Gaussian 16 GINC-INDIO PAULAPLA Optimization flusilazole CONF49 gas EM64L-G16RevC.01 22-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 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-2562215/Gau-10640.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2562215/" chk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/gas/CONF49/opt-b3lyp #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF49 gas 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 1.9156 1.8757 1.8779 1.872 1.3364 1.3355 1.3339 1.443 1.3378 1.3149 1.3111 1.3446 1.0915 1.0936 1.3988 1.3963 1.3953 1.398 1.091 1.0889 1.0911 1.3855 1.0831 1.3872 1.0831 1.3871 1.0831 1.3854 1.0847 1.3819 1.0818 1.3806 1.0818 1.3805 1.0819 1.3824 1.0818 1.0792 1.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 109.1195 103.8869 111.1808 110.0945 111.8007 110.4689 121.3227 109.4512 129.2262 102.8465 102.5391 114.5566 108.8559 109.6483 107.444 109.511 106.496 120.9752 121.4309 117.583 121.5113 121.0618 117.4182 111.1782 110.3484 111.7718 108.0255 108.2086 107.142 121.6302 120.3157 118.0518 121.8163 120.0338 118.1499 121.7339 120.0876 118.1769 121.8979 120.1343 117.9654 118.6667 121.0795 120.2537 118.5756 121.2207 120.2037 118.5837 121.1758 120.2403 118.4726 121.3295 120.198 110.4274 123.1064 126.4662 119.0849 119.1156 121.799 119.1679 119.0128 121.8193 114.7356 121.7438 123.5206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -54.3097 65.9765 -177.8855 -171.7151 -51.4289 64.7092 69.4607 -170.2531 -54.1151 62.0454 -119.1838 175.4553 -5.7739 -61.3574 117.4134 -123.1101 55.7921 120.1642 -60.9336 -3.7988 175.1035 178.2796 -61.8769 57.2425 -59.4905 60.3529 179.4723 63.4844 -176.6722 -57.5527 -179.8417 0.1317 -51.3832 -172.4497 72.2661 128.6493 7.5828 -107.7015 -0.0789 179.9237 179.8917 -0.1057 -0.1473 179.7694 -0.0108 179.9865 0.1021 -179.8128 179.4845 0.0375 0.6678 -178.7792 -179.286 0.2468 -0.475 179.0577 178.937 -1.0794 -0.0037 179.9799 -178.9859 1.5894 -0.0403 -179.4649 -0.3563 179.7725 179.1028 -0.7684 -0.0105 -179.9699 -179.9944 0.0462 -0.0226 179.7933 -179.564 0.2519 0.0965 -179.9246 179.5331 -0.4879 -179.9328 -0.1729 -0.0605 179.6993 -179.9462 0.0695 0.0136 -179.9707 -179.8817 0.3585 0.3006 -179.4591 179.9042 -0.1114 -0.075 179.9094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1851.2044168899 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= 1.03D-06 NBF= 582 NBsUse= 580 1.00D-06 EigRej= 9.91D-07 NBFU= 580 Berny optimization. local minimum Step number 17 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00216 0.00540 0.00917 0.01114 0.01590 0.01684 0.01743 0.02102 0.02157 0.02194 0.02202 0.02206 0.02233 0.02254 0.02256 0.02296 0.02298 0.02302 0.02306 0.02319 0.02324 0.02335 0.02346 0.02593 0.02611 0.03341 0.03850 0.05420 0.05505 0.05743 0.05935 0.06146 0.06283 0.06511 0.09716 0.11927 0.14338 0.15299 0.15897 0.15949 0.15986 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16010 0.16028 0.16082 0.16119 0.18935 0.20755 0.20981 0.21179 0.21974 0.22004 0.22309 0.22702 0.23016 0.23582 0.24099 0.24284 0.24803 0.24867 0.25000 0.25001 0.28318 0.34335 0.34607 0.34682 0.34713 0.34844 0.35266 0.35445 0.35630 0.35647 0.35772 0.35778 0.35779 0.35782 0.35917 0.36129 0.36759 0.39970 0.42722 0.42991 0.43069 0.43127 0.46187 0.46632 0.47211 0.47798 0.47984 0.48708 0.48728 0.49154 0.50025 0.52422 0.55491 0.58121 0.58131 0.60975 0.69347 -4.73250233e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.63627 3.55951 3.56001 3.54133 2.56025 2.55834 2.56515 2.75663 2.54957 2.50709 2.50159 2.56622 2.06415 2.06608 2.65928 2.65365 2.65303 2.65699 2.06615 2.06380 2.06702 2.63116 2.04935 2.63465 2.04951 2.63460 2.04913 2.63151 2.05176 2.61980 2.04622 2.61777 2.04641 2.61793 2.04656 2.62071 2.04643 2.03903 2.03966 1.87414 1.84618 1.91527 1.93098 1.94633 1.94680 2.11378 1.90824 2.25823 1.79078 1.79158 1.98254 1.91070 1.92695 1.87224 1.89453 1.87304 2.09728 2.13081 2.05509 2.11988 2.11101 2.05229 1.94260 1.90947 1.94166 1.89551 1.89650 1.87637 2.12173 2.10116 2.06029 2.12366 2.09487 2.06466 2.12197 2.09425 2.06694 2.12535 2.09738 2.06042 2.06592 2.12560 2.09166 2.06574 2.12831 2.08913 2.06584 2.12779 2.08956 2.06392 2.12999 2.08927 1.92886 2.14546 2.20886 2.07387 2.07354 2.13577 2.07511 2.07268 2.13540 2.00524 2.12292 2.15502 -0.87509 1.21707 -3.00781 -2.93768 -0.84552 1.21278 1.24327 -2.94776 -0.88946 1.09184 -2.04683 3.09867 -0.04001 -1.00691 2.13760 -2.20168 0.93931 2.05721 -1.08499 -0.12014 3.02085 -3.09327 -0.99840 1.07213 -1.01887 1.07600 -3.13666 1.14987 -3.03845 -0.96792 3.07838 0.01159 -1.15319 3.01614 0.99739 1.89703 -0.21683 -2.23558 -0.01083 3.12824 -3.06953 0.06954 -0.00907 3.12836 0.00487 -3.13408 0.00288 -3.13446 -3.12945 0.01482 0.00934 -3.12956 3.13341 -0.01366 -0.00533 3.13079 3.14128 -0.00010 0.00027 -3.14111 -3.14096 0.00969 0.00006 -3.13248 -0.00599 3.13291 3.13298 -0.01131 -0.00039 3.14130 3.14100 -0.00050 -0.00186 3.13825 -3.13807 0.00205 -0.00026 -3.14100 3.13246 -0.00828 -3.14117 -0.00167 0.00306 -3.14061 -3.14130 0.00017 0.00020 -3.14151 -3.13816 0.00552 0.00488 -3.13463 -3.14157 0.00014 -0.00080 3.14090 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 0.00001 0.00003 0.00003 0.00001 0.00003 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 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 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0.00006 -0.00003 0.00004 0.00009 0.00008 0.00008 0.00009 0.00008 0.00008 0.00011 0.00010 0.00010 0.00019 0.00012 0.00008 0.00007 0.00003 0.00016 0.00014 0.00011 -0.00016 -0.00008 -0.00023 -0.00015 -0.00005 -0.00003 0.00012 0.00004 -0.00005 -0.00006 0.00003 0.00006 -0.00001 0.00001 -0.00005 -0.00003 -0.00001 0.00002 0.00005 0.00006 -0.00001 0.00000 -0.00005 -0.00006 0.00001 0.00000 0.00002 0.00003 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00006 0.00000 0.00001 0.00001 0.00003 0.00003 0.00006 0.00005 0.00007 0.00005 0.00002 0.00006 0.00000 0.00001 0.00001 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00006 -0.00005 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0.00006 -0.00003 -0.00005 -0.00000 -0.00002 0.00004 0.00006 0.00001 0.00003 0.00001 0.00001 0.00006 0.00006 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00004 0.00000 0.00004 0.00002 0.00001 0.00003 0.00001 -0.00001 -0.00004 -0.00002 -0.00006 -0.00002 -0.00000 -0.00003 -0.00001 3.63621 3.55951 3.56002 3.54134 2.56028 2.55837 2.56521 2.75668 2.54964 2.50714 2.50161 2.56628 2.06415 2.06609 2.65928 2.65368 2.65305 2.65701 2.06617 2.06380 2.06703 2.63116 2.04935 2.63465 2.04951 2.63459 2.04914 2.63151 2.05176 2.61980 2.04623 2.61778 2.04642 2.61795 2.04657 