Gaussian 16 GINC-CIBELES2-338 APULGAR Optimization fluxapyroxad CONF5 gas EM64L-G16RevC.01 11-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 97 97 666 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C18H12F5N3O)] C1[X(C18H12F5N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 369.2041159999997 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3533,1.6793,-.5958;.8857,1.5309,1.5136;-2.4749,2.2325,2.2121;-3.2826,1.7474,-2.3571;-3.3022,3.2701,-.1323;2.685,-2.5189,.1287;.7163,-1.3804,-.0151;4.6155,1.001,-.5527;3.66,1.8802,-.297;-1.5827,-2.0463,.1268;-.2257,-2.4085,.1125;2.8366,-.217,-.167;-2.0119,-.6271,.0527;2.5767,1.1709,-.062;2.0748,-1.4767,.0045;4.1774,-.2616,-.483;-2.5574,-3.0308,.2167;.1138,-3.7597,.2081;-2.4384,-.0898,-1.1577;-2.0171,.1614,1.1988;-2.2186,-4.3701,.307;1.3531,1.9252,.3038;-.8794,-4.7202,.3059;5.9367,1.4614,-.9;-2.454,1.4677,1.1245;-2.8689,1.2204,-1.2079;-2.8839,2.0113,-.073;.3237,-.4733,-.2081;4.8148,-1.1134,-.6531;-3.5973,-2.7299,.2248;1.1469,-4.0609,.2016;-2.4384,-.6881,-2.059;-1.6898,-.24,2.1483;1.5401,3.0002,.3221;-2.9893,-5.125,.3808;-.5906,-5.7605,.3782;5.9457,1.8849,-1.9027;6.2568,2.22,-.1909;6.6284,.6247,-.8612; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3046594/Gau-25205.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3046594/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/fluxapyroxad/gas/CONF5 #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 fluxapyroxad CONF5 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 38 39 19 19 19 19 19 16 14 14 14 12 12 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 1 0 2 2 2 0 0 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 -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 -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 R40 R41 1 2 3 4 5 6 7 7 7 8 8 8 9 10 10 10 11 12 12 12 13 13 14 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 24 25 26 22 22 25 26 27 15 11 15 28 9 16 24 14 11 13 17 18 14 15 16 19 20 22 29 21 30 23 31 26 32 25 33 23 35 34 36 37 38 39 27 27 1.3672 1.3556 1.3298 1.3303 1.3277 1.2141 1.4002 1.362 1.0071 1.3234 1.3383 1.4415 1.316 1.4046 1.4846 1.3883 1.3965 1.4159 1.4821 1.3782 1.3913 1.3911 1.4833 1.0774 1.3844 1.0826 1.3851 1.0761 1.3801 1.0817 1.3794 1.0815 1.3842 1.0813 1.0913 1.0821 1.0885 1.0866 1.0862 1.3836 1.3834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A66 A67 11 11 15 9 9 16 8 11 11 13 7 7 10 14 14 15 10 10 19 9 9 12 6 6 7 8 8 12 10 10 21 11 11 23 13 13 26 13 13 25 17 17 23 1 1 1 2 2 14 18 18 21 8 8 8 37 37 38 3 3 20 4 4 19 5 5 25 7 7 7 8 8 8 9 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 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 15 28 28 16 24 24 14 13 17 17 10 18 18 15 16 16 19 20 20 12 22 22 7 12 12 12 29 29 21 30 30 23 31 31 26 32 32 25 33 33 23 35 35 2 14 34 14 34 34 21 36 36 37 38 39 38 39 39 20 27 27 19 27 27 25 26 26 128.1525 114.6153 117.0841 112.3534 119.7451 127.8711 105.7086 121.6897 119.7446 118.5654 117.4885 123.5827 118.9238 136.9041 103.1395 119.9348 120.078 120.1221 119.7847 111.3484 116.6796 131.9255 124.2959 118.8898 116.8015 107.4488 122.9542 129.5969 121.2266 118.5416 120.2292 120.1001 120.2517 119.6476 119.5944 120.7534 119.652 119.5736 120.7801 119.6447 118.7777 120.361 120.8609 106.4265 110.457 108.2658 110.8937 109.3138 111.3277 121.2215 118.6885 120.0896 110.7167 109.6129 109.2085 109.0886 109.1125 109.0762 120.3723 118.485 121.1421 120.3018 118.6083 121.0897 120.6001 120.5857 118.8141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 28 28 11 11 28 28 16 24 9 9 24 24 9 9 9 16 16 16 8 8 13 13 17 17 11 11 17 17 11 11 13 13 7 7 10 10 15 15 16 16 14 14 16 16 14 14 15 15 10 10 20 20 10 10 19 19 9 9 9 12 12 12 10 10 30 30 11 11 31 31 13 13 32 32 13 13 33 33 17 17 35 35 3 3 20 20 4 4 19 19 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 26 11 11 11 11 15 15 15 15 9 9 16 16 16 16 24 24 24 24 24 24 14 14 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 22 22 21 21 21 21 23 23 23 23 26 26 26 26 25 25 25 25 23 23 23 23 27 27 27 27 27 27 27 27 10 18 10 18 6 12 6 12 14 14 12 29 12 29 37 38 39 37 38 39 12 22 7 18 7 18 19 20 19 20 21 30 21 30 23 31 23 31 9 22 9 22 6 7 6 7 8 29 8 29 26 32 26 32 25 33 25 33 1 2 34 1 2 34 23 35 23 35 21 36 21 36 4 27 4 27 3 27 3 27 18 36 18 36 5 26 5 26 5 25 5 25 176.8894 -3.9297 -7.7077 171.4732 0.7571 179.4391 -174.5486 4.1334 -0.2712 177.8786 0.3739 -179.5045 -177.5911 2.5306 -72.0641 48.3297 167.7729 105.7681 -133.8381 -14.3949 0.0633 177.8828 -1.8673 178.9123 178.3541 -0.8662 99.6623 -81.7626 -80.5566 98.0185 0.6735 -179.9144 -179.112 0.3001 -178.7357 0.9817 0.4341 -179.8485 178.3548 0.9737 0.1512 -177.2299 -163.4234 17.8202 14.5578 -164.1986 -0.3027 179.5648 -178.8865 0.981 178.2804 -1.5777 -0.2995 179.8424 -178.1692 1.3667 0.4101 179.946 120.4604 -121.7994 0.1448 -62.2695 55.4707 177.4149 -0.0307 179.7341 -179.433 0.3318 0.2096 179.9638 -179.5095 0.2446 -179.848 0.0058 0.0116 179.8654 179.5056 -0.2304 -0.0357 -179.7717 -0.4151 179.8341 179.8212 0.0705 0.2665 -179.8019 -179.9926 -0.0609 -0.0377 -179.9694 -179.894 0.1744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 693 A 666 A 1068 693 2541.0011069115 39 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= 666 RedAO= T EigKep= 1.00D-06 NBF= 666 NBsUse= 662 1.00D-06 EigRej= 6.47D-07 NBFU= 662 Berny optimization. local minimum Step number 28 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00073 0.00270 0.00345 0.00744 0.01465 0.01625 0.01740 0.01811 0.01844 0.01886 0.02114 0.02158 0.02194 0.02231 0.02247 0.02267 0.02273 0.02283 0.02289 0.02291 0.02296 0.02309 0.02324 0.02325 0.02334 0.02410 0.02473 0.02707 0.03297 0.04879 0.05292 0.07721 0.07827 0.08064 0.09847 0.14940 0.15965 0.15997 0.16000 0.16000 0.16004 0.16022 0.16023 0.16052 0.16110 0.16133 0.16344 0.21999 0.22598 0.23160 0.23473 0.23496 0.23549 0.23900 0.24077 0.24407 0.24601 0.24778 0.24866 0.24995 0.24999 0.25004 0.25016 0.25051 0.26077 0.27123 0.30420 0.33615 0.33881 0.34428 0.34823 0.34988 0.35211 0.35302 0.35692 0.35756 0.35785 0.35811 0.35850 0.36140 0.36347 0.37820 0.39455 0.41640 0.42982 0.43361 0.44027 0.44200 0.44889 0.46262 0.46984 0.47508 0.47541 0.47708 0.48277 0.48406 0.48648 0.48927 0.50649 0.51833 0.53809 0.55504 0.57237 0.59110 0.59465 0.60321 0.62136 0.73877 0.98654 1.14808 -2.63688419e-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 R40 R41 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 A66 A67 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 2.62337 2.59961 2.53934 2.54176 2.53071 2.31372 2.67097 2.59528 1.90908 2.54045 2.54989 2.74988 2.51425 2.67091 2.82122 2.63760 2.65143 2.68987 2.81573 2.62001 2.64323 2.64264 2.80838 2.03606 2.63022 2.04896 2.62993 2.03645 2.61667 2.04524 2.61562 2.04476 2.62962 2.04756 2.05908 2.04874 2.06111 2.06047 2.05784 2.62604 2.62612 2.23700 2.00237 2.04174 1.95792 2.08902 2.23624 1.83699 2.12337 2.08365 2.07616 2.05536 2.14674 2.08084 2.38316 1.80329 2.09662 2.09816 2.09813 2.08683 1.94786 2.03824 2.29659 2.16552 2.07776 2.03978 1.87871 2.15113 2.25334 2.11660 2.06760 2.09891 2.09620 2.08145 2.10552 2.08775 2.11654 2.07884 2.08839 2.11803 2.07671 2.07710 2.09834 2.10774 1.84177 1.93060 1.88880 1.93850 1.90013 1.95959 2.11180 2.07441 2.09696 1.91626 1.91259 1.89677 1.91022 1.91407 1.91387 2.09984 2.06616 2.11718 2.09874 2.06721 2.11722 2.10705 2.10710 2.06900 3.10345 -0.06219 -0.11005 3.00749 -0.01313 3.11129 -3.08142 0.04300 -0.00436 3.13287 0.00555 -3.13354 -3.13123 0.01287 -1.08462 1.01394 3.10503 2.05183 -2.13279 -0.04169 0.00150 3.11316 -0.04651 3.11819 3.09823 -0.02025 1.80590 -1.34760 -1.33883 1.79085 0.01603 -3.13901 -3.12250 0.00564 -3.10719 0.02900 0.01001 -3.13698 3.12592 0.02005 0.00168 -3.10419 -2.93151 0.22635 0.19055 -2.93477 -0.00419 3.13471 -3.13198 0.00692 3.13164 -0.02083 0.00188 3.13259 -3.12932 0.02251 0.00044 -3.13091 2.16377 -2.08031 0.05185 -1.01503 1.02408 -3.12695 -0.00120 3.13487 -3.12910 0.00697 0.00492 -3.14153 -3.13119 0.00555 3.13332 -0.00223 0.00237 -3.13317 -3.13952 -0.00251 -0.00792 3.12909 -0.00942 3.13709 3.13773 0.00105 0.00677 3.13927 -3.13032 0.00218 -0.00294 -3.13544 3.13272 0.00021 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00004 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -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 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 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0.00008 -0.00007 -0.00009 0.00009 0.00001 0.00011 0.00003 -0.00002 -0.00001 -0.00002 -0.00004 -0.00003 -0.00004 0.00003 0.00004 0.00005 0.00005 0.00003 0.00003 -0.00007 0.00002 -0.00005 0.00004 -0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00004 -0.00003 -0.00004 -0.00004 -0.00005 0.00002 0.00001 -0.00007 -0.00002 -0.00015 -0.00009 -0.00006 0.00002 -0.00001 0.00007 0.00008 0.00008 -0.00001 -0.00001 -0.00009 -0.00008 0.00000 0.00001 0.00002 -0.00000 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00002 0.00003 0.00000 -0.00002 0.00002 -0.00000 0.00002 0.00003 0.00001 0.00001 -0.00005 -0.00002 -0.00000 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00003 0.00004 0.00000 0.00002 0.00001 -0.00003 -0.00004 0.00001 -0.00001 -0.00000 -0.00003 0.00001 0.00002 -0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00003 0.00001 -0.00003 -0.00003 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00006 0.00023 0.00018 0.00029 0.00012 0.00005 -0.00012 0.00001 -0.00015 0.00003 -0.00002 0.00020 0.00016 -0.00038 -0.00038 -0.00039 -0.00057 -0.00057 -0.00058 -0.00005 0.00004 -0.00008 -0.00003 -0.00007 -0.00002 0.00026 0.00039 0.00024 0.00038 0.00003 0.00001 0.00004 0.00002 0.00005 0.00002 -0.00000 -0.00003 -0.00017 -0.00028 0.00006 -0.00005 0.00019 0.00036 -0.00007 0.00009 -0.00005 -0.00000 0.00014 0.00018 0.00010 0.00010 -0.00003 -0.00003 -0.00011 -0.00015 0.00002 -0.00002 -0.00011 -0.00014 -0.00012 0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00002 0.00003 0.00002 0.00006 0.00005 0.00002 0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00001 2.62338 2.59959 2.53936 2.54178 2.53074 2.31373 2.67096 2.59530 1.90908 2.54047 2.54992 2.74988 2.51426 2.67086 2.82120 2.63760 2.65140 2.68985 2.81571 2.61998 2.64322 2.64264 2.80837 2.03606 2.63022 2.04896 2.62993 2.03645 2.61666 2.04524 2.61561 2.04476 2.62962 2.04756 2.05907 2.04874 2.06112 2.06046 2.05784 2.62602 2.62611 2.23697 2.00241 2.04174 1.95794 2.08903 2.23621 1.83695 2.12338 2.08364 2.07616 2.05533 2.14675 2.08086 2.38316 1.80331 2.09660 2.09818 2.09811 2.08684 1.94788 2.03823 2.29658 2.16551 2.07777 2.03979 1.87869 2.15112 2.25337 2.11660 2.06759 2.09892 2.09620 2.08144 2.10553 2.08774 2.11655 2.07884 2.08839 2.11804 2.07671 2.07709 2.09833 2.10775 1.84176 1.93059 1.88880 1.93849 1.90013 1.95961 2.11180 2.07439 2.09699 1.91627 1.91256 1.89674 1.91023 1.91409 1.91388 2.09984 2.06615 2.11718 2.09874 2.06721 2.11722 2.10705 2.10710 2.06900 3.10344 -0.06226 -0.10983 3.00766 -0.01283 3.11141 -3.08137 0.04288 -0.00434 3.13273 0.00557 -3.13356 -3.13103 0.01303 -1.08500 1.01357 3.10464 2.05126 -2.13335 -0.04228 0.00145 3.11321 -0.04659 3.11816 3.09816 -0.02027 1.80615 -1.34722 -1.33858 1.79123 0.01605 -3.13900 -3.12247 0.00566 -3.10714 0.02901 0.01001 -3.13702 3.12574 0.01976 0.00175 -3.10424 -2.93132 0.22671 0.19048 -2.93468 -0.00424 3.13470 -3.13184 0.00710 3.13175 -0.02073 0.00186 3.13256 -3.12943 0.02236 0.00046 -3.13093 2.16366 -2.08044 0.05172 -1.01502 1.02406 -3.12696 -0.00120 3.13488 -3.12909 0.00699 0.00495 -3.14150 -3.13113 0.00560 3.13334 -0.00221 0.00240 -3.13315 -3.13953 -0.00252 -0.00789 3.12912 -0.00944 3.13707 3.13769 0.00102 0.00675 3.13928 -3.13034 0.00219 -0.00292 -3.13545 3.13273 0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000006 0.001500 0.000302 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.264945e-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 R40 R41 1 2 3 4 5 6 7 7 7 8 8 8 9 10 10 10 11 12 12 12 13 13 14 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 24 25 26 22 22 25 26 27 15 11 15 28 9 16 24 14 11 13 17 18 14 15 16 19 20 22 29 21 30 23 31 26 32 25 33 23 35 34 36 37 38 39 27 27 1.3882 1.3757 1.3438 1.345 1.3392 1.2244 1.4134 1.3734 1.0102 1.3444 1.3493 1.4552 1.3305 1.4134 1.4929 1.3958 1.4031 1.4234 1.49 1.3865 1.3987 1.3984 1.4861 1.0774 1.3919 1.0843 1.3917 1.0776 1.3847 1.0823 1.3841 1.082 1.3915 1.0835 1.0896 1.0841 1.0907 1.0904 1.089 1.3896 1.3897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A66 A67 11 11 15 9 9 16 8 11 11 13 7 7 10 14 14 15 10 10 19 9 9 12 6 6 7 8 8 12 10 10 21 11 11 23 13 13 26 13 13 25 17 17 23 1 1 1 2 2 14 18 18 21 8 8 8 37 37 38 3 3 20 4 4 19 5 5 25 7 7 7 8 8 8 9 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 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 15 28 28 16 24 24 14 13 17 17 10 18 18 15 16 16 19 20 20 12 22 22 7 12 12 12 29 29 21 30 30 23 31 31 26 32 32 25 33 33 23 35 35 2 14 34 14 34 34 21 36 36 37 38 39 38 39 39 20 27 27 19 27 27 25 26 26 128.1707 114.7275 116.9831 112.1805 119.6919 128.1271 105.2519 121.66 119.3843 118.9554 117.7635 122.9991 119.2234 136.5451 103.3208 120.1274 120.216 120.2141 119.5664 111.604 116.7826 131.5849 124.0753 119.0469 116.8706 107.642 123.2507 129.1071 121.2722 118.4647 120.2586 120.1034 119.2584 120.6374 119.6193 121.2689 119.109 119.6562 121.3543 118.987 119.0089 120.2258 120.7645 105.5255 110.6155 108.22 111.068 108.8694 112.276 120.9975 118.855 120.1469 109.7936 109.5831 108.6771 109.4475 109.6682 109.6565 120.3119 118.3822 121.3054 120.2491 118.4424 121.3076 120.725 120.728 118.5449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 28 28 11 11 28 28 16 24 9 9 24 24 9 9 9 16 16 16 8 8 13 13 17 17 11 11 17 17 11 11 13 13 7 7 10 10 15 15 16 16 14 14 16 16 14 14 15 15 10 10 20 20 10 10 19 19 9 9 9 12 12 12 10 10 30 30 11 11 31 31 13 13 32 32 13 13 33 33 17 17 35 35 3 3 20 20 4 4 19 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 11 11 11 11 15 15 15 15 9 9 16 16 16 16 24 24 24 24 24 24 14 14 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 22 22 21 21 21 21 23 23 23 23 26 26 26 26 25 25 25 25 23 23 23 23 27 27 27 27 27 27 27 10 18 10 18 6 12 6 12 14 14 12 29 12 29 37 38 39 37 38 39 12 22 7 18 7 18 19 20 19 20 21 30 21 30 23 31 23 31 9 22 9 22 6 7 6 7 8 29 8 29 26 32 26 32 25 33 25 33 1 2 34 1 2 34 23 35 23 35 21 36 21 36 4 27 4 27 3 27 3 27 18 36 18 36 5 26 5 26 5 25 5 177.8147 -3.5634 -6.3057 172.3162 -0.752 178.2639 -176.5521 2.4637 -0.2496 179.5005 0.3178 -179.5387 -179.4062 0.7373 -62.1443 58.0946 177.9054 117.5615 -122.1996 -2.3889 0.0858 178.3712 -2.665 178.6593 177.5154 -1.1603 103.4704 -77.212 -76.7093 102.6083 0.9183 -179.8523 -178.9062 0.3232 -178.0289 1.6614 0.5738 -179.7359 179.1019 1.1485 0.0965 -177.8569 -167.9633 12.9691 10.9178 -168.1498 -0.2398 179.6054 -179.449 0.3963 179.4299 -1.1935 0.1079 179.4845 -179.2967 1.2899 0.0253 -179.3881 123.9748 -119.1929 2.9706 -58.1568 58.6756 -179.1609 -0.0687 179.6149 -179.2843 0.3993 0.2821 -179.9963 -179.4039 0.3177 179.526 -0.1276 0.1359 -179.5177 -179.881 -0.1437 -0.4537 179.2836 -0.5397 179.7422 179.7784 0.0604 0.3879 179.8672 -179.3544 0.1249 -0.1682 -179.6475 179.4915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0423599034 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.2041159999997 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0.2276747 0.1579836 0.1064295 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= 686 686 686 686 686 MxSgAt= 39 MxSgA2= 39. 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= 666 RedAO= T EigKep= 1.05D-06 NBF= 666 NBsUse= 662 1.00D-06 EigRej= 6.21D-07 NBFU= 662 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= 686 686 686 686 686 MxSgAt= 39 MxSgA2= 39. 1 1.63656900e+00 2.93091121e-01 4.57217778e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 9 9 9 9 9 8 7 7 7 6 6 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 -0.011782399 -0.003234030 -0.008834815 -0.006454167 -0.003639555 0.012696076 0.000057975 0.007199545 0.009627788 -0.003678707 0.005181392 -0.010461735 -0.003075218 0.010193430 -0.000491337 0.007474479 -0.015182681 0.002078378 -0.002982625 0.004160998 -0.001110829 0.011793088 -0.001936991 -0.002634208 -0.000396169 0.019891186 0.000746678 -0.001914103 0.001591387 -0.000100049 -0.001414393 -0.002467818 0.000652593 -0.003544626 -0.002509516 0.000395724 0.000508159 -0.001073013 0.000036494 -0.010751647 -0.001995723 0.002671504 0.000773273 0.009465824 -0.001130186 0.004654516 -0.011118503 -0.001797053 -0.005423288 0.000831858 -0.000083476 0.005057491 -0.003172411 0.000052955 0.000090810 -0.002761365 -0.004079828 0.001071072 -0.002095285 0.004329447 -0.003454476 -0.003680269 0.000380241 0.012417932 0.007029944 -0.003181016 0.001324222 -0.005477350 0.000397386 0.008117297 0.001780695 -0.001719988 0.000688631 -0.004948442 -0.002957162 0.002077475 -0.004125228 0.003760085 0.000647589 -0.002590275 0.000060936 -0.000686642 0.003552187 0.000397448 -0.000586686 -0.000422200 0.000254401 -0.001167435 0.000489798 -0.000021182 0.001531077 0.001528645 -0.000113817 -0.000359172 0.000589996 -0.001002290 0.000324369 0.001041312 0.000793568 -0.000337162 0.000053195 0.000470311 -0.001123181 -0.001119302 0.000119271 0.000404205 -0.001555859 0.000122161 -0.000795470 0.001003483 -0.002092619 -0.000028581 0.001623315 0.001642395 0.000942486 -0.002102375 0.000125749 0.019891186 0.004801213 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1432.26138522230 -1432.26143663306 -0.000051410764 -1432.26143676240 -0.000000129339 -1432.26143705198 -0.000000289577 -1432.26143708196 -0.000000029978 -1432.26143708874 -0.000000006778 -1432.26143708999 -0.000000001249 -1432.26143708994 0.000000000049 -1432.26143709015 -0.000000000212 -1432.26143709011 0.000000000038 -1432.26143709 10 1.427119947284e+03 -8.423289205140e+03 3.033173018709e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245748364 LenY= 4245267422 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) PT274195.100S 2022-01-11T13:27:25.000 Mulliken charges: 1 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 F F F F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.012077 -0.043211 -0.127943 -0.156193 -0.160403 -0.317583 -0.120171 0.094992 -0.129825 0.556488 0.437105 0.814986 1.242140 -0.667425 -0.078008 -0.074505 -0.243419 -0.048740 -0.722222 -0.575610 -0.388943 -0.301000 -0.372780 -0.278678 -0.321128 -0.047835 0.050922 0.297052 0.146149 0.116621 0.173283 0.137769 0.141095 0.202870 0.125777 0.126791 0.183378 0.184843 0.155438 -0.00000 -24.71526 -24.71138 -24.71106 -24.71027 -24.70681 -19.10416 -14.43157 -14.36821 -14.36635 -10.36188 -10.30052 -10.28718 -10.28653 -10.28595 -10.24366 -10.24065 -10.23805 -10.23688 -10.21662 -10.20979 -10.20325 -10.20221 -10.20075 -10.18697 -10.18269 -10.18016 -10.17709 -1.27602 -1.26336 -1.25131 -1.24407 -1.21790 -1.09553 -1.05932 -0.95935 -0.90127 -0.89085 -0.86505 -0.82997 -0.80410 -0.78203 -0.77634 -0.76158 -0.74907 -0.71744 -0.67246 -0.66425 -0.66135 -0.63820 -0.62028 -0.61558 -0.59419 -0.58748 -0.57850 -0.56966 -0.56547 -0.56387 -0.56074 -0.54271 -0.52256 -0.52195 -0.51574 -0.51479 -0.50412 -0.49760 -0.48482 -0.48273 -0.47020 -0.46499 -0.46029 -0.45691 -0.45425 -0.45000 -0.44764 -0.44373 -0.43798 -0.43423 -0.43100 -0.42730 -0.42331 -0.41886 -0.40519 -0.38966 -0.38513 -0.38121 -0.37732 -0.36483 -0.35842 -0.34129 -0.32527 -0.29756 -0.28427 -0.27513 -0.27387 -0.27258 -0.26166 -0.23621 -0.05509 -0.03824 -0.03266 -0.03227 -0.01835 -0.01157 -0.00893 -0.00556 0.00491 0.01327 0.01812 0.02135 0.02575 0.03051 0.03395 0.03630 0.04408 0.04643 0.04691 0.05547 0.05607 0.06311 0.06724 0.06994 0.07127 0.07327 0.07631 0.07852 0.08583 0.09099 0.09372 0.10234 0.10449 0.10858 0.11145 0.11293 0.11629 0.11799 0.12311 0.12512 0.13026 0.13259 0.13758 0.13879 0.14084 0.14312 0.14476 0.14884 0.15168 0.15747 0.15839 0.16112 0.16399 0.16744 0.16913 0.16931 0.17535 0.17703 0.17754 0.18052 0.18324 0.18434 0.18741 0.19127 0.19431 0.19698 0.19886 0.19953 0.20430 0.20543 0.20662 0.21056 0.21111 0.21478 0.21879 0.22358 0.22618 0.22879 0.23135 0.23534 0.23762 0.24118 0.24390 0.24515 0.24668 0.24968 0.25198 0.25363 0.25616 0.25772 0.26112 0.26498 0.26645 0.27502 0.27837 0.28180 0.28290 0.28597 0.28893 0.29374 0.29641 0.29952 0.30187 0.30954 0.31019 0.31495 0.31725 0.32314 0.32618 0.32775 0.33064 0.33850 0.34157 0.34705 0.35061 0.35375 0.35638 0.36175 0.36425 0.37089 0.37477 0.37582 0.37799 0.38309 0.38548 0.38896 0.39314 0.39528 0.40104 0.40489 0.40900 0.41019 0.41609 0.42108 0.42452 0.42825 0.43669 0.44475 0.44877 0.46022 0.46358 0.46964 0.47621 0.48043 0.48772 0.49093 0.49549 0.50379 0.50759 0.51707 0.52105 0.53478 0.53962 0.54147 0.54561 0.55054 0.55881 0.56028 0.56577 0.57384 0.57800 0.58148 0.58388 0.58907 0.59470 0.60193 0.61121 0.61569 0.61729 0.62160 0.62682 0.62966 0.64048 0.64898 0.65479 0.65862 0.66827 0.67096 0.67916 0.68267 0.68868 0.69097 0.69683 0.69986 0.70209 0.70576 0.71130 0.71493 0.72063 0.72222 0.72613 0.72986 0.73475 0.74302 0.74907 0.75268 0.75990 0.76299 0.78227 0.79440 0.79948 0.80646 0.80802 0.81879 0.82190 0.82556 0.82816 0.83757 0.84674 0.85241 0.86083 0.87115 0.87811 0.88587 0.88708 0.89609 0.90539 0.91834 0.92677 0.92700 0.92979 0.93677 0.94712 0.95093 0.96084 0.96258 0.96936 0.97973 0.98844 0.99659 0.99898 1.00304 1.01396 1.02053 1.02545 1.02914 1.03742 1.04320 1.05133 1.06417 1.06770 1.06999 1.08404 1.09723 1.09900 1.10616 1.11339 1.12397 1.13737 1.14669 1.14968 1.15778 1.16950 1.17729 1.18574 1.19484 1.20483 1.21044 1.24227 1.25424 1.26037 1.27362 1.28889 1.29627 1.30652 1.32167 1.34369 1.36102 1.36700 1.38087 1.39048 1.40114 1.41137 1.41383 1.42991 1.43634 1.44380 1.45011 1.45298 1.47049 1.47370 1.47913 1.48625 1.48851 1.49483 1.50219 1.50501 1.50838 1.51355 1.52091 1.52255 1.53041 1.53664 1.54142 1.54290 1.54824 1.55022 1.55580 1.56889 1.57543 1.57854 1.58991 1.59436 1.59746 1.60514 1.61168 1.62429 1.63410 1.63995 1.64777 1.65329 1.66900 1.67752 1.68088 1.69600 1.69960 1.70289 1.72701 1.73567 1.73706 1.74557 1.75979 1.76740 1.78158 1.78798 1.79483 1.80508 1.81333 1.83017 1.84147 1.85175 1.85718 1.86304 1.87359 1.87902 1.88861 1.89670 1.89906 1.90480 1.92098 1.93147 1.94569 1.94887 1.95001 1.96473 1.97375 1.97761 1.97995 1.99177 2.00052 2.00509 2.02003 2.03584 2.04455 2.04617 2.05021 2.06159 2.07611 2.08193 2.08410 2.10377 2.12352 2.13427 2.14054 2.15488 2.15981 2.16512 2.17698 2.19143 2.21685 2.22229 2.23156 2.25225 2.26413 2.27543 2.28678 2.32270 2.33367 2.35023 2.35845 2.36496 2.37696 2.39990 2.41545 2.42248 2.42854 2.43842 2.44681 2.45043 2.48020 2.48897 2.50262 2.51667 2.55050 2.55975 2.57327 2.58699 2.61204 2.62629 2.65520 2.67450 2.68583 2.69893 2.70463 2.71483 2.71706 2.72115 2.72693 2.73827 2.74169 2.75261 2.75638 2.76692 2.77307 2.77997 2.78827 2.79818 2.80325 2.82020 2.82596 2.83925 2.84966 2.85829 2.86271 2.86592 2.87939 2.89812 2.91161 2.92632 2.93291 2.94220 2.94820 2.96658 2.99058 3.00208 3.00448 3.01996 3.02574 3.05975 3.06553 3.08936 3.11197 3.12758 3.13936 3.15001 3.16135 3.17020 3.19072 3.21428 3.25019 3.27131 3.30295 3.34521 3.35275 3.35962 3.37208 3.38779 3.41781 3.42325 3.44615 3.48762 3.54180 3.58281 3.58685 3.62528 3.63256 3.63579 3.67205 3.67616 3.69928 3.70210 3.74274 3.76235 3.76913 3.77335 3.77839 3.78062 3.78890 3.79803 3.82076 3.83165 3.84234 3.84864 3.86298 3.86677 3.89812 3.93773 3.93866 3.94706 3.97431 3.97500 3.98862 3.99263 4.00706 4.01633 4.03685 4.04606 4.06849 4.10430 4.10731 4.12623 4.14115 4.19536 4.19924 4.21352 4.29468 4.36581 4.38850 4.59312 4.77687 4.79085 4.84736 4.85822 4.87550 4.88230 4.91418 4.95891 4.97523 5.08199 5.14703 5.31465 5.42539 5.81437 6.31866 6.33052 6.35505 6.38502 6.39123 6.42862 6.43386 6.45188 6.49712 6.50704 6.62186 6.65823 6.68771 6.78035 6.85318 23.51637 23.67093 23.68670 23.75390 23.87054 23.87619 23.89907 23.91985 23.94281 23.94639 23.96102 24.00326 24.06239 24.06498 24.09596 24.09677 24.16471 24.19382 35.49166 35.56552 35.66650 50.05317 66.76614 66.78291 66.80839 66.82786 66.84538 1-A. Mulliken charges: 1 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 F F F F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.019238 -0.043259 -0.134791 -0.161121 -0.157648 -0.323381 -0.120352 0.078940 -0.128079 0.563199 0.411686 0.997008 1.235644 -0.758681 -0.105537 -0.115766 -0.233483 -0.010111 -0.705970 -0.654028 -0.364985 -0.301935 -0.400129 -0.272288 -0.268096 -0.036689 0.010561 0.295899 0.149583 0.119652 0.176020 0.140344 0.145873 0.209283 0.127360 0.128736 0.183891 0.186081 0.155807 -0.00000 1.74656350e+00 3.36734931e-01 4.07352211e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4393 0.8559 1.0354 4.6381 -119.6763 -161.3640 -158.7219 -18.2216 5.0969 0.6453 26.9111 -14.7766 -12.1345 -18.2216 5.0969 0.6453 221.5849 -33.4801 -1.6746 -10.3064 -19.9903 19.9602 7.0921 -19.1713 0.6083 -2.5717 -5589.1668 -4504.5064 -816.4152 -134.4572 142.0262 -72.6472 4.7992 -9.0641 4.9543 -2056.9203 -1369.1606 -998.6028 21.6265 8.0628 21.4703 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1432.2614371 5.814E-9 1.055E-5 17.8578335,-9.2496838,-8.6081497,15.1389502,-5.5399771,-0.3985712 C01[X(C18H12F5N3O1)] 1.7444339 -0.2469918 -0.4751375 0.000003764 0.000001369 0.000006475 0.000002440 0.000000310 -0.000009247 0.000000951 0.000006410 0.000006126 -0.000003460 0.000004224 -0.000007578 -0.000008866 0.000024056 -0.000000222 -0.000006015 -0.000007730 -0.000007556 -0.000038999 -0.000001111 -0.000011086 0.000004893 0.000016272 0.000007397 -0.000006076 0.000021354 -0.000007100 0.000039025 0.000009762 -0.000001878 -0.000012452 -0.000015567 0.000009462 0.000002360 0.000016893 -0.000023522 -0.000015378 0.000001200 -0.000000831 0.000004312 -0.000022517 0.000014175 0.000027952 0.000007086 0.000022456 -0.000016899 -0.000037444 0.000009139 -0.000000949 -0.000001178 -0.000001126 -0.000004876 0.000014144 -0.000000008 0.000002498 0.000000167 0.000006071 0.000007392 0.000002061 -0.000006135 0.000000647 -0.000003309 0.000001361 -0.000008446 0.000001845 -0.000000751 -0.000002757 -0.000001781 -0.000000429 0.000008916 -0.000001283 -0.000005121 0.000000582 -0.000010142 -0.000010310 0.000004512 -0.000006231 0.000013372 0.000013004 -0.000031548 -0.000000668 0.000002513 0.000001818 -0.000000548 0.000000793 0.000003519 -0.000003024 0.000001461 0.000001824 -0.000000189 0.000005035 0.000000755 -0.000001814 -0.000000870 0.000000303 -0.000000626 -0.000002637 -0.000000809 0.000000820 -0.000000958 -0.000000582 0.000001054 -0.000000216 0.000002497 -0.000001069 0.000004579 0.000002965 0.000001407 -0.000002614 0.000000990 -0.000000658 -0.000000883 0.000001117 0.000001090 -0.000004279 -0.000001709 0.000001091 369.2041159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3251,1.5476,-.7962;.8049,1.626,1.3498;-2.3219,2.2659,2.2624;-3.4208,1.7712,-2.2777;-3.2736,3.3166,-.0506;2.6933,-2.534,.1386;.7137,-1.3799,.001;4.6532,1.0087,-.5365;3.6633,1.9028,-.3696;-1.6057,-2.0579,.1315;-.2389,-2.4173,.1201;2.8523,-.2175,-.176;-2.0412,-.6308,.081;2.5694,1.1773,-.1522;2.0834,-1.4804,.0085;4.2154,-.2628,-.4251;-2.5765,-3.0587,.1951;.1136,-3.7732,.1979;-2.5382,-.0881,-1.1085;-1.9681,.1682,1.2264;-2.2244,-4.4034,.2667;1.3108,1.9243,.1058;-.8763,-4.7485,.273;6.0054,1.4728,-.8081;-2.3886,1.4857,1.1703;-2.9497,1.2337,-1.1382;-2.8819,2.0368,-.0061;.3222,-.464,-.1672;4.8608,-1.1203,-.5204;-3.6206,-2.7664,.2005;1.1557,-4.0476,.1936;-2.5992,-.679,-2.0132;-1.5795,-.219,2.1591;1.4476,3.0026,.0303;-2.992,-5.1661,.3217;-.5812,-5.79,.3324;6.0252,2.0218,-1.7503;6.3368,2.1259,-.0003;6.6642,.6082,-.8738; Gaussian 16 GINC-CIBELES2-338 APULGAR Optimization fluxapyroxad CONF5 gas EM64L-G16RevC.01 111 C1[X(C18H12F5N3O)] 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 0 0 369.2041159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3251,1.5476,-.7963;.8049,1.626,1.3498;-2.322,2.2659,2.2624;-3.4208,1.7712,-2.2777;-3.2736,3.3166,-.0506;2.6933,-2.534,.1386;.7137,-1.3799,.001;4.6532,1.0087,-.5365;3.6633,1.9028,-.3696;-1.6057,-2.0579,.1315;-.2389,-2.4173,.1201;2.8523,-.2175,-.176;-2.0412,-.6308,.081;2.5694,1.1773,-.1522;2.0834,-1.4804,.0085;4.2154,-.2627,-.4251;-2.5765,-3.0587,.1951;.1136,-3.7732,.1979;-2.5382,-.0881,-1.1085;-1.9681,.1682,1.2264;-2.2244,-4.4034,.2667;1.3108,1.9243,.1058;-.8763,-4.7485,.273;6.0054,1.4728,-.8081;-2.3886,1.4857,1.1703;-2.9497,1.2337,-1.1382;-2.8819,2.0368,-.0061;.3222,-.464,-.1672;4.8608,-1.1203,-.5204;-3.6206,-2.7664,.2005;1.1557,-4.0476,.1936;-2.5992,-.679,-2.0132;-1.5795,-.219,2.1591;1.4476,3.0026,.0303;-2.992,-5.1661,.3217;-.5812,-5.79,.3324;6.0252,2.0218,-1.7503;6.3368,2.1259,-.0003;6.6642,.6082,-.8738; Optimization fluxapyroxad CONF5 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 38 39 19 19 19 19 19 