Gaussian 09 GINC-KIMIK2025 CBGUSER 000183419 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 367.6749063999998 0 1 AuxInfo=1/0/N:24,18,16,23,13,22,17,21,20,15,14,19,1,4,3,10,11,12,8,9,7,5,6,2/E:(22,23)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2,21.1,22.1,23.1/rA:38ClSFFO1O1O1NNNN2N2CC3C3CC3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s2;s2;;;;s2;s8;s9s11;s8;s9;s10;s13;s14s15;s2;s7s8s9;s3s14;s1s15;s20s21;s4s16;s18;s13;s13;s16;s16;s17;s18;s18;s10;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20235.inp" -scrdir="/scratch/" chk=000183419.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000183419 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 35 32 19 19 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 1 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 2 3 4 7 8 8 8 9 9 9 10 10 11 13 13 13 14 14 15 15 16 16 16 17 18 18 18 20 21 22 23 23 24 24 24 21 5 6 10 18 20 23 19 11 13 19 12 14 19 15 32 12 16 25 26 17 20 17 21 23 27 28 29 24 30 31 22 22 33 34 35 36 37 38 1.7176 1.4402 1.4414 1.741 1.7531 1.3301 1.3729 1.1984 1.3903 1.482 1.4486 1.3915 1.4355 1.4559 1.4103 1.0336 1.2757 1.5334 1.1179 1.1168 1.3996 1.4105 1.4084 1.4193 1.5294 1.1119 1.1119 1.1047 1.5203 1.1123 1.1123 1.3965 1.3931 1.0945 1.1072 1.107 1.0999 1.1008 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 5 5 5 6 6 10 11 11 13 12 12 14 2 2 15 8 9 8 8 8 16 16 25 9 9 17 10 10 17 13 13 13 23 23 27 14 14 15 2 2 2 24 24 30 7 7 8 3 3 14 1 1 15 20 20 21 4 4 4 16 16 34 18 18 18 36 36 37 2 2 2 2 2 2 8 8 8 9 9 9 10 10 10 11 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 6 10 18 10 18 18 13 19 19 14 19 19 15 32 32 12 11 16 25 26 25 26 26 17 20 20 17 21 21 23 27 28 27 28 28 15 29 29 24 30 31 30 31 31 8 9 9 14 22 22 15 22 22 21 33 33 16 34 35 34 35 35 36 37 38 37 38 38 121.4329 102.7673 110.8075 108.6864 109.5008 101.5757 120.9313 109.237 124.9151 122.0621 109.399 127.5925 125.8803 118.0289 115.5403 110.5215 109.8428 112.1752 106.6557 107.7639 111.1033 111.0448 107.8757 119.2466 120.9586 119.7702 121.7613 119.8948 118.3219 110.2783 110.2129 110.4861 110.3583 110.2092 105.1897 120.4122 119.33 120.2109 109.3826 112.0722 112.0501 109.7353 109.7223 103.7495 129.5169 129.3846 100.6762 120.5806 118.4933 120.9242 119.8869 118.2663 121.8465 118.7134 120.7536 120.533 108.7021 106.5898 106.539 112.3585 112.4524 109.8532 110.9355 112.2993 112.2897 106.5622 106.5591 107.8544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 5 5 6 6 18 18 5 5 5 6 6 6 10 10 10 13 19 11 11 11 19 19 19 11 11 13 13 14 19 12 12 19 19 12 12 14 14 2 2 32 32 8 8 8 8 25 25 25 26 26 26 9 9 20 20 9 9 17 17 10 10 21 21 10 10 17 17 13 13 13 27 27 27 28 28 28 2 2 2 30 30 30 31 31 31 3 3 14 14 1 1 15 15 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 11 11 13 13 13 13 13 13 19 19 19 19 12 12 14 14 14 14 19 19 19 19 15 15 15 15 12 16 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 17 17 17 17 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 22 22 22 22 22 22 22 22 15 32 15 32 15 32 24 30 31 24 30 31 24 30 31 12 12 16 25 26 16 25 26 7 9 7 9 11 11 17 20 17 20 7 8 7 8 17 21 17 21 9 23 27 28 23 27 28 23 27 28 15 29 15 29 3 22 3 22 14 29 14 29 1 22 1 22 4 34 35 4 34 35 4 34 35 36 37 38 36 37 38 36 37 38 21 33 21 33 20 33 20 33 -164.0168 7.0645 -34.1418 136.9394 81.2616 -107.6572 68.7553 -169.3115 -53.1467 -67.8311 54.1021 170.267 177.3672 -60.6996 55.4653 -161.5118 -5.1886 76.4032 -161.7415 -46.129 -76.0558 45.7995 161.412 178.6019 5.6195 -26.2378 160.7798 171.286 1.6352 -121.8917 59.9169 45.7603 -132.4311 -177.3981 -4.4023 13.6795 -173.3247 20.8227 -157.4446 -150.4536 31.2791 2.1728 179.5273 -58.3825 57.4422 60.2481 -177.6617 -61.8371 -59.8199 62.2703 178.095 -179.0545 -1.538 -0.8413 176.6752 -1.4133 178.0825 -179.5952 -0.0994 -177.0374 5.4681 1.2562 -176.2383 -2.2429 177.5542 179.4306 -0.7723 177.4861 -64.7921 59.7709 55.4818 173.2036 -62.2334 -60.2654 57.4564 -177.9807 179.6888 -61.1825 60.5704 56.3615 175.4902 -62.7569 -57.02 62.1087 -176.1384 -179.9113 0.1095 0.5826 -179.3965 179.6612 -0.3597 -0.1391 179.8401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 210 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 82354 LenC2= 13060 LenP2D= 39587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 2.70D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00259 0.00330 0.00378 0.00498 0.00646 0.00832 0.00858 0.00937 0.01091 0.01251 0.01477 0.01797 0.01961 0.01994 0.02054 0.02075 0.02138 0.02157 0.02247 0.02450 0.03730 0.04218 0.04405 0.04497 0.04837 0.04966 0.05221 0.05416 0.05521 0.05818 0.05854 0.05890 0.07408 0.08059 0.08221 0.08580 0.09131 0.09542 0.11702 0.11962 0.12711 0.12763 0.13403 0.15255 0.15658 0.15930 0.15989 0.16012 0.16033 0.16587 0.16825 0.18066 0.21269 0.21928 0.22098 0.22313 0.22590 0.23043 0.23862 0.24491 0.24936 0.24951 0.25004 0.25025 0.25227 0.25452 0.25903 0.26572 0.26969 0.29333 0.29603 0.30805 0.31800 0.31857 0.32156 0.32363 0.32406 0.32429 0.32823 0.32905 0.33046 0.33411 0.33583 0.33654 0.33853 0.34114 0.34598 0.35337 0.36137 0.36949 0.40383 0.40896 0.42020 0.42822 0.43668 0.44159 0.45243 0.46054 0.46166 0.46828 0.47806 0.52179 0.57106 0.68678 0.85775 0.99593 1.07236 RFO step: Lambda=-8.19189015D-07. 1 2 3 0.00255233 0.00000454 0.00000000 0.00000209 0.00000036 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.44499 3.05789 3.06327 3.67616 3.71515 2.63855 2.76274 2.37074 2.64839 2.76703 2.66670 2.69283 2.68112 2.69322 2.66354 1.95529 2.49794 2.92246 2.08875 2.08801 2.66454 2.68048 2.68788 2.69600 2.89050 2.08764 2.08784 2.06443 2.88025 2.08232 2.08163 2.65243 2.65040 2.06459 2.09055 2.09129 2.09084 2.08460 2.08440 2.13843 1.82595 1.89730 1.84910 1.87500 1.86037 2.12624 1.96027 2.19491 2.12211 1.94422 2.21606 2.03724 1.84188 2.01546 1.89139 1.87048 1.95576 1.84690 1.89001 1.93856 1.93599 1.89319 2.09249 2.11681 2.07342 2.07467 2.15397 2.05443 1.93548 1.91199 1.91709 1.90868 1.90725 1.88255 2.11435 2.10223 2.06645 1.90149 1.80176 1.79014 1.99451 2.00482 1.94677 2.25063 2.27439 1.75811 2.09935 2.05904 2.12440 2.07811 2.07254 2.13235 2.06565 2.08983 2.12771 1.89588 1.86439 1.86299 1.95759 1.95698 1.92096 1.89830 1.94784 1.94202 1.88588 1.88705 1.90095 3.10222 0.83720 -0.89943 3.11873 1.09403 -1.17100 1.34576 -2.81121 -0.78607 -1.00219 1.12401 -3.13403 -2.97797 -0.85176 1.17338 -3.09624 -0.01505 1.26488 -2.90300 -0.87607 -1.80783 0.30747 2.33440 -3.12915 0.02241 -0.05081 3.10075 3.11645 0.01484 -2.45553 0.71904 0.63946 -2.46916 3.12953 -0.02222 0.03058 -3.12118 1.17242 -1.98538 -2.93101 0.19437 -0.00002 -3.13158 -1.02317 1.04163 1.09001 -3.08477 -1.01997 -1.01694 1.09147 -3.12692 3.13125 -0.02932 -0.04250 3.08011 0.04099 -3.13141 -3.06797 0.04281 3.12516 0.00216 -0.00116 -3.12415 0.04281 -3.07793 -3.11482 0.04763 3.12474 -1.10172 1.07009 1.01437 3.07111 -1.04027 -1.04267 1.01406 -3.09731 3.12065 -1.08360 1.04380 1.11602 -3.08823 -0.96083 -1.16634 0.91259 3.04000 3.11305 -0.03123 0.00158 3.14049 3.11452 -0.02433 -0.04786 3.09647 0.00001 0.00026 0.00028 0.00027 -0.00020 -0.00003 0.00003 -0.00006 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00033 0.00013 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00002 0.00000 -0.00004 0.00011 