2.62072 2.04643 2.03902 2.03966 1.87409 1.84613 1.91537 1.93101 1.94632 1.94678 2.11380 1.90827 2.25818 1.79075 1.79160 1.98255 1.91062 1.92697 1.87220 1.89455 1.87311 2.09730 2.13078 2.05511 2.11987 2.11102 2.05229 1.94247 1.90948 1.94168 1.89554 1.89650 1.87644 2.12172 2.10115 2.06032 2.12365 2.09488 2.06465 2.12196 2.09425 2.06696 2.12535 2.09738 2.06041 2.06592 2.12562 2.09164 2.06574 2.12834 2.08911 2.06584 2.12782 2.08953 2.06392 2.13002 2.08925 1.92884 2.14544 2.20891 2.07387 2.07353 2.13578 2.07510 2.07267 2.13541 2.00525 2.12290 2.15503 -0.87517 1.21689 -3.00795 -2.93775 -0.84569 1.21266 1.24319 -2.94794 -0.88958 1.09144 -2.04722 3.09819 -0.04047 -1.00739 2.13713 -2.20155 0.93941 2.05742 -1.08480 -0.11992 3.02104 -3.09307 -0.99823 1.07240 -1.01869 1.07615 -3.13640 1.15007 -3.03828 -0.96764 3.07834 0.01174 -1.15274 3.01671 0.99789 1.89726 -0.21647 -2.23529 -0.01102 3.12823 -3.06953 0.06972 -0.00912 3.12830 0.00502 -3.13412 0.00283 -3.13451 -3.12950 0.01473 0.00929 -3.12967 3.13345 -0.01361 -0.00528 3.13085 3.14125 -0.00015 0.00027 -3.14113 -3.14092 0.00975 0.00006 -3.13245 -0.00597 3.13292 3.13304 -0.01125 -0.00039 3.14129 3.14101 -0.00049 -0.00186 3.13826 -3.13808 0.00205 -0.00026 -3.14100 3.13244 -0.00830 -3.14117 -0.00163 0.00307 -3.14058 -3.14128 0.00018 0.00023 -3.14150 -3.13817 0.00547 0.00486 -3.13469 -3.14158 0.00014 -0.00083 3.14089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.001706 0.000339 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.307079e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 22 7 8 9 10 20 21 5 7 19 22 19 22 23 24 11 13 12 14 25 26 27 15 28 16 29 17 30 18 31 20 32 21 33 20 34 21 35 36 37 1.9242 1.8836 1.8839 1.874 1.3548 1.3538 1.3574 1.4587 1.3492 1.3267 1.3238 1.358 1.0923 1.0933 1.4072 1.4043 1.4039 1.406 1.0934 1.0921 1.0938 1.3923 1.0845 1.3942 1.0846 1.3942 1.0844 1.3925 1.0857 1.3863 1.0828 1.3853 1.0829 1.3854 1.083 1.3868 1.0829 1.079 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 107.3806 105.7784 109.7369 110.637 111.5165 111.5431 121.1109 109.3343 129.3871 102.6041 102.6499 113.5912 109.4751 110.4059 107.2713 108.5485 107.3172 120.1652 122.0864 117.7482 121.4603 120.952 117.5877 111.3026 109.4047 111.2487 108.6046 108.6613 107.5079 121.566 120.3877 118.0462 121.6766 120.027 118.2964 121.5802 119.9919 118.4272 121.7737 120.171 118.0533 118.3686 121.7878 119.8434 118.3583 121.9434 119.6983 118.364 121.9132 119.7227 118.254 122.0396 119.7064 110.5155 122.9259 126.5584 118.8241 118.805 122.3708 118.8948 118.7556 122.3496 114.8917 121.6341 123.4737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -50.1388 69.7332 -172.335 -168.3169 -48.4448 69.4869 71.234 -168.894 -50.9622 62.5577 -117.2749 177.5405 -2.2921 -57.6918 122.4755 -126.1471 53.8183 117.8693 -62.1653 -6.8833 173.0822 -177.2311 -57.2039 61.4288 -58.377 61.6501 -179.7171 65.8824 -174.0904 -55.4577 176.3782 0.6643 -66.0729 172.8119 57.1462 108.6918 -12.4234 -128.0891 -0.6204 179.2351 -175.8714 3.9841 -0.5196 179.2419 0.2792 -179.5698 0.1653 -179.5913 -179.3044 0.8494 0.5354 -179.3109 179.531 -0.7825 -0.3055 179.381 179.9822 -0.0059 0.0157 -179.9724 -179.9635 0.5553 0.0032 -179.478 -0.3429 179.5024 179.5068 -0.6479 -0.0222 179.9831 179.9661 -0.0286 -0.1067 179.8086 -179.7979 0.1174 -0.0148 -179.9661 179.477 -0.4743 -179.976 -0.0955 0.1755 -179.944 -179.9834 0.01 0.0114 -179.9951 -179.8033 0.3162 0.2795 -179.6011 -179.9985 0.0081 -0.046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0363288446 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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3.696334 1.084356 2.814081 3.874694 4.406376 2.135151 3.689633 5.512340 3.364164 4.376264 6.627482 4.213448 5.178182 4.342584 5.019245 5.178964 4.309316 4.241848 0.000000 2.998056 6.547516 4.485298 4.358906 5.512093 6.085865 3.191057 3.423943 2.165681 4.778451 4.633758 3.396300 3.298474 1.085742 5.495302 3.873321 4.420448 2.130751 4.815141 5.377419 3.362009 6.372135 2.530475 3.743425 5.216926 5.449023 5.094146 5.164065 4.307113 2.768563 0.000000 5.029616 2.590249 10.267514 4.832660 4.906839 4.366283 5.516926 3.431996 6.523419 5.570537 2.167836 7.533281 3.873074 6.954359 1.082815 8.727467 3.400209 8.226700 4.503925 2.142068 9.005862 4.600837 5.807412 6.500818 5.697209 5.109684 6.607109 2.472942 7.551143 4.957142 6.477204 0.000000 5.048731 9.650607 2.587528 7.578817 8.086102 9.698658 6.214886 6.214467 3.432407 5.287179 7.525071 2.171198 6.136640 3.870472 8.559393 1.082914 7.357177 3.399655 8.646491 8.457254 2.139643 9.333207 6.331785 6.078072 5.074665 6.377694 5.002182 7.884117 2.481522 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11.151049 3.134586 2.104091 2.150806 4.481200 5.371209 7.092380 5.131107 4.477665 7.999176 6.688205 7.781314 5.189112 9.335045 7.200854 9.145820 3.136339 6.529466 9.817178 1.079342 5.198010 4.772444 5.923748 4.201669 5.534409 3.448610 7.803100 7.487225 7.401266 4.944801 10.101772 8.268984 9.792757 4.164544 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3417568 0.1674006 0.1281840 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= 594 594 594 594 594 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 1840.9875479523 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 -0.0362898415 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1841.7316237388 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 -0.0364296020 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1843.6663041749 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 -0.0366696012 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1845.7279949857 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 -0.0369330189 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1846.7768065878 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 -0.0370175645 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1848.4952381398 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 -0.0371729729 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1848.0933238700 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 -0.0371228492 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1848.4682559516 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 -0.0371741788 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1848.5809130212 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 -0.0371991581 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1848.7220835698 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 -0.0372151221 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1848.7627633737 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 -0.0372073768 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1848.8736372426 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 -0.0372128055 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1849.0674819097 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 -0.0372219651 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1849.2253659064 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 -0.0372265782 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1849.2695785654 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 -0.0372306677 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 604 A 582 A 582 926 604 82 82 1849.2504592620 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 -0.0372299633 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= 9.14D-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= 594 594 594 594 594 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1271.96233840980 -1272.18215040701 -0.219811997213 -1272.45524217119 -0.273091764183 -1272.48881588362 -0.033573712427 -1272.50435023502 -0.015534351404 -1272.50498124478 -0.000631009751 -1272.50508724934 -0.000106004560 -1272.50509668051 -0.000009431178 -1272.50509721451 -0.000000533997 -1272.50509732162 -0.000000107112 -1272.50509732976 -0.000000008140 -1272.50509733077 -0.000000001007 -1272.50509733086 -0.000000000090 -1272.50509733074 0.000000000116 -1272.50509733079 -0.000000000045 -1272.50509733088 -0.000000000091 -1272.50509733 16 1.268648732073e+03 -6.688128139698e+03 2.295806222249e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2760376320 LenX= 2759632871 LenY= 2759267451 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. 9.68546357e-01 -2.08003393e-01 6.10364887e-02 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 -0.001363542 -0.000307679 0.002466302 0.012677349 -0.001934881 -0.005292350 -0.007177885 -0.012055893 0.000355094 -0.006002049 -0.010230999 -0.003310788 0.001764671 0.002566663 0.019089500 0.005330762 0.010375029 -0.010455793 -0.003734213 -0.006553462 0.000878671 -0.004151517 0.000893693 0.001656755 0.001946079 0.003828586 -0.000187351 0.000662311 0.001240648 0.000884596 -0.001500258 0.005827239 0.001142127 0.000964853 0.002332233 0.005218990 -0.002853918 -0.005119379 0.000717248 0.001743733 0.001891677 -0.005168022 0.003065931 0.004582398 -0.000812066 -0.001657406 -0.001796862 0.004988862 0.001403932 -0.005290833 -0.000980501 -0.000913662 -0.002431437 -0.004910407 -0.004334025 -0.007589747 -0.014660414 -0.007149310 0.001274652 0.002931675 0.004113801 0.006763359 -0.000203751 0.007195948 0.014648121 0.006074082 0.000489613 -0.000760265 -0.000471036 -0.000627387 0.000568598 0.001288774 0.000914380 -0.001929743 0.000693834 0.000772708 0.001394196 -0.001345330 -0.002166949 -0.000124483 0.000067414 -0.000689470 0.000906581 0.000010195 0.000132461 0.000498459 0.000933377 -0.000644124 -0.000618490 0.000032976 0.000347489 0.000286585 -0.000837041 0.001463420 -0.000022091 -0.000600295 -0.000799824 -0.001343786 0.000222432 0.001377064 -0.000399749 -0.000606870 -0.000767890 -0.001340180 -0.000136577 -0.000114485 -0.000431695 0.000040217 0.000281410 0.000402935 0.000285469 0.019089500 0.004534120 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1272.50820293872 -1272.50820628647 -0.000003347751 -1272.50820627580 0.000000010674 -1272.50820632290 -0.000000047107 -1272.50820632425 -0.000000001341 -1272.50820632476 -0.000000000516 -1272.50820632486 -0.000000000099 -1272.50820632483 0.000000000030 -1272.50820632484 -0.000000000011 -1272.50820632 9 1.268093783454e+03 -6.683726612149e+03 2.293911393071e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2760376320 LenX= 2759632871 LenY= 2759267451 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) PT85163.500S Thu Jul 22 08:09:03 2021 1.04499900e+00 -2.24823101e-01 6.79267348e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1272.5082063 5.571E-9 1.009E-5 -2.5586813,-5.7136605,8.2723418,-2.6225934,4.5658849,5.7092476 C01 [X(C16H15F2N3Si1)] -0.7571367 -0.6472114 0.3937561 -0.000000414 0.000000528 -0.000004472 0.000018694 -0.000002760 -0.000008230 -0.000012165 -0.000018158 0.000000374 -0.000020194 0.000005742 0.000004165 -0.000001358 -0.000001491 0.000048795 -0.000004546 0.000008272 -0.000019847 -0.000006964 -0.000025040 0.000000445 -0.000000190 0.000007439 0.000006727 -0.000003300 0.000005623 -0.000002770 -0.000003990 0.000016758 0.000006403 0.000001169 0.000004077 0.000000559 -0.000003671 0.000000511 0.000003840 0.000003019 -0.000011193 -0.000004052 -0.000002192 -0.000001905 -0.000004262 -0.000001901 0.000002369 -0.000000397 0.000001406 0.000003853 0.000004100 -0.000008234 -0.000006123 0.000002958 0.000001161 0.000003048 -0.000006352 0.000027413 -0.000021195 -0.000043630 -0.000017361 0.000006687 0.000011649 0.000012648 0.000018160 -0.000001004 0.000016738 0.000023476 0.000008453 0.000007620 0.000000222 -0.000001842 0.000001226 0.000002139 0.000006481 0.000004891 -0.000006858 -0.000004000 0.000000085 0.000001569 -0.000003833 -0.000001111 -0.000007664 0.000002339 -0.000008484 0.000003586 -0.000003226 -0.000000118 -0.000001059 0.000000223 -0.000000489 0.000000836 0.000000007 0.000000244 -0.000000650 -0.000000133 0.000004407 -0.000001184 -0.000001058 -0.000001906 -0.000003488 -0.000000503 0.000004119 0.000000205 -0.000002460 -0.000001597 -0.000003226 0.000000220 -0.000003365 -0.000001564 0.000002957 -0.000001291 -0.000001545 0.000001376 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-INDIO PAULAPLA Optimization flusilazole CONF49 gas 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 CONF49 gas 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/gas/CONF49/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 1.9242 1.8836 1.8839 1.874 1.3548 1.3538 1.3574 1.4587 1.3492 1.3267 1.3238 1.358 1.0923 1.0933 1.4072 1.4043 1.4039 1.406 1.0934 1.0921 1.0938 1.3923 1.0845 1.3942 1.0846 1.3942 1.0844 1.3925 1.0857 1.3863 1.0828 1.3853 1.0829 1.3854 1.083 1.3868 1.0829 1.079 1.