16 14 14 14 12 12 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 1 0 2 2 2 0 0 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 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C2/fluxapyroxad/gas/CONF5/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 R40 R41 1 2 3 4 5 6 7 7 7 8 8 8 9 10 10 10 11 12 12 12 13 13 14 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 24 25 26 22 22 25 26 27 15 11 15 28 9 16 24 14 11 13 17 18 14 15 16 19 20 22 29 21 30 23 31 26 32 25 33 23 35 34 36 37 38 39 27 27 1.3882 1.3757 1.3438 1.345 1.3392 1.2244 1.4134 1.3734 1.0102 1.3444 1.3493 1.4552 1.3305 1.4134 1.4929 1.3958 1.4031 1.4234 1.49 1.3865 1.3987 1.3984 1.4861 1.0774 1.3919 1.0843 1.3917 1.0776 1.3847 1.0823 1.3841 1.082 1.3915 1.0835 1.0896 1.0841 1.0907 1.0904 1.089 1.3896 1.3897 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A66 A67 11 11 15 9 9 16 8 11 11 13 7 7 10 14 14 15 10 10 19 9 9 12 6 6 7 8 8 12 10 10 21 11 11 23 13 13 26 13 13 25 17 17 23 1 1 1 2 2 14 18 18 21 8 8 8 37 37 38 3 3 20 4 4 19 5 5 25 7 7 7 8 8 8 9 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 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 15 28 28 16 24 24 14 13 17 17 10 18 18 15 16 16 19 20 20 12 22 22 7 12 12 12 29 29 21 30 30 23 31 31 26 32 32 25 33 33 23 35 35 2 14 34 14 34 34 21 36 36 37 38 39 38 39 39 20 27 27 19 27 27 25 26 26 128.1707 114.7275 116.9831 112.1805 119.6919 128.1271 105.2519 121.66 119.3843 118.9554 117.7635 122.9991 119.2234 136.5451 103.3208 120.1274 120.216 120.2141 119.5664 111.604 116.7826 131.5849 124.0753 119.0469 116.8706 107.642 123.2507 129.1071 121.2722 118.4647 120.2586 120.1034 119.2584 120.6374 119.6193 121.2689 119.109 119.6562 121.3543 118.987 119.0089 120.2258 120.7645 105.5255 110.6155 108.22 111.068 108.8694 112.276 120.9975 118.855 120.1469 109.7936 109.5831 108.6771 109.4475 109.6682 109.6565 120.3119 118.3822 121.3054 120.2491 118.4424 121.3076 120.725 120.728 118.5449 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 15 28 28 11 11 28 28 16 24 9 9 24 24 9 9 9 16 16 16 8 8 13 13 17 17 11 11 17 17 11 11 13 13 7 7 10 10 15 15 16 16 14 14 16 16 14 14 15 15 10 10 20 20 10 10 19 19 9 9 9 12 12 12 10 10 30 30 11 11 31 31 13 13 32 32 13 13 33 33 17 17 35 35 3 3 20 20 4 4 19 19 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 26 11 11 11 11 15 15 15 15 9 9 16 16 16 16 24 24 24 24 24 24 14 14 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 22 22 21 21 21 21 23 23 23 23 26 26 26 26 25 25 25 25 23 23 23 23 27 27 27 27 27 27 27 27 10 18 10 18 6 12 6 12 14 14 12 29 12 29 37 38 39 37 38 39 12 22 7 18 7 18 19 20 19 20 21 30 21 30 23 31 23 31 9 22 9 22 6 7 6 7 8 29 8 29 26 32 26 32 25 33 25 33 1 2 34 1 2 34 23 35 23 35 21 36 21 36 4 27 4 27 3 27 3 27 18 36 18 36 5 26 5 26 5 25 5 25 177.8147 -3.5634 -6.3057 172.3162 -0.752 178.2639 -176.5521 2.4637 -0.2496 179.5005 0.3178 -179.5387 -179.4062 0.7373 -62.1443 58.0946 177.9054 117.5615 -122.1996 -2.3889 0.0858 178.3712 -2.665 178.6593 177.5154 -1.1603 103.4704 -77.212 -76.7093 102.6083 0.9183 -179.8523 -178.9062 0.3232 -178.0289 1.6614 0.5738 -179.7359 179.1019 1.1485 0.0965 -177.8569 -167.9633 12.9691 10.9178 -168.1498 -0.2398 179.6054 -179.449 0.3963 179.4299 -1.1935 0.1079 179.4845 -179.2967 1.2899 0.0253 -179.3881 123.9748 -119.1929 2.9706 -58.1568 58.6756 -179.1609 -0.0687 179.6149 -179.2843 0.3993 0.2821 -179.9963 -179.4039 0.3177 179.526 -0.1276 0.1359 -179.5177 -179.881 -0.1437 -0.4537 179.2836 -0.5397 179.7422 179.7784 0.0604 0.3879 179.8672 -179.3544 0.1249 -0.1682 -179.6475 179.4915 0.0122 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00073 0.00242 0.00333 0.00639 0.00833 0.00867 0.01367 0.01467 0.01607 0.01687 0.01764 0.01775 0.01822 0.01868 0.02056 0.02140 0.02177 0.02318 0.02437 0.02458 0.02526 0.02707 0.02788 0.02855 0.02898 0.03121 0.03220 0.03484 0.04884 0.05280 0.05629 0.05997 0.06065 0.07724 0.10124 0.10685 0.10900 0.11043 0.11601 0.11686 0.12231 0.12423 0.13221 0.13786 0.14474 0.15632 0.15773 0.16085 0.16651 0.17637 0.17794 0.17990 0.18348 0.18956 0.19213 0.19345 0.19488 0.20058 0.20205 0.20472 0.20894 0.21185 0.21935 0.22293 0.23068 0.24932 0.25821 0.28424 0.30617 0.30823 0.30981 0.31604 0.33421 0.33783 0.33858 0.34342 0.34428 0.34798 0.34978 0.35514 0.35734 0.35844 0.35898 0.36327 0.36833 0.37282 0.37500 0.37519 0.38384 0.39613 0.40000 0.41229 0.42116 0.42433 0.43014 0.44211 0.45132 0.45229 0.45985 0.46202 0.47044 0.47262 0.47413 0.48426 0.50146 0.52298 0.56053 0.56818 0.78075 1.19196 Angle between quadratic step and forces= 79.57 degrees. 1 2 0.00036561 0.00000008 0.00000005 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 R40 R41 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 A66 A67 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 2.62337 2.59961 2.53934 2.54176 2.53071 2.31372 2.67097 2.59528 1.90908 2.54045 2.54989 2.74988 2.51425 2.67091 2.82122 2.63760 2.65143 2.68987 2.81573 2.62001 2.64323 2.64264 2.80838 2.03606 2.63022 2.04896 2.62993 2.03645 2.61667 2.04524 2.61562 2.04476 2.62962 2.04756 2.05908 2.04874 2.06111 2.06047 2.05784 2.62604 2.62612 2.23700 2.00237 2.04174 1.95792 2.08902 2.23624 1.83699 2.12337 2.08365 2.07616 2.05536 2.14674 2.08084 2.38316 1.80329 2.09662 2.09816 2.09813 2.08683 1.94786 2.03824 2.29659 2.16552 2.07776 2.03978 1.87871 2.15113 2.25334 2.11660 2.06760 2.09891 2.09620 2.08145 2.10552 2.08775 2.11654 2.07884 2.08839 2.11803 2.07671 2.07710 2.09834 2.10774 1.84177 1.93060 1.88880 1.93850 1.90013 1.95959 2.11180 2.07441 2.09696 1.91626 1.91259 1.89677 1.91022 1.91407 1.91387 2.09984 2.06616 2.11718 2.09874 2.06721 2.11722 2.10705 2.10710 2.06900 3.10345 -0.06219 -0.11005 3.00749 -0.01313 3.11129 -3.08142 0.04300 -0.00436 3.13287 0.00555 -3.13354 -3.13123 0.01287 -1.08462 1.01394 3.10503 2.05183 -2.13279 -0.04169 0.00150 3.11316 -0.04651 3.11819 3.09823 -0.02025 1.80590 -1.34760 -1.33883 1.79085 0.01603 -3.13901 -3.12250 0.00564 -3.10719 0.02900 0.01001 -3.13698 3.12592 0.02005 0.00168 -3.10419 -2.93151 0.22635 0.19055 -2.93477 -0.00419 3.13471 -3.13198 0.00692 3.13164 -0.02083 0.00188 3.13259 -3.12932 0.02251 0.00044 -3.13091 2.16377 -2.08031 0.05185 -1.01503 1.02408 -3.12695 -0.00120 3.13487 -3.12910 0.00697 0.00492 -3.14153 -3.13119 0.00555 3.13332 -0.00223 0.00237 -3.13317 -3.13952 -0.00251 -0.00792 3.12909 -0.00942 3.13709 3.13773 0.00105 0.00677 3.13927 -3.13032 0.00218 -0.00294 -3.13544 3.13272 0.00021 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00004 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -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 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00002 0.00002 0.00007 -0.00000 -0.00002 0.00005 -0.00000 0.00002 0.00006 0.00001 0.00002 -0.00007 -0.00003 0.00001 -0.00003 -0.00004 -0.00002 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00005 0.00007 -0.00001 0.00001 0.00004 -0.00005 -0.00003 0.00004 -0.00001 -0.00003 -0.00004 0.00001 0.00003 -0.00001 0.00003 -0.00003 0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00003 -0.00000 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-3.10709 0.02906 0.01002 -3.13703 3.12568 0.01968 0.00178 -3.10423 -2.93116 0.22686 0.19054 -2.93463 -0.00423 3.13471 -3.13176 0.00718 3.13175 -0.02073 0.00187 3.13257 -3.12942 0.02234 0.00046 -3.13096 2.16371 -2.08037 0.05178 -1.01495 1.02416 -3.12688 -0.00121 3.13487 -3.12908 0.00700 0.00497 -3.14149 -3.13109 0.00563 3.13333 -0.00220 0.00239 -3.13315 -3.13952 -0.00253 -0.00786 3.12913 -0.00946 3.13706 3.13767 0.00101 0.00674 3.13929 -3.13034 0.00221 -0.00291 -3.13545 3.13273 0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000006 0.001860 0.000366 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.883821e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 693 A 666 A 666 1068 693 97 97 2530.7773979805 39 39 39 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 -0.0425959236 0.000000 2.200438 0.000000 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5.099240 4.319627 0.000000 2.015029 2.012271 4.442308 5.526642 4.732248 5.676119 4.443698 3.817496 2.505776 5.911178 5.676973 3.519228 5.037423 2.150237 4.527935 4.304790 7.277416 6.907912 5.170683 4.596904 8.269723 1.089618 8.095659 4.880306 4.279786 4.881617 4.436049 3.650050 5.380662 7.680928 7.058138 5.840127 4.906459 0.000000 7.571425 7.848966 7.710409 7.420715 8.495582 6.267644 5.307568 9.864813 9.733470 3.408642 3.895673 7.674126 4.640172 8.449432 6.280305 8.749142 2.151664 3.405911 5.295046 5.506507 1.083524 8.296637 2.157051 11.238543 6.732841 6.564367 7.211176 5.773482 8.873782 2.483679 4.297779 5.073438 5.463094 9.301781 0.000000 7.479005 7.612733 8.464828 8.488112 9.504043 4.621788 4.608192 8.624212 8.814091 3.875407 3.396676 6.565091 5.367729 7.661925 5.077195 7.357445 3.385282 2.137401 6.198231 6.182474 2.151063 7.946156 1.084147 9.870790 7.543544 7.556805 8.164959 5.425183 7.221419 4.289293 2.464178 5.974666 5.947251 9.028733 2.490258 0.000000 5.798837 6.084324 9.264790 9.464021 9.541118 5.951982 6.546078 2.093337 2.738477 8.855342 7.902115 4.190519 8.686597 3.899974 5.558506 3.201693 10.177774 8.504427 8.842872 8.728688 10.649301 5.067603 9.877386 1.090694 8.922402 9.030188 9.076306 6.419490 3.569518 10.944164 8.020532 9.041315 8.839437 5.008737 11.716238 10.440677 0.000000 6.091676 5.716163 8.950603 10.026084 9.683986 5.916892 6.626451 2.090455 2.708114 8.978051 7.993402 4.202876 8.820221 3.887970 5.576444 3.222784 10.313382 8.577094 9.213891 8.620251 10.770155 5.031185 9.967999 1.090352 8.826784 9.398365 9.219141 6.550623 