388 8.953342 5.474661 5.212943 6.571460 5.254994 2.442956 5.394420 4.741290 2.793791 5.340082 1.395692 6.744612 2.433495 6.619714 0.000000 4.178871 9.166182 2.363898 5.030196 6.308051 5.584984 4.734689 5.506920 2.444486 5.011411 5.722076 2.793476 6.678877 1.393705 6.996461 2.432573 7.807697 0.000000 3.545353 7.150998 6.151384 1.342307 2.205993 1.331583 2.529035 4.116842 3.546838 5.228572 3.767959 4.277140 5.439277 3.698266 4.880873 5.003874 6.276491 4.513363 0.000000 4.660502 1.365938 8.852657 5.413463 4.994908 6.047153 5.557487 2.778836 5.601031 5.642107 2.381312 5.360222 2.381985 6.957937 1.385316 6.531209 1.383534 7.907910 6.006366 0.000000 4.669202 8.850181 1.365864 5.679984 6.831188 5.954360 5.540139 5.609712 2.780905 5.622476 5.635570 2.382444 6.744145 2.381506 6.757567 1.383651 7.716418 1.385056 5.073935 7.687436 0.000000 4.590764 6.307787 7.983839 2.097916 1.323989 1.359122 3.506163 4.397739 5.142484 6.246441 3.730401 5.678068 5.463651 5.629426 4.349411 6.558718 5.919280 6.515705 2.099684 5.408735 6.905810 0.000000 2.515711 7.920785 6.605265 2.083320 3.254534 4.005357 1.092280 4.032799 3.200534 3.310819 4.616029 4.538841 5.040517 3.083292 5.925963 5.487246 6.268370 4.346288 2.775981 6.604971 5.370647 4.140568 0.000000 2.510475 6.849001 7.902205 2.069000 2.545407 4.237293 1.090594 3.368290 4.008696 3.180529 4.068090 5.176115 4.064499 4.417632 5.168133 6.375848 5.168204 5.769312 3.342324 5.602621 6.586426 3.795413 1.759500 0.000000 2.469671 8.009334 6.769212 4.637545 5.603106 6.631487 3.238061 4.049710 3.291984 1.094389 5.268611 4.427741 4.436140 3.494464 6.485426 5.442860 5.824646 4.705618 5.399799 6.679471 5.521618 6.659839 3.120470 3.432897 0.000000 2.484894 6.891285 6.873250 5.232917 5.999841 7.083269 4.022899 3.343791 3.356920 1.093827 4.662412 4.016865 3.356063 4.109412 5.675444 5.142225 4.652313 5.214634 5.994324 5.632640 5.619368 7.014810 4.310605 4.207956 1.770463 0.000000 2.488085 6.856189 7.994640 4.580557 5.154985 6.677082 3.251213 3.339735 4.062915 1.093950 4.701602 5.027376 3.269055 4.715216 5.694210 6.281042 4.572891 6.030213 5.638739 5.602809 6.670078 6.356532 3.623519 2.997354 1.771606 1.774621 0.000000 2.997993 4.490230 6.193437 2.910607 3.070246 3.147528 3.496849 2.167900 3.191007 4.782318 1.084679 3.124706 3.400930 4.292546 2.130311 4.173310 3.878238 5.115359 2.952202 3.357655 5.029307 3.154931 4.330516 4.123615 5.462660 5.117664 5.196890 0.000000 3.026913 5.600533 4.493429 4.718792 5.421912 5.344732 4.567674 2.854584 2.162963 4.221438 2.852272 1.084080 3.770044 3.398049 3.759198 2.133601 4.502538 3.877371 4.669184 4.463642 3.358746 5.711928 5.065214 5.358124 4.796955 4.025212 5.040015 2.768595 0.000000 3.003624 4.493060 8.374264 5.045724 5.185856 6.711466 4.272961 2.164459 4.501024 2.833844 3.400657 4.845592 1.084531 5.692651 3.878340 6.198574 2.133751 6.886869 6.020805 3.358533 7.063605 6.201351 5.106091 4.113917 3.920742 2.728088 2.559943 4.312972 4.309222 0.000000 2.984575 8.774972 4.489935 3.733178 5.081231 4.982543 3.040749 4.728125 2.168150 3.613470 5.261866 3.400052 5.836093 1.085059 6.651101 3.876920 7.120822 2.129912 3.678066 7.429555 3.357285 5.624687 2.407836 3.961806 3.130440 4.193546 4.471273 4.815139 4.311436 5.881809 0.000000 5.037817 2.593989 8.114877 4.954033 4.489625 4.786865 5.607222 3.432223 5.469745 6.537686 2.169079 5.063035 3.876924 6.689924 1.083150 5.986889 3.405457 7.427017 5.101828 2.144963 7.087641 4.364252 6.582206 5.917908 7.424353 6.681299 6.719486 2.474717 4.292889 4.961101 7.258349 0.000000 5.061955 7.676551 2.594566 6.327295 7.203675 6.414224 6.328310 5.289526 3.432076 6.127975 5.069474 2.171221 6.245338 3.875180 5.853555 1.083274 6.906835 3.405026 5.806274 6.704007 2.143372 7.194354 6.510409 7.295411 6.379817 5.875564 7.109270 4.624064 2.479056 6.726253 4.959788 6.069395 0.000000 5.044160 2.594030 9.867879 6.440880 6.130360 7.607723 6.123634 3.431880 6.319617 5.294811 3.876696 