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 37 107.3806 105.7784 109.7369 110.637 111.5165 111.5431 121.1109 109.3343 129.3871 102.6041 102.6499 113.5912 109.4751 110.4059 107.2713 108.5485 107.3172 120.1652 122.0864 117.7482 121.4603 120.952 117.5877 111.3026 109.4047 111.2487 108.6046 108.6613 107.5079 121.566 120.3877 118.0462 121.6766 120.027 118.2964 121.5802 119.9919 118.4272 121.7737 120.171 118.0533 118.3686 121.7878 119.8434 118.3583 121.9434 119.6983 118.364 121.9132 119.7227 118.254 122.0396 119.7064 110.5155 122.9259 126.5584 118.8241 118.805 122.3708 118.8948 118.7556 122.3496 114.8917 121.6341 123.4737 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -50.1388 69.7332 -172.335 -168.3169 -48.4448 69.4869 71.234 -168.894 -50.9622 62.5577 -117.2749 177.5405 -2.2921 -57.6918 122.4755 -126.1471 53.8183 117.8693 -62.1653 -6.8833 173.0822 -177.2311 -57.2039 61.4288 -58.377 61.6501 -179.7171 65.8824 -174.0904 -55.4577 176.3782 0.6643 -66.0729 172.8119 57.1462 108.6918 -12.4234 -128.0891 -0.6204 179.2351 -175.8714 3.9841 -0.5196 179.2419 0.2792 -179.5698 0.1653 -179.5913 -179.3044 0.8494 0.5354 -179.3109 179.531 -0.7825 -0.3055 179.381 179.9822 -0.0059 0.0157 -179.9724 -179.9635 0.5553 0.0032 -179.478 -0.3429 179.5024 179.5068 -0.6479 -0.0222 179.9831 179.9661 -0.0286 -0.1067 179.8086 -179.7979 0.1174 -0.0148 -179.9661 179.477 -0.4743 -179.976 -0.0955 0.1755 -179.944 -179.9834 0.01 0.0114 -179.9951 -179.8033 0.3162 0.2795 -179.6011 -179.9985 0.0081 -0.046 179.9605 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00105 0.00157 0.00236 0.00396 0.00520 0.00982 0.01044 0.01120 0.01699 0.01717 0.01756 0.01763 0.02051 0.02097 0.02221 0.02275 0.02293 0.02473 0.02501 0.02590 0.02693 0.02808 0.02854 0.02875 0.03154 0.03389 0.03395 0.03421 0.03675 0.03943 0.04005 0.04606 0.04819 0.05784 0.06964 0.07246 0.08459 0.09231 0.10334 0.10399 0.10420 0.10851 0.10903 0.10944 0.11036 0.11402 0.11610 0.12072 0.12100 0.12624 0.12840 0.13041 0.13733 0.14972 0.16021 0.17220 0.17437 0.17496 0.17570 0.17754 0.18502 0.18521 0.19307 0.21160 0.21667 0.21696 0.22540 0.23513 0.25961 0.27844 0.28749 0.29236 0.31904 0.33326 0.33370 0.33629 0.34068 0.34237 0.34940 0.35385 0.35524 0.35666 0.35761 0.35906 0.35990 0.36030 0.36568 0.36714 0.36811 0.36991 0.37380 0.40571 0.40623 0.40783 0.42309 0.42512 0.46093 0.46164 0.46553 0.46586 0.46766 0.50683 0.50915 0.50939 0.59374 Angle between quadratic step and forces= 80.42 degrees. 1 2 0.00080894 0.00000041 0.00000034 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 3.63627 3.55951 3.56001 3.54133 2.56025 2.55834 2.56515 2.75663 2.54957 2.50709 2.50159 2.56622 2.06415 2.06608 2.65928 2.65365 2.65303 2.65699 2.06615 2.06380 2.06702 2.63116 2.04935 2.63465 2.04951 2.63460 2.04913 2.63151 2.05176 2.61980 2.04622 2.61777 2.04641 2.61793 2.04656 2.62071 2.04643 2.03903 2.03966 1.87414 1.84618 1.91527 1.93098 1.94633 1.94680 2.11378 1.90824 2.25823 1.79078 1.79158 1.98254 1.91070 1.92695 1.87224 1.89453 1.87304 2.09728 2.13081 2.05509 2.11988 2.11101 2.05229 1.94260 1.90947 1.94166 1.89551 1.89650 1.87637 2.12173 2.10116 2.06029 2.12366 2.09487 2.06466 2.12197 2.09425 2.06694 2.12535 2.09738 2.06042 2.06592 2.12560 2.09166 2.06574 2.12831 2.08913 2.06584 2.12779 2.08956 2.06392 2.12999 2.08927 1.92886 2.14546 2.20886 2.07387 2.07354 2.13577 2.07511 2.07268 2.13540 2.00524 2.12292 2.15502 -0.87509 1.21707 -3.00781 -2.93768 -0.84552 1.21278 1.24327 -2.94776 -0.88946 1.09184 -2.04683 3.09867 -0.04001 -1.00691 2.13760 -2.20168 0.93931 2.05721 -1.08499 -0.12014 3.02085 -3.09327 -0.99840 1.07213 -1.01887 1.07600 -3.13666 1.14987 -3.03845 -0.96792 3.07838 0.01159 -1.15319 3.01614 0.99739 1.89703 -0.21683 -2.23558 -0.01083 3.12824 -3.06953 0.06954 -0.00907 3.12836 0.00487 -3.13408 0.00288 -3.13446 -3.12945 0.01482 0.00934 -3.12956 3.13341 -0.01366 -0.00533 3.13079 3.14128 -0.00010 0.00027 -3.14111 -3.14096 0.00969 0.00006 -3.13248 -0.00599 3.13291 3.13298 -0.01131 -0.00039 3.14130 3.14100 -0.00050 -0.00186 3.13825 -3.13807 0.00205 -0.00026 -3.14100 3.13246 -0.00828 -3.14117 -0.00167 0.00306 -3.14061 -3.14130 0.00017 0.00020 -3.14151 -3.13816 0.00552 0.00488 -3.13463 -3.14157 0.00014 -0.00080 3.14090 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9.145820 3.136339 6.529466 9.817178 1.079342 5.198010 4.772444 5.923748 4.201669 5.534409 3.448610 7.803100 7.487225 7.401266 4.944801 10.101772 8.268984 9.792757 4.164544 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3417568 0.1674006 0.1281840 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= 9.14D-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= 594 594 594 594 594 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.50820632486 -1272.50820632 1 1.268093783362e+03 -6.683726610299e+03 2.293911391313e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2760376320 LenX= 2759632871 LenY= 2759267451 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 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= 2760376320 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= 810000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.07% of shell-pairs survive, threshold= 0.20 IRatSp=80. 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= 3.07D+02 5.62D+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= 7.97D+01 1.37D+00. 111 vectors produced by pass 2 Test12= 4.09D-14 1.00D-09 XBig12= 7.71D-01 6.72D-02. 111 vectors produced by pass 3 Test12= 4.09D-14 1.00D-09 XBig12= 4.45D-03 4.69D-03. 111 vectors produced by pass 4 Test12= 4.09D-14 1.00D-09 XBig12= 1.02D-05 1.83D-04. 107 vectors produced by pass 5 Test12= 4.09D-14 1.00D-09 XBig12= 1.47D-08 1.04D-05. 39 vectors produced by pass 6 Test12= 4.09D-14 1.00D-09 XBig12= 1.76D-11 2.65D-07. 3 vectors produced by pass 7 Test12= 4.09D-14 1.00D-09 XBig12= 2.00D-14 9.50D-09. InvSVY: IOpt=1 It= 1 EMax= 5.69D-15 Solved reduced A of dimension 704 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.435 2.131 202.905 -1.737 -21.118 184.589 419.527 3.938 306.607 -5.170 -48.448 317.770 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT60076.900S Thu Jul 22 09:32:33 2021 1.04499756e+00 -2.24821970e-01 6.79265324e-02 2.87435468e+02 2.13076752e+00 2.02905164e+02 -1.73661627e+00 -2.11179591e+01 1.84588761e+02 -3.5650 -3.1759 -0.7360 0.0008 0.0009 0.0014 22.5149 30.2601 39.9763 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 22.5118 30.2548 39.9760 41.5552 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0.000004398 -0.000001194 -0.000001055 -0.000001909 -0.000003493 -0.000000495 0.000004115 0.000000211 -0.000002458 -0.000001598 -0.000003228 0.000000219 -0.000003368 -0.000001572 0.000002952 -0.000001295 -0.000001553 0.000001376 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 22-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 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/gas/CONF49/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction flusilazole CONF49 gas 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 1849.2504592620 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 -0.0372299633 0.000000 6.026003 0.000000 6.027187 9.945560 0.000000 2.842068 6.567715 8.230704 0.000000 3.374031 7.003940 9.084890 1.357421 0.000000 