3.603685 11.096140 8.061817 9.579777 8.533957 4.967326 11.844969 10.518115 1.780556 0.000000 6.408809 6.349159 9.660994 10.248436 10.333094 5.164035 6.334539 2.078044 3.306948 8.747055 7.602250 3.962266 8.844811 4.196698 5.111229 2.637520 9.999022 7.953357 9.231730 8.895019 10.267606 5.599197 9.320368 1.088962 9.322086 9.637836 9.691346 6.470706 2.522879 10.877480 7.291053 9.421626 8.822741 5.810699 11.314350 9.741059 1.781843 1.781435 0.000000 C18H12F5N3O 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 0 0 369.2041159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4012,-1.6005,.7088;.7862,-1.5771,-1.4576;-2.3355,-2.3754,-2.2557;-3.2532,-2.1021,2.3429;-3.1163,-3.5596,.0567;2.4775,2.6471,-.179;.5784,1.3704,.0026;4.6733,-.7903,.2805;3.7316,-1.737,.1244;-1.7808,1.9097,-.0019;-.4386,2.3512,-.0371;2.788,.3352,.0438;-2.1279,.4578,.0154;2.5877,-1.0726,-.0185;1.9379,1.5544,-.0609;4.156,.4551,.2347;-2.8113,2.8511,.0133;-.1713,3.7279,-.0807;-2.537,-.154,1.2049;-2.0599,-.2961,-1.1604;-2.5432,4.2163,-.0245;1.3653,-1.8858,-.2485;-1.2198,4.643,-.077;6.0616,-1.18,.4758;-2.3984,-1.638,-1.1341;-2.8674,-1.4987,1.2044;-2.8038,-2.2575,.0419;.25,.4271,.1542;4.753,1.3467,.3329;-3.8353,2.4959,.0428;.8518,4.065,-.1118;-2.5916,.4012,2.1323;-1.738,.1453,-2.0944;1.5692,-2.9557,-.2184;-3.3565,4.9322,-.0182;-.9901,5.702,-.1112;6.157,-1.7583,1.3956;6.394,-1.784,-.3689;6.6702,-.2795,.5442; 0.2276747 0.1579836 0.1064295 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= 666 RedAO= T EigKep= 1.05D-06 NBF= 666 NBsUse= 662 1.00D-06 EigRej= 6.21D-07 NBFU= 662 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= 686 686 686 686 686 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1432.26143708991 -1432.26143709005 -0.000000000141 -1432.26143709 2 1.427119947092e+03 -8.423289205723e+03 3.033173019484e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245748364 LenY= 4245267422 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12106 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 117 IRICut= 292 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 74.52% of shell-pairs survive, threshold= 0.20 IRatSp=75. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 5.48D-14 1.00D-09 XBig12= 3.19D+02 9.64D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 5.48D-14 1.00D-09 XBig12= 7.85D+01 1.52D+00. 117 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 7.75D-01 1.01D-01. 117 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 4.30D-03 7.51D-03. 117 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 1.50D-05 2.57D-04. 114 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 2.51D-08 1.06D-05. 65 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 3.77D-11 3.69D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 5.73D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 767 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.155 -13.973 282.008 -1.930 -0.895 159.099 391.325 1.667 431.460 -10.234 -0.114 277.226 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT120895.100S 2022-01-11T14:51:25.000 -24.71526 -24.71138 -24.71106 -24.71027 -24.70681 -19.10416 -14.43157 -14.36821 -14.36635 -10.36188 -10.30052 -10.28718 -10.28653 -10.28595 -10.24366 -10.24065 -10.23805 -10.23688 -10.21662 -10.20979 -10.20325 -10.20221 -10.20075 -10.18697 -10.18269 -10.18016 -10.17709 -1.27602 -1.26336 -1.25131 -1.24407 -1.21790 -1.09553 -1.05932 -0.95935 -0.90127 -0.89085 -0.86505 -0.82997 -0.80410 -0.78203 -0.77634 -0.76158 -0.74907 -0.71744 -0.67246 -0.66425 -0.66135 -0.63820 -0.62028 -0.61558 -0.59419 -0.58748 -0.57850 -0.56966 -0.56547 -0.56387 -0.56074 -0.54271 -0.52256 -0.52195 -0.51574 -0.51479 -0.50412 -0.49760 -0.48482 -0.48273 -0.47020 -0.46499 -0.46029 -0.45691 -0.45425 -0.45000 -0.44764 -0.44373 -0.43798 -0.43423 -0.43100 -0.42730 -0.42331 -0.41886 -0.40519 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2.07611 2.08193 2.08410 2.10377 2.12352 2.13427 2.14054 2.15488 2.15981 2.16512 2.17698 2.19143 2.21685 2.22229 2.23156 2.25225 2.26413 2.27543 2.28678 2.32270 2.33367 2.35023 2.35845 2.36496 2.37696 2.39990 2.41545 2.42248 2.42854 2.43842 2.44681 2.45043 2.48020 2.48897 2.50262 2.51667 2.55050 2.55975 2.57326 2.58699 2.61204 2.62629 2.65520 2.67450 2.68583 2.69893 2.70463 2.71483 2.71706 2.72115 2.72693 2.73827 2.74169 2.75261 2.75638 2.76692 2.77307 2.77997 2.78827 2.79818 2.80325 2.82020 2.82596 2.83925 2.84966 2.85829 2.86271 2.86592 2.87939 2.89812 2.91161 2.92632 2.93291 2.94220 2.94820 2.96658 2.99058 3.00208 3.00448 3.01996 3.02574 3.05975 3.06553 3.08936 3.11197 3.12758 3.13936 3.15001 3.16135 3.17020 3.19072 3.21428 3.25019 3.27131 3.30295 3.34521 3.35275 3.35962 3.37208 3.38779 3.41781 3.42325 3.44615 3.48762 3.54180 3.58281 3.58685 3.62528 3.63256 3.63579 3.67205 3.67616 3.69928 3.70210 3.74274 3.76235 3.76913 3.77335 3.77839 3.78062 3.78890 3.79803 3.82076 3.83165 3.84234 3.84864 3.86298 3.86677 3.89812 3.93773 3.93866 3.94706 3.97431 3.97500 3.98862 3.99263 4.00706 4.01633 4.03685 4.04606 4.06849 4.10430 4.10731 4.12623 4.14115 4.19536 4.19924 4.21352 4.29468 4.36581 4.38850 4.59312 4.77687 4.79085 4.84736 4.85822 4.87550 4.88230 4.91418 4.95891 4.97523 5.08199 5.14703 5.31465 5.42539 5.81437 6.31866 6.33052 6.35505 6.38502 6.39123 6.42862 6.43386 6.45188 6.49712 6.50704 6.62186 6.65823 6.68771 6.78035 6.85318 23.51637 23.67093 23.68670 23.75390 23.87054 23.87619 23.89907 23.91985 23.94281 23.94639 23.96102 24.00326 24.06239 24.06498 24.09596 24.09677 24.16471 24.19382 35.49166 35.56552 35.66650 50.05317 66.76614 66.78291 66.80839 66.82786 66.84538 1-A. Mulliken charges: 1 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 F F F F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.019238 -0.043259 -0.134791 -0.161121 -0.157648 -0.323381 -0.120352 0.078940 -0.128079 0.563199 0.411686 0.997008 1.235644 -0.758681 -0.105537 -0.115766 -0.233483 -0.010111 -0.705970 -0.654028 -0.364985 -0.301935 -0.400129 -0.272288 -0.268096 -0.036689 0.010561 0.295899 0.149583 0.119652 0.176020 0.140344 0.145873 0.209283 0.127360 0.128736 0.183891 0.186081 0.155807 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 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 F F F F F O N N N C C C C C C C C C C C C C C C C C C -0.019238 -0.043259 -0.134791 -0.161121 -0.157648 -0.323381 0.175548 0.078940 -0.128079 0.563199 0.411686 0.997008 1.235644 -0.758681 -0.105537 0.033817 -0.113831 0.165909 -0.565626 -0.508155 -0.237625 -0.092652 -0.271393 0.253491 -0.268096 -0.036689 0.010561 -0.00000 1.74656363e+00 3.36734957e-01 4.07352452e-01 2.80155304e+02 -1.39727788e+01 2.82008251e+02 -1.93033985e+00 -8.95002237e-01 1.59099439e+02 -3.0602 -0.0007 0.0003 0.0004 0.6750 2.3565 9.3186 24.4305 31.3750 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 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.3027 24.4249 31.3730 44.4828 55.2287 63.3658 65.8212 75.5622 85.5991 120.7096 130.9433 157.3685 165.8559 198.9136 206.8331 209.0640 253.8923 258.5426 261.6197 274.8561 279.7265 309.8035 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/fluxapyroxad/gas/CO #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 fluxapyroxad CONF5 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 38 39 19 19 19 19 19 16 14 14 14 12 12 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 1 0 2 2 2 0 0 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 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 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0.2276747 0.1579836 0.1064295 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= 666 RedAO= T EigKep= 1.05D-06 NBF= 666 NBsUse= 662 1.00D-06 EigRej= 6.21D-07 NBFU= 662 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= 686 686 686 686 686 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1432.26143708998 -1432.26143708986 0.000000000112 -1432.26143709 2 1.427119947087e+03 -8.423289206260e+03 3.033173020027e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245748364 LenY= 4245267422 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. 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1.21044 1.24227 1.25424 1.26037 1.27362 1.28889 1.29627 1.30652 1.32167 1.34369 1.36102 1.36700 1.38087 1.39048 1.40114 1.41137 1.41383 1.42991 1.43634 1.44380 1.45011 1.45298 1.47049 1.47370 1.47913 1.48625 1.48851 1.49483 1.50219 1.50501 1.50838 1.51355 1.52091 1.52255 1.53041 1.53664 1.54142 1.54290 1.54824 1.55022 1.55580 1.56889 1.57543 1.57854 1.58991 1.59436 1.59746 1.60514 1.61168 1.62429 1.63410 1.63995 1.64777 1.65329 1.66900 1.67752 1.68088 1.69600 1.69960 1.70289 1.72701 1.73567 1.73706 1.74557 1.75979 1.76740 1.78158 1.78798 1.79483 1.80508 1.81333 1.83017 1.84147 1.85175 1.85718 1.86304 1.87359 1.87902 1.88861 1.89670 1.89906 1.90480 1.92098 1.93147 1.94569 1.94887 1.95001 1.96473 1.97375 1.97761 1.97995 1.99177 2.00052 2.00509 2.02003 2.03584 2.04455 2.04617 2.05021 2.06159 2.07611 2.08193 2.08410 2.10377 2.12352 2.13427 2.14054 2.15488 2.15981 2.16512 2.17698 2.19143 2.21685 2.22229 2.23156 2.25225 2.26413 2.27543 2.28678 2.32270 2.33367 2.35023 2.35845 2.36496 2.37696 2.39990 2.41545 2.42248 2.42854 2.43842 2.44681 2.45043 2.48020 2.48897 2.50262 2.51667 2.55050 2.55975 2.57326 2.58699 2.61204 2.62629 2.65520 2.67450 2.68583 2.69893 2.70463 2.71483 2.71706 2.72115 2.72693 2.73827 2.74169 2.75261 2.75638 2.76692 2.77307 2.77997 2.78827 2.79818 2.80325 2.82020 2.82596 2.83925 2.84966 2.85829 2.86271 2.86592 2.87939 2.89812 2.91161 2.92632 2.93291 2.94220 2.94820 2.96658 2.99058 3.00208 