6.264219 2.171704 7.659314 3.405745 7.528290 1.083140 8.734369 7.310235 2.143376 8.640118 6.886908 7.118506 5.918098 6.387040 5.102017 4.988097 4.960963 5.406595 2.479244 8.003903 4.283926 7.777126 0.000000 5.033694 10.208980 2.594299 5.633518 6.950590 6.117587 5.336043 6.485167 3.433451 5.724642 6.715614 3.876456 7.659786 2.170038 8.009163 3.404862 8.825383 1.083197 5.048468 8.941335 2.144766 7.124720 4.756805 6.344315 5.247001 5.987310 6.716255 6.065278 4.960196 7.817038 2.473894 8.417293 4.283631 9.748099 0.000000 3.630945 7.835333 5.250797 2.129483 3.232967 2.156364 2.852278 4.531024 3.134133 5.222526 4.296340 3.891338 5.900717 2.946118 5.506721 4.400990 6.846802 3.582930 1.078037 6.643338 4.236452 3.156038 2.765645 3.830103 5.231553 5.933396 5.801831 3.427555 4.508134 6.405371 2.956609 5.750048 5.266260 7.886837 4.028332 0.000000 5.519552 6.261505 8.876210 3.137334 2.101793 2.152013 4.491653 5.065390 6.128120 7.149380 4.254023 6.553299 5.991294 6.677740 4.557269 7.418689 6.226504 7.529502 3.142543 5.562941 7.838653 1.078801 5.167749 4.641043 7.628306 7.890306 7.177296 3.777347 6.478148 6.789903 6.701429 4.386959 7.966596 7.137262 8.147117 4.170372 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3319399 0.1793476 0.1566928 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= 1.19D-06 NBF= 1001 NBsUse= 996 1.00D-06 EigRej= 9.96D-07 NBFU= 996 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= 1114 1111 1111 1114 1114 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.52898285104 -1272.59610030241 -0.067117451364 -1272.59616803002 -0.000067727615 -1272.59643395956 -0.000265929534 -1272.59645785550 -0.000023895947 -1272.59646101167 -0.000003156164 -1272.59646141178 -0.000000400111 -1272.59646145310 -0.000000041320 -1272.59646145651 -0.000000003415 -1272.59646145683 -0.000000000312 -1272.59646145685 -0.000000000020 -1272.59646145693 -0.000000000084 -1272.59646146 12 1.267708518141e+03 -6.744049747930e+03 2.324436504496e+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. PT35389.600S Tue Jul 27 22:40:39 2021 GINC-BELVIS23 PAULAPLA 27-Jul-2021 0 Single Point flusilazole CONF40water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1272.5964615 RMSD=2.344e-09 Dipole=-0.4359804,-0.0699187,2.5298404 Quadrupole=-2.3751919,-3.3933108,5.7685027,-6.9479803,-1.8283683,7.8724878 PG=C01 [X(C16H15F2N3Si1)] 0 0.0288007376 0.3930331753 1.4897395309 0 5.0763498269 -0.5294626631 -1.6707383038 0 -4.2787023825 -3.5259543207 -0.0941027746 0 -0.7213248416 2.3772850043 -0.3876905511 0 0.248898294 3.0411440355 -1.0725420711 0 -1.3145792294 2.2473199014 -2.4984815108 0 -0.6226452124 2.1426046891 1.0541723398 0 1.6037290336 0.0728888203 0.5103673612 0 -1.3042428643 -0.83951357 0.9695088819 0 0.3305546085 0.3514191991 3.3376032685 0 1.5689482769 -0.0454380446 -0.8908819281 0 -0.9960640162 -2.0309189378 0.2936114328 0 2.8510166285 -0.020198479 1.1482164504 0 -2.6530192246 -0.5902849281 1.2796708855 0 2.7298185168 -0.246522007 -1.6339652151 0 -1.9879135978 -2.9431467304 -0.0685275767 0 4.0271289645 -0.2234888522 0.4247610637 0 -3.6612847923 -1.4861994303 0.928740603 0 -1.6340868969 1.9059452492 -1.251688912 0 3.9323917106 -0.3302508655 -0.9513905962 0 -3.2982828764 -2.6429922814 0.2590842412 0 -0.1540973078 2.9342168354 -2.3291675376 0 -1.6088034907 2.3027496915 1.4956698503 0 0.0446719346 2.903292619 1.4609107152 0 -0.6042386014 0.5472844199 3.8719116556 0 0.7015922973 -0.6280449573 3.6529430166 0 1.0592104684 1.1101048164 3.6379088245 0 0.6260371728 0.0144481782 -1.4236682179 0 0.0312838887 -2.2618148623 0.0357879205 0 2.9219152791 0.06450349 2.2271079963 0 -2.9387823479 0.318596463 1.7989274192 0 2.7087842291 -0.3373586504 -2.7130945054 0 -1.7548694112 -3.8616331388 -0.5934616545 0 4.9918534962 -0.2978770486 0.9115518354 0 -4.7018057679 -1.2957388701 1.161887234 0 -2.4974209484 1.340474043 -0.9401420488 0 0.4042294343 3.3707454635 -3.1425102609