4.763366 6.448002 10.265921 2.196480 2.262935 0.000000 1.924231 6.834435 6.803279 1.458748 2.452916 3.619045 0.000000 1.883612 4.142622 6.917254 3.371540 3.939500 4.583708 3.068560 0.000000 1.883874 6.935675 4.143330 4.352298 5.081951 6.384955 3.036948 3.098109 0.000000 1.873993 6.934058 6.943100 3.639565 3.445254 5.381828 3.106447 3.106307 3.107015 0.000000 2.862200 3.621348 8.318845 3.275281 3.550401 3.827953 3.579642 1.407229 4.412194 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4.552492 4.187377 5.076549 3.827933 5.870187 5.251235 6.291571 4.965530 3.253463 6.596079 5.550942 3.886626 1.760520 0.000000 2.489183 6.830767 6.929087 4.610500 4.407812 6.232548 4.066457 3.318171 3.380617 1.093361 3.861476 3.340881 4.183584 4.740231 5.011537 4.651397 5.264979 5.749496 5.729122 5.586898 5.681481 5.473617 4.902293 4.275024 0.000000 2.462619 6.826780 7.990674 3.336406 2.784919 4.756782 3.263915 3.314944 4.037196 1.092115 3.368332 4.428173 4.585155 5.255109 4.637093 5.812997 5.591718 6.470811 4.467450 5.583234 6.673456 3.823675 4.288929 3.450878 1.774841 0.000000 2.488788 7.996599 6.795525 4.012751 3.775178 5.892794 3.328861 4.056100 3.295212 1.093822 4.622199 3.277000 5.109010 4.616065 5.961178 4.559886 6.349787 5.609471 5.322656 6.680525 5.555112 5.039071 4.265759 3.095512 1.776858 1.762927 0.000000 2.983967 4.485433 8.849439 2.745627 2.672600 3.146739 3.370424 2.168021 4.774949 3.343118 1.084469 5.746915 3.399216 5.476676 2.129465 7.067120 3.874348 6.845870 3.023272 3.361190 7.509877 2.884100 3.978132 4.223089 3.775123 2.810655 4.288387 0.000000 3.005024 8.121486 4.488676 5.605291 5.882475 7.655086 4.430288 4.348421 2.161277 2.826222 5.481048 1.084552 4.710535 3.394602 6.642372 2.133915 6.016448 3.874480 6.770636 6.840198 3.363335 7.125071 4.890308 4.372610 2.636111 3.914097 2.641207 5.665975 0.000000 3.019204 4.489769 5.496534 5.107254 5.908342 6.473681 4.349065 2.161037 2.813703 4.419012 3.397038 3.696334 1.084356 2.814081 3.874694 4.406376 2.135151 3.689633 5.512340 3.364164 4.376264 6.627482 4.213448 5.178182 4.342584 5.019245 5.178964 4.309316 4.241848 0.000000 2.998056 6.547516 4.485298 4.358906 5.512093 6.085865 3.191057 3.423943 2.165681 4.778451 4.633758 3.396300 3.298474 1.085742 5.495302 3.873321 4.420448 2.130751 4.815141 5.377419 3.362009 6.372135 2.530475 3.743425 5.216926 5.449023 5.094146 5.164065 4.307113 2.768563 0.000000 5.029616 2.590249 10.267514 4.832660 4.906839 4.366283 5.516926 3.431996 6.523419 5.570537 2.167836 7.533281 3.873074 6.954359 1.082815 8.727467 3.400209 8.226700 4.503925 2.142068 9.005862 4.600837 5.807412 6.500818 5.697209 5.109684 6.607109 2.472942 7.551143 4.957142 6.477204 0.000000 5.048731 9.650607 2.587528 7.578817 8.086102 9.698658 6.214886 6.214467 3.432407 5.287179 7.525071 2.171198 6.136640 3.870472 8.559393 1.082914 7.357177 3.399655 8.646491 8.457254 2.139643 9.333207 6.331785 6.078072 5.074665 6.377694 5.002182 7.884117 2.481522 5.304396 4.955780 9.562716 0.000000 5.057090 2.586892 7.602799 6.472246 7.193087 7.138492 6.169959 3.431749 5.278934 6.273031 3.872866 6.131585 2.170927 5.154538 3.399676 6.778399 1.082994 5.899461 6.443025 2.140048 6.651834 7.524110 5.983072 7.164382 6.084617 6.580155 7.216379 4.956840 6.561699 2.483112 4.819205 4.277085 7.598730 0.000000 5.042860 8.382709 2.586504 6.711992 7.818372 8.519970 5.403732 5.611794 3.434518 6.531929 6.936721 3.872751 5.144065 2.170690 7.710886 3.399470 6.135070 1.082923 7.225785 7.336428 2.141136 8.771894 4.760540 5.640012 6.772233 7.409886 6.619544 7.532858 4.956965 4.233111 2.477988 8.746460 4.275830 6.174113 0.000000 4.190009 6.092618 8.813424 2.137078 3.235655 2.149011 2.870769 4.002953 5.346991 5.485384 3.802117 6.684384 4.793562 5.259049 4.439878 7.714225 5.324636 6.503441 1.079007 5.143574 7.606956 3.150994 2.545642 3.655643 6.327479 5.267582 5.977878 3.655587 7.077877 5.347345 4.429916 4.769170 8.730785 6.166082 6.776759 0.000000 5.289023 7.412477 11.151049 3.134586 2.104091 2.150806 4.481200 5.371209 7.092380 5.131107 4.477665 7.999176 6.688205 7.781314 5.189112 9.335045 7.200854 9.145820 3.136339 6.529466 9.817178 1.079342 5.198010 4.772444 5.923748 4.201669 5.534409 3.448610 7.803100 7.487225 7.401266 4.944801 10.101772 8.268984 9.792757 4.164544 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3417568 0.1674006 0.1281840 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= 9.14D-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= 594 594 594 594 594 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.50820632491 -1272.50820632473 0.000000000175 -1272.50820632 2 1.268093783506e+03 -6.683726608210e+03 2.293911389080e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2760376320 LenX= 2759632871 LenY= 2759267451 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. PT691.900S Thu Jul 22 09:33:33 2021 GINC-INDIO PAULAPLA 22-Jul-2021 0 Wavefunction flusilazole CONF49 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1272.5082063 RMSD=5.176e-09 Dipole=-0.7571361,-0.6472113,0.3937558 Quadrupole=-2.5586819,-5.713659,8.272341,-2.6225929,4.5658839,5.709246 PG=C01 [X(C16H15F2N3Si1)] 0 -0.5220666041 0.3676458181 0.766953202 0 4.9556864931 -0.302082404 -1.653458911 0 -3.4785439113 -4.8812080802 0.9560473147 0 -0.8243289153 2.7039805379 -0.8228672005 0 -0.5429306525 3.6721766339 0.0859806638 0 0.3465188967 4.1987428071 -1.9270974904 0 -1.526899105 1.4862117493 -0.4337910338 0 1.190909867 0.1353785255 0.0187847661 0 -1.4458814749 -1.272848463 0.8327292812 0 -0.4307619735 1.1741768447 2.4560414957 0 2.0350718459 1.2448119712 -0.1731581258 0 -1.8496520412 -1.8379738328 2.0528105348 0 1.6712992596 -1.1262969574 -0.3676381597 0 -1.7563628403 -1.9756447271 -0.3447941688 0 3.3009772534 1.1086047171 -0.736686527 0 -2.5338507935 -3.0515448282 2.1067177928 0 2.9374316664 -1.2847992998 -0.929324982 0 -2.4390908872 -3.1889955427 -0.3161448389 0 -0.27834643 3.0347731969 -2.0114584023 0 3.7252819085 -0.1588611989 -1.1046910154 0 -2.8143347813 -3.702196594 0.9163679753 0 0.1538678216 4.546271337 -0.628545428 0 -1.747071098 0.9323131343 -1.3491268211 0 -2.483625674 1.7652225675 0.0158566837 0 0.1767207554 0.5826637773 3.1463425317 0 0.0161839254 2.1660875863 2.3608122198 0 -1.4272500304 1.3023982929 2.888496819 0 1.711675784 2.2374768894 0.1202784542 0 -1.6310719249 -1.3291513573 2.9853211913 0 1.0550663591 -2.007352922 -0.2268393339 0 -1.4565375828 -1.5811364638 -1.3108707586 0 3.9503314258 1.9608368543 -0.8932971141 0 -2.8470722883 -3.4914861517 3.0453582718 0 3.314492744 -2.2555807983 -1.2264498684 0 -2.6799609959 -3.7341483101 -1.2203084123 0 -0.3583908708 