3.00448 3.01996 3.02574 3.05975 3.06553 3.08936 3.11197 3.12758 3.13936 3.15001 3.16135 3.17020 3.19072 3.21428 3.25019 3.27131 3.30295 3.34521 3.35275 3.35962 3.37208 3.38779 3.41781 3.42325 3.44615 3.48762 3.54180 3.58281 3.58685 3.62528 3.63256 3.63579 3.67205 3.67616 3.69928 3.70210 3.74274 3.76235 3.76913 3.77335 3.77839 3.78062 3.78890 3.79803 3.82076 3.83165 3.84234 3.84864 3.86298 3.86677 3.89812 3.93773 3.93866 3.94706 3.97431 3.97500 3.98862 3.99263 4.00706 4.01633 4.03685 4.04606 4.06849 4.10430 4.10731 4.12623 4.14115 4.19536 4.19924 4.21352 4.29468 4.36581 4.38850 4.59312 4.77687 4.79085 4.84736 4.85822 4.87550 4.88230 4.91418 4.95891 4.97523 5.08199 5.14703 5.31465 5.42539 5.81437 6.31866 6.33052 6.35505 6.38502 6.39123 6.42862 6.43386 6.45188 6.49712 6.50704 6.62186 6.65823 6.68771 6.78035 6.85318 23.51637 23.67093 23.68670 23.75390 23.87054 23.87619 23.89907 23.91985 23.94281 23.94639 23.96102 24.00326 24.06239 24.06498 24.09596 24.09677 24.16471 24.19382 35.49166 35.56552 35.66650 50.05317 66.76614 66.78291 66.80839 66.82786 66.84538 1-A. Mulliken charges: 1 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 F F F F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.019238 -0.043259 -0.134791 -0.161121 -0.157648 -0.323381 -0.120352 0.078940 -0.128079 0.563199 0.411686 0.997008 1.235644 -0.758681 -0.105537 -0.115766 -0.233483 -0.010111 -0.705970 -0.654028 -0.364985 -0.301935 -0.400129 -0.272288 -0.268096 -0.036689 0.010561 0.295899 0.149583 0.119652 0.176020 0.140344 0.145873 0.209283 0.127360 0.128736 0.183891 0.186081 0.155807 -0.00000 4.4393 0.8559 1.0354 4.6381 -119.6763 -161.3640 -158.7219 -18.2216 5.0969 0.6453 26.9111 -14.7766 -12.1345 -18.2216 5.0969 0.6453 221.5849 -33.4801 -1.6746 -10.3064 -19.9903 19.9602 7.0922 -19.1713 0.6083 -2.5717 -5589.1667 -4504.5064 -816.4152 -134.4573 142.0262 -72.6472 4.7992 -9.0641 4.9543 -2056.9203 -1369.1607 -998.6028 21.6265 8.0628 21.4703 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-338 APULGAR 2022-01-11T00:00:00.000 0 Wavefunction fluxapyroxad CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1432.2614371 RMSD=4.939e-10 Dipole=1.7444341,-0.2469918,-0.4751377 Quadrupole=17.8578358,-9.2496862,-8.6081495,15.1389498,-5.5399755,-0.3985711 PG=C01 [X(C18H12F5N3O1)] 0 0.3251068922 1.5475692201 -0.7962496445 0 0.8049094108 1.626006785 1.349807998 0 -2.3219498533 2.2659396071 2.2623676145 0 -3.4207618086 1.7712075463 -2.2776693537 0 -3.2735608603 3.3166399789 -0.0505914514 0 2.6932533982 -2.5340390375 0.1386092563 0 0.7137222207 -1.3799425393 0.0009592908 0 4.653228595 1.0087221023 -0.5365083779 0 3.6632796136 1.9028259922 -0.3695999981 0 -1.6057378461 -2.0579024665 0.1314858293 0 -0.2388600857 -2.4173121914 0.1201342786 0 2.8522746404 -0.2174769558 -0.1760444582 0 -2.0411721689 -0.6307796704 0.0810298027 0 2.5693796951 1.1773420469 -0.1522499768 0 2.0833851888 -1.4803743244 0.008490765 0 4.2154156161 -0.2627500367 -0.425134556 0 -2.5765231943 -3.0587359537 0.1951240421 0 0.1135841465 -3.7731691452 0.1979213279 0 -2.5382158305 -0.0881017401 -1.1084721938 0 -1.9680963432 0.1681944043 1.2264105865 0 -2.2243594127 -4.4033946593 0.2666862948 0 1.3107809442 1.9242859498 0.1058057384 0 -0.8763138399 -4.7485090789 0.2730093618 0 6.0054200466 1.4727867356 -0.8080779342 0 -2.3885561395 1.4857224598 1.1703414197 0 -2.9496548407 1.2337061339 -1.1382466765 0 -2.881902741 2.0367710623 -0.0061158357 0 0.3221996019 -0.4639673133 -0.1672389808 0 4.8607728981 -1.1202552336 -0.5203709111 0 -3.620605844 -2.7663525682 0.2005450863 0 1.1556979161 -4.0475647933 0.193635591 0 -2.5992450096 -0.6790280455 -2.013152743 0 -1.5794581435 -0.2189635979 2.1590831083 0 1.4475651234 3.002644023 0.030301432 0 -2.9919951855 -5.1661078408 0.3217199073 0 -0.5811849516 -5.7900181339 0.3324484215 0 6.0252285502 2.0218486685 -1.7502839303 0 6.3368056787 2.1258794196 -0.0002904389 0 6.664224823 0.6082075601 -0.8737764044 Gaussian 16 11-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C18H12F5N3O)] 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 0 0 369.2041159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3251,1.5476,-.7963;.8049,1.626,1.3498;-2.322,2.2659,2.2624;-3.4208,1.7712,-2.2777;-3.2736,3.3166,-.0506;2.6933,-2.534,.1386;.7137,-1.3799,.001;4.6532,1.0087,-.5365;3.6633,1.9028,-.3696;-1.6057,-2.0579,.1315;-.2389,-2.4173,.1201;2.8523,-.2175,-.176;-2.0412,-.6308,.081;2.5694,1.1773,-.1522;2.0834,-1.4804,.0085;4.2154,-.2627,-.4251;-2.5765,-3.0587,.1951;.1136,-3.7732,.1979;-2.5382,-.0881,-1.1085;-1.9681,.1682,1.2264;-2.2244,-4.4034,.2667;1.3108,1.9243,.1058;-.8763,-4.7485,.273;6.0054,1.4728,-.8081;-2.3886,1.4857,1.1703;-2.9497,1.2337,-1.1382;-2.8819,2.0368,-.0061;.3222,-.464,-.1672;4.8608,-1.1203,-.5204;-3.6206,-2.7664,.2005;1.1557,-4.0476,.1936;-2.5992,-.679,-2.0132;-1.5795,-.219,2.1591;1.4476,3.0026,.0303;-2.992,-5.1661,.3217;-.5812,-5.79,.3324;6.0252,2.0218,-1.7503;6.3368,2.1259,-.0003;6.6642,.6082,-.8738; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/fluxapyroxad/gas/CO #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 fluxapyroxad CONF5 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 38 39 19 19 19 19 19 16 14 14 14 12 12 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 1 0 2 2 2 0 0 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 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 693 A 666 A 666 1068 693 97 97 2530.7773979805 39 39 39 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 -0.0425959236 0.000000 2.200438 0.000000 4.108297 3.319567 0.000000 4.034371 5.570994 4.697242 0.000000 4.078729 4.631768 2.712806 2.714757 0.000000 4.810572 4.726397 7.259642 7.858418 8.358775 0.000000 3.058903 3.295973 5.255638 5.675901 6.161085 2.295524 0.000000 4.369263 4.329987 7.620198 8.294718 8.270223 4.104686 4.638351 0.000000 3.384026 3.347129 6.548441 7.337690 7.086635 4.570011 4.428744 1.344351 0.000000 4.193838 4.568010 4.873318 4.874467 5.630319 4.325284 2.420033 7.001790 6.610673 0.000000 4.108297 4.353158 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8.620251 10.770155 5.031185 9.967999 1.090352 8.826784 9.398365 9.219141 6.550623 3.603685 11.096140 8.061817 9.579777 8.533957 4.967326 11.844969 10.518115 1.780556 0.000000 6.408809 6.349159 9.660994 10.248436 10.333094 5.164035 6.334539 2.078044 3.306948 8.747055 7.602250 3.962266 8.844811 4.196698 5.111229 2.637520 9.999022 7.953357 9.231730 8.895019 10.267606 5.599197 9.320368 1.088962 9.322086 9.637836 9.691346 6.470706 2.522879 10.877480 7.291053 9.421626 8.822741 5.810699 11.314350 9.741059 1.781843 1.781435 0.000000 C18H12F5N3O 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 0 0 369.2041159999997 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0.2276747 0.1579836 0.1064295 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= 666 RedAO= T EigKep= 1.05D-06 NBF= 666 NBsUse= 662 1.00D-06 EigRej= 6.21D-07 NBFU= 662 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= 686 686 686 686 686 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1432.26143708997 -1432.26143708994 0.000000000037 -1432.26143709 2 1.427119947087e+03 -8.423289206260e+03 3.033173020027e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245748364 LenY= 4245267422 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 4.4510 278.55 0.3830 0.000 97 98 0.69501 -1432.09786429 2 Singlet-A 4.6319 267.68 0.0145 0.000 96 98 -0.24951 97 99 0.63515 3 Singlet-A 4.6583 266.16 0.0006 0.000 92 98 -0.22598 93 98 -0.35468 94 98 0.54040 4 Singlet-A 4.8288 256.76 0.0208 0.000 96 98 -0.26072 97 99 -0.15590 97 100 0.58396 97 102 -0.18789 5 Singlet-A 4.9744 249.25 0.0155 0.000 96 98 -0.35055 97 99 -0.22915 97 100 -0.26402 97 101 0.36849 97 102 -0.32467 6 Singlet-A 5.0240 246.79 0.0063 0.000 96 98 0.20350 97 100 0.26653 97 101 0.57886 97 102 0.21012 7 Singlet-A 5.1958 238.62 0.0135 0.000 93 98 -0.27847 93 100 -0.16073 94 98 -0.20008 94 100 -0.12037 95 98 0.10953 95 99 0.31952 96 98 -0.25985 96 99 -0.11850 96 100 -0.21803 97 102 0.22377 8 Singlet-A 5.3412 232.13 0.0193 0.000 93 100 0.12768 95 98 0.37714 95 99 -0.26973 96 98 -0.25997 96 100 0.30654 97 102 0.24254 9 Singlet-A 5.3885 230.09 0.0128 0.000 93 98 0.20983 95 98 0.53314 95 99 0.14182 96 98 0.14313 96 99 0.22199 96 100 -0.19826 97 102 -0.12241 10 Singlet-A 5.4539 227.33 0.0502 0.000 93 98 -0.18440 93 99 -0.11166 95 98 -0.16622 96 99 0.57505 97 105 0.13341 PT49499.100S 2022-01-11T15:26:47.000 -24.71526 -24.71138 -24.71106 -24.71027 -24.70681 -19.10416 -14.43157 -14.36821 -14.36635 -10.36188 -10.30052 -10.28718 -10.28653 -10.28595 -10.24366 -10.24065 -10.23805 -10.23688 -10.21662 -10.20979 -10.20325 -10.20221 -10.20075 -10.18697 -10.18269 -10.18016 -10.17709 -1.27602 -1.26336 -1.25131 -1.24407 -1.21790 -1.09553 -1.05932 -0.95935 -0.90127 -0.89085 -0.86505 -0.82997 -0.80410 -0.78203 -0.77634 -0.76158 -0.74907 -0.71744 -0.67246 -0.66425 -0.66135 -0.63820 -0.62028 -0.61558 -0.59419 -0.58748 -0.57850 -0.56966 -0.56547 -0.56387 -0.56074 -0.54271 -0.52256 -0.52195 -0.51574 -0.51479 -0.50412 -0.49760 -0.48482 -0.48273 -0.47020 -0.46499 -0.46029 -0.45691 -0.45425 -0.45000 -0.44764 -0.44373 -0.43798 -0.43423 -0.43100 -0.42730 -0.42331 -0.41886 -0.40519 -0.38966 -0.38513 -0.38121 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2.10377 2.12352 2.13427 2.14054 2.15488 2.15981 2.16512 2.17698 2.19143 2.21685 2.22229 2.23156 2.25225 2.26413 2.27543 2.28678 2.32270 2.33367 2.35023 2.35845 2.36496 2.37696 2.39990 2.41545 2.42248 2.42854 2.43842 2.44681 2.45043 2.48020 2.48897 2.50262 2.51667 