2.4103119708 -2.8877557679 0 0.5281921358 5.4612443632 -0.195320319 Gaussian 16 22-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 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/gas/CONF49/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 CONF49 gas 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 1849.2504592620 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 -0.0372299633 0.000000 6.026003 0.000000 6.027187 9.945560 0.000000 2.842068 6.567715 8.230704 0.000000 3.374031 7.003940 9.084890 1.357421 0.000000 4.763366 6.448002 10.265921 2.196480 2.262935 0.000000 1.924231 6.834435 6.803279 1.458748 2.452916 3.619045 0.000000 1.883612 4.142622 6.917254 3.371540 3.939500 4.583708 3.068560 0.000000 1.883874 6.935675 4.143330 4.352298 5.081951 6.384955 3.036948 3.098109 0.000000 1.873993 6.934058 6.943100 3.639565 3.445254 5.381828 3.106447 3.106307 3.107015 0.000000 2.862200 3.621348 8.318845 3.275281 3.550401 3.827953 3.579642 1.407229 4.412194 3.605276 0.000000 2.877615 7.899875 3.621802 5.472674 5.994806 7.556771 4.163840 4.156489 1.403922 3.353937 5.435953 0.000000 2.886177 3.622135 6.509407 4.594172 5.304143 5.704648 4.130139 1.404251 3.343527 4.205236 2.406722 4.331530 0.000000 2.872365 7.040243 3.619447 4.795428 5.792743 6.711845 3.470594 3.643491 1.406017 4.418515 4.977527 2.403365 3.531399 0.000000 4.174400 2.359782 9.203538 4.423890 4.693007 4.437889 4.852084 2.443418 5.537784 4.911587 1.392348 6.556874 2.790490 5.936570 0.000000 4.187256 8.819957 2.358846 6.680644 7.297642 8.782646 5.297110 5.328207 2.443458 4.733047 6.673198 1.394198 5.245217 2.787823 7.709540 0.000000 4.192382 2.358698 7.592992 5.483844 6.141285 6.146350 5.277718 2.442572 4.724237 5.371406 2.790157 5.667037 1.394169 4.780235 2.428509 6.501836 0.000000 4.183035 8.050181 2.358499 6.131182 7.129713 8.058131 4.764819 4.933614 2.444994 5.545780 6.300574 2.790098 4.599205 1.392537 7.182939 2.428608 5.736632 0.000000 3.859085 6.217545 9.039365 1.349174 2.208062 1.323782 2.538890 3.832374 5.292272 4.841860 3.454738 6.536891 4.880345 5.483301 4.259897 7.686998 5.492809 6.802808 0.000000 4.671213 1.354826 8.856766 5.382773 5.857661 5.575043 5.544527 2.787798 5.633427 5.632806 2.386391 6.623377 2.387053 5.824652 1.386337 7.606412 1.385351 6.913972 5.201016 0.000000 4.673375 8.862168 1.353815 6.929947 7.760812 8.972242 5.513620 5.619130 2.789515 5.641900 7.012610 2.386931 5.329619 2.385543 7.954460 1.385262 6.506398 1.386821 7.771111 7.707561 0.000000 4.457041 6.900322 10.226569 2.094914 1.326694 1.357987 3.496694 4.577168 6.209402 4.607330 3.827001 7.208491 5.877814 6.801830 4.661925 8.510717 6.468391 8.164275 2.093773 5.926212 8.901360 0.000000 2.509438 6.822266 6.489134 2.065722 3.319087 3.922593 1.092300 3.337367 3.116721 4.033668 3.973055 4.388415 4.109313 3.076522 5.088119 5.332261 5.199653 4.304780 2.648806 5.585433 5.267846 4.146505 0.000000 2.522911 7.899603 6.785931 2.082784 2.721707 4.207946 1.093323 4.019778 3.312713 3.243160 4.552492 4.187377 5.076549 3.827933 5.870187 5.251235 6.291571 4.965530 3.253463 6.596079 5.550942 3.886626 1.760520 0.000000 2.489183 6.830767 6.929087 4.610500 4.407812 6.232548 4.066457 3.318171 3.380617 1.093361 3.861476 3.340881 4.183584 4.740231 5.011537 4.651397 5.264979 5.749496 5.729122 5.586898 5.681481 5.473617 4.902293 4.275024 0.000000 2.462619 6.826780 7.990674 3.336406 2.784919 4.756782 3.263915 3.314944 4.037196 1.092115 3.368332 4.428173 4.585155 5.255109 4.637093 5.812997 5.591718 6.470811 4.467450 5.583234 6.673456 3.823675 4.288929 3.450878 1.774841 0.000000 2.488788 7.996599 6.795525 4.012751 3.775178 5.892794 3.328861 4.056100 3.295212 1.093822 4.622199 3.277000 5.109010 4.616065 5.961178 4.559886 6.349787 5.609471 5.322656 6.680525 5.555112 5.039071 4.265759 3.095512 1.776858 1.762927 0.000000 2.983967 4.485433 8.849439 2.745627 2.672600 3.146739 3.370424 2.168021 4.774949 3.343118 1.084469 5.746915 3.399216 5.476676 2.129465 7.067120 3.874348 6.845870 3.023272 3.361190 7.509877 2.884100 3.978132 4.223089 3.775123 2.810655 4.288387 0.000000 3.005024 8.121486 4.488676 5.605291 5.882475 7.655086 4.430288 4.348421 2.161277 2.826222 5.481048 1.084552 4.710535 3.394602 6.642372 2.133915 6.016448 3.874480 6.770636 6.840198 3.363335 7.125071 4.890308 4.372610 2.636111 3.914097 2.641207 5.665975 0.000000 3.019204 4.489769 5.496534 5.107254 5.908342 6.473681 4.349065 2.161037 2.813703 4.419012 3.397038 3.696334 1.084356 2.814081 3.874694 4.406376 2.135151 3.689633 5.512340 3.364164 4.376264 6.627482 4.213448 5.178182 4.342584 5.019245 5.178964 4.309316 4.241848 0.000000 2.998056 6.547516 4.485298 4.358906 5.512093 6.085865 3.191057 3.423943 2.165681 4.778451 4.633758 3.396300 3.298474 1.085742 5.495302 3.873321 4.420448 2.130751 4.815141 5.377419 3.362009 6.372135 2.530475 3.743425 5.216926 5.449023 5.094146 5.164065 4.307113 2.768563 0.000000 5.029616 2.590249 10.267514 4.832660 4.906839 4.366283 5.516926 3.431996 6.523419 5.570537 2.167836 7.533281 3.873074 6.954359 1.082815 8.727467 3.400209 8.226700 4.503925 2.142068 9.005862 4.600837 5.807412 6.500818 5.697209 5.109684 6.607109 2.472942 7.551143 4.957142 6.477204 0.000000 5.048731 9.650607 2.587528 7.578817 8.086102 9.698658 6.214886 6.214467 3.432407 5.287179 7.525071 2.171198 6.136640 3.870472 8.559393 1.082914 7.357177 3.399655 8.646491 8.457254 2.139643 9.333207 6.331785 6.078072 5.074665 6.377694 5.002182 7.884117 2.481522 5.304396 4.955780 9.562716 0.000000 5.057090 2.586892 7.602799 6.472246 7.193087 7.138492 6.169959 3.431749 5.278934 6.273031 3.872866 6.131585 2.170927 5.154538 3.399676 6.778399 1.082994 5.899461 6.443025 2.140048 6.651834 7.524110 5.983072 7.164382 6.084617 6.580155 7.216379 4.956840 6.561699 2.483112 4.819205 4.277085 7.598730 0.000000 5.042860 8.382709 2.586504 6.711992 7.818372 8.519970 5.403732 5.611794 3.434518 6.531929 6.936721 3.872751 5.144065 2.170690 7.710886 3.399470 6.135070 1.082923 7.225785 7.336428 2.141136 8.771894 4.760540 5.640012 6.772233 7.409886 6.619544 7.532858 4.956965 4.233111 2.477988 8.746460 4.275830 6.174113 0.000000 4.190009 6.092618 8.813424 2.137078 3.235655 2.149011 2.870769 4.002953 5.346991 5.485384 3.802117 6.684384 4.793562 5.259049 4.439878 7.714225 5.324636 6.503441 1.079007 5.143574 7.606956 3.150994 2.545642 3.655643 6.327479 5.267582 5.977878 3.655587 7.077877 5.347345 4.429916 4.769170 8.730785 6.166082 6.776759 0.000000 5.289023 7.412477 11.151049 3.134586 2.104091 2.150806 4.481200 5.371209 7.092380 5.131107 4.477665 7.999176 6.688205 7.781314 5.189112 9.335045 7.200854 9.145820 3.136339 6.529466 9.817178 1.079342 5.198010 4.772444 5.923748 4.201669 5.534409 3.448610 7.803100 7.487225 7.401266 4.944801 10.101772 8.268984 9.792757 4.164544 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3417568 0.1674006 0.1281840 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= 9.14D-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= 594 594 594 594 594 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.50820632491 -1272.50820632472 0.000000000192 -1272.50820632 2 1.268093783506e+03 -6.683726608210e+03 2.293911389080e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2760376320 LenX= 2759632871 LenY= 2759267451 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 5.1405 241.19 0.0040 0.000 79 85 0.18267 80 85 0.24768 81 86 0.11986 82 83 0.52689 82 86 0.28596 -1272.31929733 2 Singlet-A 5.1783 239.43 0.0055 0.000 78 83 -0.23587 78 84 -0.27105 79 84 0.14426 80 83 0.20602 81 83 0.40324 81 84 -0.23935 82 84 0.20014 82 86 0.10612 3 Singlet-A 5.3778 230.55 0.0112 0.000 79 85 -0.13145 80 85 -0.18642 81 86 -0.12235 82 83 0.39340 82 84 0.33053 82 85 -0.11323 82 86 -0.37595 4 Singlet-A 5.4557 227.26 0.0100 0.000 81 83 -0.14255 81 84 0.15024 82 83 -0.21618 82 84 0.58184 82 86 0.20228 5 Singlet-A 5.5439 223.64 0.0643 0.000 78 83 0.15062 80 83 -0.31062 81 83 0.48726 81 84 0.29292 81 86 0.12264 82 86 -0.10019 6 Singlet-A 5.6397 219.84 0.0376 0.000 79 83 -0.17875 80 83 -0.23125 81 85 -0.34234 82 85 0.51060 7 Singlet-A 5.7101 217.13 0.0754 0.000 78 83 0.11520 78 84 -0.11389 79 83 -0.11999 79 84 0.11371 80 83 0.41330 80 84 -0.13208 81 84 0.45608 81 85 -0.13679 82 85 0.11134 8 Singlet-A 5.7403 215.99 0.0033 0.000 79 83 0.23997 80 83 0.23743 80 84 0.23930 81 84 -0.16925 81 85 -0.13360 81 86 0.44743 82 86 -0.22183 9 Singlet-A 5.7862 214.27 0.0084 0.000 79 83 0.43391 80 84 -0.27941 81 85 -0.39974 81 86 -0.11163 82 85 -0.15238 10 Singlet-A 5.8206 213.01 0.0214 0.000 78 83 0.17120 79 84 0.12452 80 84 0.49446 81 85 -0.14629 81 86 -0.37485 PT27033.500S Thu Jul 22 10:11:08 2021 GINC-INDIO PAULAPLA 22-Jul-2021 0 Electronic spectrum flusilazole CONF49 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1272.5082063 RMSD=5.197e-09 PG=C01 [X(C16H15F2N3Si1)] 0 -0.5220666041 0.3676458181 0.766953202 0 4.9556864931 -0.302082404 -1.653458911 0 -3.4785439113 -4.8812080802 0.9560473147 0 -0.8243289153 2.7039805379 -0.8228672005 0 -0.5429306525 3.6721766339 0.0859806638 0 0.3465188967 4.1987428071 -1.9270974904 0 -1.526899105 1.4862117493 -0.4337910338 0 1.190909867 0.1353785255 0.0187847661 0 -1.4458814749 -1.272848463 0.8327292812 0 -0.4307619735 1.1741768447 2.4560414957 0 2.0350718459 1.2448119712 -0.1731581258 0 -1.8496520412 -1.8379738328 2.0528105348 0 1.6712992596 -1.1262969574 -0.3676381597 0 -1.7563628403 -1.9756447271 -0.3447941688 0 3.3009772534 1.1086047171 -0.736686527 0 -2.5338507935 -3.0515448282 2.1067177928 0 2.9374316664 -1.2847992998 -0.929324982 0 -2.4390908872 -3.1889955427 -0.3161448389 0 -0.27834643 3.0347731969 -2.0114584023 0 3.7252819085 -0.1588611989 -1.1046910154 0 -2.8143347813 -3.702196594 0.9163679753 0 0.1538678216 4.546271337 -0.628545428 0 -1.747071098 0.9323131343 -1.3491268211 0 -2.483625674 1.7652225675 0.0158566837 0 0.1767207554 0.5826637773 3.1463425317 0 0.0161839254 2.1660875863 2.3608122198 0 -1.4272500304 1.3023982929 2.888496819 0 1.711675784 2.2374768894 0.1202784542 0 -1.6310719249 -1.3291513573 2.9853211913 0 1.0550663591 -2.007352922 -0.2268393339 0 -1.4565375828 -1.5811364638 -1.3108707586 0 3.9503314258 1.9608368543 -0.8932971141 0 -2.8470722883 -3.4914861517 3.0453582718 0 3.314492744 -2.2555807983 -1.2264498684 0 -2.6799609959 -3.7341483101 -1.2203084123 0 -0.3583908708 2.4103119708 -2.8877557679 0 0.5281921358 5.4612443632 -0.195320319 Gaussian 16 22-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 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/gas/CONF49/opt-b3 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point flusilazole CONF49 gas 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 1849.2504592620 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 -0.0372299633 0.000000 6.026003 0.000000 6.027187 9.945560 0.000000 2.842068 6.567715 8.230704 0.000000 3.374031 7.003940 9.084890 1.357421 0.000000 4.763366 6.448002 10.265921 2.196480 2.262935 0.000000 1.924231 6.834435 6.803279 1.458748 2.452916 3.619045 0.000000 1.883612 4.142622 6.917254 3.371540 3.939500 4.583708 3.068560 0.000000 1.883874 6.935675 4.143330 4.352298 5.081951 6.384955 3.036948 3.098109 0.000000 1.873993 6.934058 6.943100 3.639565 3.445254 5.381828 3.106447 3.106307 3.107015 0.000000 2.862200 3.621348 8.318845 3.275281 3.550401 3.827953 3.579642 1.407229 4.412194 3.605276 0.000000 2.877615 7.899875 3.621802 5.472674 5.994806 7.556771 4.163840 4.156489 1.403922 3.353937 5.435953 0.000000 2.886177 3.622135 6.509407 4.594172 5.304143 5.704648 4.130139 1.404251 3.343527 4.205236 2.406722 4.331530 0.000000 2.872365 7.040243 3.619447 4.795428 5.792743 6.711845 3.470594 3.643491 1.406017 4.418515 4.977527 2.403365 3.531399 0.000000 4.174400 2.359782 9.203538 4.423890 4.693007 4.437889 4.852084 2.443418 5.537784 4.911587 1.392348 6.556874 2.790490 5.936570 0.000000 4.187256 8.819957 2.358846 6.680644 7.297642 8.782646 5.297110 5.328207 2.443458 4.733047 6.673198 1.394198 5.245217 2.787823 7.709540 0.000000 4.192382 2.358698 7.592992 5.483844 6.141285 6.146350 5.277718 2.442572 4.724237 5.371406 2.790157 5.667037 1.394169 4.780235 2.428509 6.501836 0.000000 4.183035 8.050181 2.358499 6.131182 7.129713 8.058131 4.764819 4.933614 2.444994 5.545780 6.300574 2.790098 4.599205 1.392537 7.182939 2.428608 5.736632 0.000000 3.859085 6.217545 9.039365 1.349174 2.208062 1.323782 2.538890 3.832374 5.292272 4.841860 3.454738 6.536891 4.880345 5.483301 4.259897 7.686998 5.492809 6.802808 0.000000 4.671213 1.354826 8.856766 5.382773 5.857661 5.575043 5.544527 2.787798 5.633427 5.632806 2.386391 6.623377 2.387053 5.824652 1.386337 7.606412 1.385351 6.913972 5.201016 0.000000 4.673375 8.862168 1.353815 6.929947 7.760812 8.972242 5.513620 5.619130 2.789515 5.641900 7.012610 2.386931 5.329619 2.385543 7.954460 1.385262 6.506398 1.386821 7.771111 7.707561 0.000000 4.457041 6.900322 10.226569 2.094914 1.326694 1.357987 3.496694 4.577168 6.209402 4.607330 3.827001 7.208491 5.877814 6.801830 4.661925 8.510717 6.468391 8.164275 2.093773 5.926212 8.901360 0.000000 2.509438 6.822266 6.489134 2.065722 3.319087 3.922593 1.092300 3.337367 3.116721 4.033668 3.973055 4.388415 4.109313 3.076522 5.088119 5.332261 5.199653 4.304780 2.648806 5.585433 5.267846 4.146505 0.000000 2.522911 7.899603 6.785931 2.082784 