2.55050 2.55975 2.57326 2.58699 2.61204 2.62629 2.65520 2.67450 2.68583 2.69893 2.70463 2.71483 2.71706 2.72115 2.72693 2.73827 2.74169 2.75261 2.75638 2.76692 2.77307 2.77997 2.78827 2.79818 2.80325 2.82020 2.82596 2.83925 2.84966 2.85829 2.86271 2.86592 2.87939 2.89812 2.91161 2.92632 2.93291 2.94220 2.94820 2.96658 2.99058 3.00208 3.00448 3.01996 3.02574 3.05975 3.06553 3.08936 3.11197 3.12758 3.13936 3.15001 3.16135 3.17020 3.19072 3.21428 3.25019 3.27131 3.30295 3.34521 3.35275 3.35962 3.37208 3.38779 3.41781 3.42325 3.44615 3.48762 3.54180 3.58281 3.58685 3.62528 3.63256 3.63579 3.67205 3.67616 3.69928 3.70210 3.74274 3.76235 3.76913 3.77335 3.77839 3.78062 3.78890 3.79803 3.82076 3.83165 3.84234 3.84864 3.86298 3.86677 3.89812 3.93773 3.93866 3.94706 3.97431 3.97500 3.98862 3.99263 4.00706 4.01633 4.03685 4.04606 4.06849 4.10430 4.10731 4.12623 4.14115 4.19536 4.19924 4.21352 4.29468 4.36581 4.38850 4.59312 4.77687 4.79085 4.84736 4.85822 4.87550 4.88230 4.91418 4.95891 4.97523 5.08199 5.14703 5.31465 5.42539 5.81437 6.31866 6.33052 6.35505 6.38502 6.39123 6.42862 6.43386 6.45188 6.49712 6.50704 6.62186 6.65823 6.68771 6.78035 6.85318 23.51637 23.67093 23.68670 23.75390 23.87054 23.87619 23.89907 23.91985 23.94281 23.94639 23.96102 24.00326 24.06239 24.06498 24.09596 24.09677 24.16471 24.19382 35.49166 35.56552 35.66650 50.05317 66.76614 66.78291 66.80839 66.82786 66.84538 1-A. Mulliken charges: 1 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 F F F F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.019238 -0.043259 -0.134791 -0.161121 -0.157648 -0.323381 -0.120352 0.078940 -0.128079 0.563199 0.411686 0.997008 1.235644 -0.758681 -0.105537 -0.115766 -0.233483 -0.010111 -0.705970 -0.654028 -0.364985 -0.301935 -0.400129 -0.272288 -0.268096 -0.036689 0.010561 0.295899 0.149583 0.119652 0.176020 0.140344 0.145873 0.209283 0.127360 0.128736 0.183891 0.186081 0.155807 -0.00000 4.4393 0.8559 1.0354 4.6381 -119.6763 -161.3640 -158.7219 -18.2216 5.0969 0.6453 26.9111 -14.7766 -12.1345 -18.2216 5.0969 0.6453 221.5849 -33.4801 -1.6746 -10.3064 -19.9903 19.9602 7.0922 -19.1713 0.6083 -2.5717 -5589.1667 -4504.5064 -816.4152 -134.4573 142.0262 -72.6472 4.7992 -9.0641 4.9543 -2056.9203 -1369.1607 -998.6028 21.6265 8.0628 21.4703 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-338 APULGAR 2022-01-11T00:00:00.000 0 Electronic spectrum fluxapyroxad CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1432.2614371 RMSD=5.089e-10 PG=C01 [X(C18H12F5N3O1)] 0 0.3251068922 1.5475692201 -0.7962496445 0 0.8049094108 1.626006785 1.349807998 0 -2.3219498533 2.2659396071 2.2623676145 0 -3.4207618086 1.7712075463 -2.2776693537 0 -3.2735608603 3.3166399789 -0.0505914514 0 2.6932533982 -2.5340390375 0.1386092563 0 0.7137222207 -1.3799425393 0.0009592908 0 4.653228595 1.0087221023 -0.5365083779 0 3.6632796136 1.9028259922 -0.3695999981 0 -1.6057378461 -2.0579024665 0.1314858293 0 -0.2388600857 -2.4173121914 0.1201342786 0 2.8522746404 -0.2174769558 -0.1760444582 0 -2.0411721689 -0.6307796704 0.0810298027 0 2.5693796951 1.1773420469 -0.1522499768 0 2.0833851888 -1.4803743244 0.008490765 0 4.2154156161 -0.2627500367 -0.425134556 0 -2.5765231943 -3.0587359537 0.1951240421 0 0.1135841465 -3.7731691452 0.1979213279 0 -2.5382158305 -0.0881017401 -1.1084721938 0 -1.9680963432 0.1681944043 1.2264105865 0 -2.2243594127 -4.4033946593 0.2666862948 0 1.3107809442 1.9242859498 0.1058057384 0 -0.8763138399 -4.7485090789 0.2730093618 0 6.0054200466 1.4727867356 -0.8080779342 0 -2.3885561395 1.4857224598 1.1703414197 0 -2.9496548407 1.2337061339 -1.1382466765 0 -2.881902741 2.0367710623 -0.0061158357 0 0.3221996019 -0.4639673133 -0.1672389808 0 4.8607728981 -1.1202552336 -0.5203709111 0 -3.620605844 -2.7663525682 0.2005450863 0 1.1556979161 -4.0475647933 0.193635591 0 -2.5992450096 -0.6790280455 -2.013152743 0 -1.5794581435 -0.2189635979 2.1590831083 0 1.4475651234 3.002644023 0.030301432 0 -2.9919951855 -5.1661078408 0.3217199073 0 -0.5811849516 -5.7900181339 0.3324484215 0 6.0252285502 2.0218486685 -1.7502839303 0 6.3368056787 2.1258794196 -0.0002904389 0 6.664224823 0.6082075601 -0.8737764044 Gaussian 16 11-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C18H12F5N3O)] 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 0 0 369.2041159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3251,1.5476,-.7963;.8049,1.626,1.3498;-2.322,2.2659,2.2624;-3.4208,1.7712,-2.2777;-3.2736,3.3166,-.0506;2.6933,-2.534,.1386;.7137,-1.3799,.001;4.6532,1.0087,-.5365;3.6633,1.9028,-.3696;-1.6057,-2.0579,.1315;-.2389,-2.4173,.1201;2.8523,-.2175,-.176;-2.0412,-.6308,.081;2.5694,1.1773,-.1522;2.0834,-1.4804,.0085;4.2154,-.2627,-.4251;-2.5765,-3.0587,.1951;.1136,-3.7732,.1979;-2.5382,-.0881,-1.1085;-1.9681,.1682,1.2264;-2.2244,-4.4034,.2667;1.3108,1.9243,.1058;-.8763,-4.7485,.273;6.0054,1.4728,-.8081;-2.3886,1.4857,1.1703;-2.9497,1.2337,-1.1382;-2.8819,2.0368,-.0061;.3222,-.464,-.1672;4.8608,-1.1203,-.5204;-3.6206,-2.7664,.2005;1.1557,-4.0476,.1936;-2.5992,-.679,-2.0132;-1.5795,-.219,2.1591;1.4476,3.0026,.0303;-2.992,-5.1661,.3217;-.5812,-5.79,.3324;6.0252,2.0218,-1.7503;6.3368,2.1259,-.0003;6.6642,.6082,-.8738; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/fluxapyroxad/gas/CO #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 fluxapyroxad CONF5 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 38 39 19 19 19 19 19 16 14 14 14 12 12 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 1 0 2 2 2 0 0 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 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1323 A 1161 A 1161 1698 1323 97 97 2530.7773979805 39 39 39 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 -0.0425959236 0.000000 2.200438 0.000000 4.108297 3.319567 0.000000 4.034371 5.570994 4.697242 0.000000 4.078729 4.631768 2.712806 2.714757 0.000000 4.810572 4.726397 7.259642 7.858418 8.358775 0.000000 3.058903 3.295973 5.255638 5.675901 6.161085 2.295524 0.000000 4.369263 4.329987 7.620198 8.294718 8.270223 4.104686 4.638351 0.000000 3.384026 3.347129 6.548441 7.337690 7.086635 4.570011 4.428744 1.344351 0.000000 4.193838 4.568010 4.873318 4.874467 5.630319 4.325284 2.420033 7.001790 6.610673 0.000000 4.108297 4.353158 5.555292 5.780801 6.489743 2.934494 1.413418 6.008446 5.842100 1.413386 0.000000 3.144299 3.149343 6.235849 6.908160 7.073301 2.343236 2.440505 2.208378 2.278350 4.832765 3.805537 0.000000 3.333782 3.847475 3.637039 3.638169 4.137418 5.102989 2.856064 6.919850 6.258034 1.492926 2.538022 4.917594 0.000000 2.364014 2.360261 5.562421 6.383720 6.223093 3.724821 3.163328 2.125680 1.330483 5.289510 4.569676 1.423417 4.957914 0.000000 3.592714 3.617076 6.206594 6.789326 7.191085 1.224369 1.373361 3.618939 3.753007 3.736080 2.506619 1.490018 4.211775 2.706563 0.000000 4.306911 4.283617 7.506936 8.116654 8.308856 2.791691 3.700207 1.349343 2.235544 6.117044 4.977954 1.386452 6.287809 2.204034 2.493230 0.000000 5.533564 5.891875 5.717558 5.491430 6.418073 5.296135 3.698887 8.327593 7.991943 1.395758 2.425225 6.138596 2.488893 6.674230 4.923495 7.371071 0.000000 5.416953 5.563800 6.831149 7.025686 7.861291 2.862456 2.475175 6.634323 6.718582 2.429531 1.403074 4.503690 3.811988 5.537248 3.028681 5.434727 2.783361 0.000000 3.312328 4.489743 4.117140 2.367053 3.640345 5.908138 3.670803 7.297057 6.555019 2.507414 3.495959 5.472070 1.398738 5.348200 4.954314 6.790360 3.244302 4.724238 0.000000 3.354491 3.135284 2.366211 4.118066 3.639736 5.496686 3.330257 6.903355 6.104801 2.507124 3.301356 5.035037 1.398427 4.848481 4.540442 6.414759 3.441920 4.574443 2.417106 0.000000 6.560761 6.833982 6.962204 6.784603 7.797463 5.262491 4.224239 8.788478 8.650871 2.429466 2.812154 6.594705 3.781620 7.368858 5.212233 7.687279 1.391850 2.422373 4.539969 4.678265 0.000000 1.388226 1.375652 4.238422 5.300178 4.793673 4.667865 3.359375 3.524597 2.400150 4.936048 4.609888 2.653826 4.214803 1.486132 3.492578 3.674497 6.320571 5.822608 4.509873 3.884668 7.250010 0.000000 6.498256 6.679855 7.433028 7.448952 8.420103 4.202827 3.734898 8.023520 8.078435 2.791317 2.421610 5.885089 4.283625 6.867995 4.417068 6.821668 2.398356 1.391698 5.137101 5.125908 1.391535 7.024068 0.000000 5.680818 5.632518 8.910770 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8.620251 10.770155 5.031185 9.967999 1.090352 8.826784 9.398365 9.219141 6.550623 3.603685 11.096140 8.061817 9.579777 8.533957 4.967326 11.844969 10.518115 1.780556 0.000000 6.408809 6.349159 9.660994 10.248436 10.333094 5.164035 6.334539 2.078044 3.306948 8.747055 7.602250 3.962266 8.844811 4.196698 5.111229 2.637520 9.999022 7.953357 9.231730 8.895019 10.267606 5.599197 9.320368 1.088962 9.322086 9.637836 9.691346 6.470706 2.522879 10.877480 7.291053 9.421626 8.822741 5.810699 11.314350 9.741059 1.781843 1.781435 0.000000 C18H12F5N3O 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 0 0 369.2041159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4012,-1.6005,.7088;.7862,-1.5771,-1.4576;-2.3355,-2.3754,-2.2557;-3.2532,-2.1021,2.3429;-3.1163,-3.5596,.0567;2.4775,2.6471,-.179;.5784,1.3704,.0026;4.6733,-.7903,.2805;3.7316,-1.737,.1244;-1.7808,1.9097,-.0019;-.4386,2.3512,-.0371;2.788,.3352,.0438;-2.1279,.4578,.0154;2.5877,-1.0726,-.0185;1.9379,1.5544,-.0609;4.156,.4551,.2347;-2.8113,2.8511,.0133;-.1713,3.7279,-.0807;-2.537,-.154,1.2049;-2.0599,-.2961,-1.1604;-2.5432,4.2163,-.0245;1.3653,-1.8858,-.2485;-1.2198,4.643,-.077;6.0616,-1.18,.4758;-2.3984,-1.638,-1.1341;-2.8674,-1.4987,1.2044;-2.8038,-2.2575,.0419;.25,.4271,.1542;4.753,1.3467,.3329;-3.8353,2.4959,.0428;.8518,4.065,-.1118;-2.5916,.4012,2.1323;-1.738,.1453,-2.0944;1.5692,-2.9557,-.2184;-3.3565,4.9322,-.0182;-.9901,5.702,-.1112;6.157,-1.7583,1.3956;6.394,-1.784,-.3689;6.6702,-.2795,.5442; 0.2276747 0.1579836 0.1064295 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= 1161 RedAO= T EigKep= 1.10D-06 NBF= 1161 NBsUse= 1154 1.00D-06 EigRej= 9.58D-07 NBFU= 1154 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= 1301 1301 1301 1301 1301 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1432.26507579195 -1432.35648534601 -0.091409554068 -1432.35642374573 0.000061600282 -1432.35705592235 -0.000632176616 -1432.35715078705 -0.000094864697 -1432.35715784993 -0.000007062883 -1432.35715991488 -0.000002064955 -1432.35716001522 -0.000000100335 -1432.35716003743 -0.000000022213 -1432.35716003878 -0.000000001344 -1432.35716003889 -0.000000000119 -1432.35716003910 -0.000000000204 -1432.35716004 12 1.426630812025e+03 -8.423463994141e+03 3.033741220020e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243188716 LenY= 4241437064 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. 