2.721707 4.207946 1.093323 4.019778 3.312713 3.243160 4.552492 4.187377 5.076549 3.827933 5.870187 5.251235 6.291571 4.965530 3.253463 6.596079 5.550942 3.886626 1.760520 0.000000 2.489183 6.830767 6.929087 4.610500 4.407812 6.232548 4.066457 3.318171 3.380617 1.093361 3.861476 3.340881 4.183584 4.740231 5.011537 4.651397 5.264979 5.749496 5.729122 5.586898 5.681481 5.473617 4.902293 4.275024 0.000000 2.462619 6.826780 7.990674 3.336406 2.784919 4.756782 3.263915 3.314944 4.037196 1.092115 3.368332 4.428173 4.585155 5.255109 4.637093 5.812997 5.591718 6.470811 4.467450 5.583234 6.673456 3.823675 4.288929 3.450878 1.774841 0.000000 2.488788 7.996599 6.795525 4.012751 3.775178 5.892794 3.328861 4.056100 3.295212 1.093822 4.622199 3.277000 5.109010 4.616065 5.961178 4.559886 6.349787 5.609471 5.322656 6.680525 5.555112 5.039071 4.265759 3.095512 1.776858 1.762927 0.000000 2.983967 4.485433 8.849439 2.745627 2.672600 3.146739 3.370424 2.168021 4.774949 3.343118 1.084469 5.746915 3.399216 5.476676 2.129465 7.067120 3.874348 6.845870 3.023272 3.361190 7.509877 2.884100 3.978132 4.223089 3.775123 2.810655 4.288387 0.000000 3.005024 8.121486 4.488676 5.605291 5.882475 7.655086 4.430288 4.348421 2.161277 2.826222 5.481048 1.084552 4.710535 3.394602 6.642372 2.133915 6.016448 3.874480 6.770636 6.840198 3.363335 7.125071 4.890308 4.372610 2.636111 3.914097 2.641207 5.665975 0.000000 3.019204 4.489769 5.496534 5.107254 5.908342 6.473681 4.349065 2.161037 2.813703 4.419012 3.397038 3.696334 1.084356 2.814081 3.874694 4.406376 2.135151 3.689633 5.512340 3.364164 4.376264 6.627482 4.213448 5.178182 4.342584 5.019245 5.178964 4.309316 4.241848 0.000000 2.998056 6.547516 4.485298 4.358906 5.512093 6.085865 3.191057 3.423943 2.165681 4.778451 4.633758 3.396300 3.298474 1.085742 5.495302 3.873321 4.420448 2.130751 4.815141 5.377419 3.362009 6.372135 2.530475 3.743425 5.216926 5.449023 5.094146 5.164065 4.307113 2.768563 0.000000 5.029616 2.590249 10.267514 4.832660 4.906839 4.366283 5.516926 3.431996 6.523419 5.570537 2.167836 7.533281 3.873074 6.954359 1.082815 8.727467 3.400209 8.226700 4.503925 2.142068 9.005862 4.600837 5.807412 6.500818 5.697209 5.109684 6.607109 2.472942 7.551143 4.957142 6.477204 0.000000 5.048731 9.650607 2.587528 7.578817 8.086102 9.698658 6.214886 6.214467 3.432407 5.287179 7.525071 2.171198 6.136640 3.870472 8.559393 1.082914 7.357177 3.399655 8.646491 8.457254 2.139643 9.333207 6.331785 6.078072 5.074665 6.377694 5.002182 7.884117 2.481522 5.304396 4.955780 9.562716 0.000000 5.057090 2.586892 7.602799 6.472246 7.193087 7.138492 6.169959 3.431749 5.278934 6.273031 3.872866 6.131585 2.170927 5.154538 3.399676 6.778399 1.082994 5.899461 6.443025 2.140048 6.651834 7.524110 5.983072 7.164382 6.084617 6.580155 7.216379 4.956840 6.561699 2.483112 4.819205 4.277085 7.598730 0.000000 5.042860 8.382709 2.586504 6.711992 7.818372 8.519970 5.403732 5.611794 3.434518 6.531929 6.936721 3.872751 5.144065 2.170690 7.710886 3.399470 6.135070 1.082923 7.225785 7.336428 2.141136 8.771894 4.760540 5.640012 6.772233 7.409886 6.619544 7.532858 4.956965 4.233111 2.477988 8.746460 4.275830 6.174113 0.000000 4.190009 6.092618 8.813424 2.137078 3.235655 2.149011 2.870769 4.002953 5.346991 5.485384 3.802117 6.684384 4.793562 5.259049 4.439878 7.714225 5.324636 6.503441 1.079007 5.143574 7.606956 3.150994 2.545642 3.655643 6.327479 5.267582 5.977878 3.655587 7.077877 5.347345 4.429916 4.769170 8.730785 6.166082 6.776759 0.000000 5.289023 7.412477 11.151049 3.134586 2.104091 2.150806 4.481200 5.371209 7.092380 5.131107 4.477665 7.999176 6.688205 7.781314 5.189112 9.335045 7.200854 9.145820 3.136339 6.529466 9.817178 1.079342 5.198010 4.772444 5.923748 4.201669 5.534409 3.448610 7.803100 7.487225 7.401266 4.944801 10.101772 8.268984 9.792757 4.164544 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3417568 0.1674006 0.1281840 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= 1.07D-06 NBF= 1001 NBsUse= 997 1.00D-06 EigRej= 9.50D-07 NBFU= 997 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1099 1099 1099 1099 1099 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1272.51252916194 -1272.58170271515 -0.069173553210 -1272.58171219680 -0.000009481657 -1272.58206001056 -0.000347813754 -1272.58210010765 -0.000040097093 -1272.58210636312 -0.000006255467 -1272.58210733982 -0.000000976700 -1272.58210740500 -0.000000065186 -1272.58210741428 -0.000000009274 -1272.58210741475 -0.000000000472 -1272.58210741504 -0.000000000296 -1272.58210742 11 1.267737650212e+03 -6.683891658963e+03 2.294358672037e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2760376320 LenX= 2757785103 LenY= 2756500281 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. PT22680.200S Thu Jul 22 10:42:40 2021 GINC-INDIO PAULAPLA 22-Jul-2021 0 Single Point flusilazole CONF49 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1272.5821074 RMSD=7.944e-09 Dipole=-0.7282059,-0.6660064,0.3787857 Quadrupole=-2.170799,-5.613705,7.784504,-2.3717641,4.2997623,5.5491816 PG=C01 [X(C16H15F2N3Si1)] 0 -0.5220666041 0.3676458181 0.766953202 0 4.9556864931 -0.302082404 -1.653458911 0 -3.4785439113 -4.8812080802 0.9560473147 0 -0.8243289153 2.7039805379 -0.8228672005 0 -0.5429306525 3.6721766339 0.0859806638 0 0.3465188967 4.1987428071 -1.9270974904 0 -1.526899105 1.4862117493 -0.4337910338 0 1.190909867 0.1353785255 0.0187847661 0 -1.4458814749 -1.272848463 0.8327292812 0 -0.4307619735 1.1741768447 2.4560414957 0 2.0350718459 1.2448119712 -0.1731581258 0 -1.8496520412 -1.8379738328 2.0528105348 0 1.6712992596 -1.1262969574 -0.3676381597 0 -1.7563628403 -1.9756447271 -0.3447941688 0 3.3009772534 1.1086047171 -0.736686527 0 -2.5338507935 -3.0515448282 2.1067177928 0 2.9374316664 -1.2847992998 -0.929324982 0 -2.4390908872 -3.1889955427 -0.3161448389 0 -0.27834643 3.0347731969 -2.0114584023 0 3.7252819085 -0.1588611989 -1.1046910154 0 -2.8143347813 -3.702196594 0.9163679753 0 0.1538678216 4.546271337 -0.628545428 0 -1.747071098 0.9323131343 -1.3491268211 0 -2.483625674 1.7652225675 0.0158566837 0 0.1767207554 0.5826637773 3.1463425317 0 0.0161839254 2.1660875863 2.3608122198 0 -1.4272500304 1.3023982929 2.888496819 0 1.711675784 2.2374768894 0.1202784542 0 -1.6310719249 -1.3291513573 2.9853211913 0 1.0550663591 -2.007352922 -0.2268393339 0 -1.4565375828 -1.5811364638 -1.3108707586 0 3.9503314258 1.9608368543 -0.8932971141 0 -2.8470722883 -3.4914861517 3.0453582718 0 3.314492744 -2.2555807983 -1.2264498684 0 -2.6799609959 -3.7341483101 -1.2203084123 0 -0.3583908708 2.4103119708 -2.8877557679 0 0.5281921358 5.4612443632 -0.195320319