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1.47975 1.48221 1.49309 1.49490 1.49909 1.50297 1.50634 1.51086 1.51504 1.51967 1.52277 1.53197 1.53677 1.53905 1.54433 1.55086 1.55307 1.55652 1.56557 1.57180 1.57553 1.58127 1.58552 1.59348 1.59863 1.60244 1.60819 1.61892 1.62749 1.63742 1.63930 1.64772 1.65812 1.66114 1.66161 1.66802 1.67029 1.67760 1.68429 1.68857 1.69046 1.69480 1.71285 1.71508 1.72319 1.73309 1.74076 1.74287 1.74872 1.76319 1.76732 1.77405 1.77497 1.79209 1.80863 1.81589 1.82771 1.83544 1.84062 1.84412 1.85318 1.86459 1.87556 1.87949 1.88685 1.89462 1.90400 1.90749 1.90954 1.91848 1.92409 1.93003 1.93406 1.94038 1.95414 1.95885 1.96128 1.96157 1.96963 1.97816 1.98718 2.00129 2.00703 2.02050 2.02773 2.03438 2.03627 2.04510 2.05521 2.06189 2.07517 2.07993 2.08572 2.09166 2.10371 2.10751 2.11604 2.12228 2.13496 2.13848 2.14265 2.15436 2.15944 2.17975 2.18511 2.20127 2.20782 2.21373 2.23365 2.24269 2.25732 2.26324 2.27075 2.27668 2.28109 2.29921 2.30855 2.31421 2.32859 2.34061 2.34402 2.36182 2.36655 2.37317 2.38163 2.40927 2.41692 2.43134 2.43655 2.43834 2.44751 2.45058 2.47979 2.48890 2.49624 2.50899 2.51677 2.52659 2.54138 2.55228 2.56767 2.57872 2.59198 2.60346 2.62139 2.62895 2.64859 2.66925 2.67399 2.67704 2.68218 2.70774 2.71677 2.72332 2.72763 2.73072 2.74627 2.75087 2.75577 2.76318 2.77809 2.78558 2.78995 2.79210 2.79828 2.81272 2.81760 2.82329 2.83160 2.84425 2.84520 2.85984 2.86473 2.87931 2.88103 2.88198 2.88928 2.89055 2.90547 2.90974 2.91338 2.91607 2.92350 2.92918 2.93866 2.94452 2.94861 2.95711 2.96321 2.96806 2.97311 2.98707 2.99055 2.99926 3.00322 3.00955 3.02164 3.02584 3.04014 3.04167 3.05125 3.05943 3.06581 3.08191 3.09766 3.10289 3.10864 3.11512 3.12217 3.14255 3.14476 3.16254 3.16523 3.17580 3.17913 3.18703 3.18875 3.19206 3.20089 3.20838 3.21368 3.22867 3.24023 3.24447 3.24718 3.25410 3.26444 3.26598 3.27359 3.28207 3.28510 3.29573 3.30490 3.31332 3.31937 3.32550 3.33450 3.34079 3.35259 3.35868 3.36560 3.37517 3.37573 3.39382 3.39946 3.40226 3.40642 3.41437 3.41952 3.42500 3.43155 3.43653 3.44278 3.44871 3.46101 3.46961 3.47305 3.48336 3.49217 3.51359 3.52083 3.52866 3.53739 3.54220 3.55592 3.56472 3.56889 3.58004 3.58941 3.59208 3.60481 3.61273 3.62477 3.63264 3.63523 3.65229 3.66409 3.67781 3.68549 3.69096 3.69890 3.70410 3.71361 3.72552 3.74672 3.75665 3.76583 3.77512 3.77853 3.79870 3.81019 3.81839 3.82585 3.82962 3.83514 3.83615 3.86075 3.86776 3.88536 3.89085 3.91875 3.92949 3.94158 3.94278 3.95276 3.96037 3.96159 3.97202 4.00557 4.02696 4.03641 4.04753 4.06727 4.07493 4.09019 4.09978 4.11704 4.13347 4.13858 4.15249 4.16369 4.17133 4.17649 4.19620 4.19843 4.20208 4.21973 4.22538 4.23030 4.24651 4.26525 4.27222 4.27939 4.28814 4.29073 4.30398 4.30700 4.32491 4.32833 4.34234 4.34867 4.35046 4.37146 4.37753 4.38883 4.39520 4.39704 4.40573 4.41038 4.41731 4.42452 4.43048 4.44838 4.45931 4.46830 4.47232 4.47690 4.48551 4.49197 4.49614 4.50289 4.51593 4.52320 4.53361 4.54463 4.54978 4.56095 4.57185 4.58117 4.60258 4.63523 4.63984 4.64648 4.65762 4.66297 4.67631 4.68824 4.68886 4.70368 4.71424 4.72293 4.73557 4.74306 4.75001 4.75641 4.76433 4.77535 4.78131 4.79249 4.79867 4.80570 4.81389 4.82387 4.82684 4.83303 4.84333 4.84873 4.88438 4.90933 4.91720 4.92004 4.93637 4.94430 4.94886 4.95332 4.95732 4.98339 4.98475 4.98926 4.99670 5.03515 5.04693 5.06038 5.07659 5.08975 5.10189 5.15992 5.16231 5.17858 5.18219 5.19085 5.22944 5.24027 5.25685 5.30107 5.32656 5.34417 5.34846 5.36898 5.38856 5.40731 5.42042 5.45445 5.54076 5.58796 5.62298 5.64957 5.70410 5.71747 5.73816 5.74190 5.80969 5.82728 5.85690 5.87149 5.89557 5.93434 5.98387 5.99683 6.04755 6.05355 6.11684 6.18169 6.21415 6.27593 6.30631 6.39127 6.40291 6.42046 6.46479 6.47241 6.52202 6.54732 6.57158 6.60679 6.60755 6.60992 6.61444 6.61675 6.61785 6.62374 6.62444 6.63111 6.63309 6.64208 6.64779 6.67552 6.68788 6.69426 6.69819 6.70821 6.72025 6.73318 6.74123 6.74411 6.75579 6.76628 6.78996 6.80768 6.82448 6.85591 6.86188 6.87824 6.88956 6.89360 6.89669 6.90434 6.94074 6.95129 6.98651 7.02858 7.04623 7.06132 7.09415 7.10111 7.10789 7.12879 7.15551 7.16406 7.16555 7.16845 7.17398 7.18026 7.21547 7.23054 7.25773 7.26202 7.29364 7.29918 7.30691 7.31001 7.31750 7.32100 7.33398 7.34295 7.34699 7.35483 7.35760 7.38022 7.39326 7.39837 7.41467 7.42199 7.45094 7.45440 7.46503 7.47314 7.49718 7.52382 7.54400 7.55710 7.56383 7.57536 7.57648 7.58415 7.59047 7.61486 7.63304 7.64081 7.65440 7.66207 7.67650 7.68501 7.69691 7.71124 7.72858 7.74467 7.78186 7.79029 7.80302 7.81876 7.82917 7.83140 7.86718 7.87175 7.89122 7.90611 7.92564 7.93708 7.94437 7.97391 7.99640 7.99975 8.02707 8.02987 8.04549 8.07629 8.08400 8.09468 8.12365 8.18478 8.26212 8.29023 8.32020 8.33796 8.34543 8.35878 8.39706 8.41670 8.45953 8.46867 8.49272 8.51750 8.55812 8.58997 8.71602 8.87780 8.89498 8.94323 8.99851 9.07123 9.37436 9.38360 10.14950 10.37868 10.46865 10.49654 10.56094 10.62364 10.76068 10.78778 10.85936 10.94311 11.01290 11.25577 11.39985 11.44575 12.18114 14.42078 14.52990 14.68356 14.88023 15.11775 19.29479 19.32270 19.33729 19.33809 19.34138 19.34826 19.35342 19.36304 19.36803 19.38249 19.39516 19.40501 19.42004 19.43567 19.44040 19.45160 19.47249 19.48257 19.48689 19.51976 19.68269 19.69325 19.76899 19.78572 19.82311 24.11733 24.17455 24.35355 24.39671 24.65360 24.95046 24.95403 24.98640 25.02751 25.13583 25.22973 25.34183 25.36701 25.40852 25.42304 25.45647 25.77408 25.80181 36.12053 36.14898 36.23520 50.47628 66.98560 67.01653 67.03276 67.03856 67.07726 1-A. Mulliken charges: 1 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 F F F F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.319399 -0.368964 -0.503569 -0.532405 -0.479409 -0.838620 -1.027981 -0.462625 -0.653450 0.748507 0.460214 0.206008 1.747815 0.023318 0.680866 0.071908 -0.318422 -0.121551 -1.131286 -0.967423 -0.200732 1.031708 -0.297087 -0.053129 0.347562 0.634099 0.169245 0.418165 0.203536 0.131463 0.188834 0.159107 0.154822 0.172788 0.135562 0.132628 0.150798 0.152440 0.154658 -0.00000 4.2350 0.6175 1.0023 4.3956 -120.1020 -160.6707 -157.5296 -17.2215 4.8900 0.6308 25.9987 -14.5699 -11.4288 -17.2215 4.8900 0.6308 213.7805 -39.8072 -1.9757 -11.8024 -22.4621 19.5991 5.9529 -20.5600 0.5942 -2.3144 -5616.8760 -4503.7599 -808.6880 -115.7289 135.0221 -53.9509 5.2243 -10.1766 5.3797 -2049.2361 -1361.6257 -990.6152 20.2578 7.2531 25.7886 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-338 APULGAR 2022-01-11T00:00:00.000 0 Single Point fluxapyroxad CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1432.35716 RMSD=3.957e-09 Dipole=1.6591305,-0.1577451,-0.4616407 Quadrupole=17.2887338,-9.1867251,-8.1020086,14.3587672,-5.3094683,-0.3492877 PG=C01 [X(C18H12F5N3O1)] 0 0.3251068922 1.5475692201 -0.7962496445 0 0.8049094108 1.626006785 1.349807998 0 -2.3219498533 2.2659396071 2.2623676145 0 -3.4207618086 1.7712075463 -2.2776693537 0 -3.2735608603 3.3166399789 -0.0505914514 0 2.6932533982 -2.5340390375 0.1386092563 0 0.7137222207 -1.3799425393 0.0009592908 0 4.653228595 1.0087221023 -0.5365083779 0 3.6632796136 1.9028259922 -0.3695999981 0 -1.6057378461 -2.0579024665 0.1314858293 0 -0.2388600857 -2.4173121914 0.1201342786 0 2.8522746404 -0.2174769558 -0.1760444582 0 -2.0411721689 -0.6307796704 0.0810298027 0 2.5693796951 1.1773420469 -0.1522499768 0 2.0833851888 -1.4803743244 0.008490765 0 4.2154156161 -0.2627500367 -0.425134556 0 -2.5765231943 -3.0587359537 0.1951240421 0 0.1135841465 -3.7731691452 0.1979213279 0 -2.5382158305 -0.0881017401 -1.1084721938 0 -1.9680963432 0.1681944043 1.2264105865 0 -2.2243594127 -4.4033946593 0.2666862948 0 1.3107809442 1.9242859498 0.1058057384 0 -0.8763138399 -4.7485090789 0.2730093618 0 6.0054200466 1.4727867356 -0.8080779342 0 -2.3885561395 1.4857224598 1.1703414197 0 -2.9496548407 1.2337061339 -1.1382466765 0 -2.881902741 2.0367710623 -0.0061158357 0 0.3221996019 -0.4639673133 -0.1672389808 0 4.8607728981 -1.1202552336 -0.5203709111 0 -3.620605844 -2.7663525682 0.2005450863 0 1.1556979161 -4.0475647933 0.193635591 0 -2.5992450096 -0.6790280455 -2.013152743 0 -1.5794581435 -0.2189635979 2.1590831083 0 1.4475651234 3.002644023 0.030301432 0 -2.9919951855 -5.1661078408 0.3217199073 0 -0.5811849516 -5.7900181339 0.3324484215 0 6.0252285502 2.0218486685 -1.7502839303 0 6.3368056787 2.1258794196 -0.0002904389 0 6.664224823 0.6082075601 -0.8737764044