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00014 0.00011 0.00004 0.00003 -0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00006 -0.00005 -0.00001 -0.00018 0.00015 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00008 0.00006 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00005 0.00004 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00003 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00004 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00005 0.00009 0.00027 0.00175 0.00040 -0.00004 0.00011 -0.00001 0.00001 0.00007 0.00012 0.00001 0.00003 -0.00018 0.00046 0.00035 0.00013 0.00000 0.00004 0.00001 -0.00018 0.00004 0.00012 -0.00020 -0.00004 0.00001 0.00000 0.00004 -0.00001 0.00002 -0.00003 -0.00004 0.00006 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00009 -0.00043 0.00028 0.00018 -0.00015 0.00024 -0.00004 0.00000 0.00002 -0.00005 0.00005 -0.00001 -0.00040 -0.00032 -0.00007 -0.00007 0.00001 -0.00010 -0.00007 0.00014 0.00008 0.00002 -0.00008 0.00025 -0.00020 -0.00004 -0.00050 0.00049 0.00002 0.00007 0.00002 -0.00006 -0.00001 -0.00001 -0.00001 -0.00005 0.00019 -0.00014 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-0.00019 0.00170 0.00001 0.00000 0.00006 0.00037 0.00036 0.00041 0.00049 0.00047 0.00053 -0.00021 0.00036 0.00042 0.00040 0.00033 -0.00022 -0.00024 -0.00031 -0.00082 -0.00047 -0.00022 0.00012 0.00040 -0.00024 -0.00143 -0.00140 -0.00068 -0.00065 0.00078 0.00043 0.00010 -0.00026 0.00133 0.00120 -0.00080 -0.00093 -0.00007 -0.00013 -0.00018 -0.00018 -0.00011 -0.00016 -0.00017 -0.00011 -0.00016 -0.00016 0.00016 -0.00023 0.00013 -0.00026 -0.00080 0.00009 -0.00078 0.00011 -0.00033 0.00004 -0.00021 0.00016 -0.00003 0.00020 -0.00016 0.00007 0.00005 0.00005 -0.00001 0.00010 0.00010 0.00004 0.00013 0.00012 0.00006 -0.00034 -0.00027 -0.00032 -0.00043 -0.00035 -0.00041 -0.00042 -0.00035 -0.00040 0.00062 0.00070 -0.00025 -0.00017 0.00038 0.00030 0.00016 0.00008 0.00001 0.00016 0.00033 0.00396 0.00028 -0.00005 0.00010 -0.00003 0.00006 0.00005 0.00004 0.00000 -0.00007 -0.00008 0.00064 0.00042 0.00008 -0.00001 0.00001 0.00003 -0.00017 0.00004 0.00011 -0.00012 0.00000 -0.00002 0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00006 0.00009 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00022 -0.00013 0.00015 -0.00004 -0.00025 0.00063 0.00007 -0.00011 0.00005 -0.00013 0.00019 -0.00006 -0.00147 -0.00079 -0.00053 0.00016 -0.00023 0.00003 -0.00013 0.00006 0.00003 0.00007 -0.00008 0.00033 -0.00031 -0.00002 -0.00096 0.00091 0.00006 0.00006 -0.00001 -0.00001 -0.00003 0.00001 -0.00003 -0.00008 0.00017 -0.00010 -0.00044 0.00031 0.00001 -0.00011 0.00022 0.00001 0.00008 -0.00006 -0.00002 -0.00044 0.00027 0.00019 -0.00005 -0.00003 0.00009 -0.00022 0.00017 0.00006 -0.00010 -0.00007 -0.00005 0.00007 0.00010 0.00003 0.00001 -0.00002 -0.00011 0.00003 0.00008 0.00001 -0.00294 -0.00038 -0.00331 -0.00074 -0.00332 -0.00076 0.00128 0.00110 0.00123 0.00165 0.00147 0.00160 0.00151 0.00133 0.00146 -0.00009 0.00011 -0.00123 -0.00125 -0.00138 -0.00145 -0.00148 -0.00160 -0.00019 -0.00014 0.00002 0.00007 0.00012 -0.00006 0.00217 0.00225 0.00239 0.00246 0.00017 0.00012 -0.00002 -0.00007 0.00141 0.00163 -0.00160 -0.00138 -0.00003 -0.00055 -0.00055 -0.00060 -0.00043 -0.00044 -0.00048 -0.00040 -0.00040 -0.00045 0.00039 -0.00018 0.00031 -0.00026 -0.00054 0.00010 -0.00047 0.00017 -0.00020 0.00036 -0.00041 0.00014 0.00017 -0.00014 0.00038 0.00007 -0.00019 -0.00029 -0.00012 -0.00020 -0.00030 -0.00013 -0.00015 -0.00026 -0.00008 -0.00057 -0.00053 -0.00061 -0.00060 -0.00056 -0.00064 -0.00072 -0.00068 -0.00075 0.00011 0.00042 -0.00050 -0.00019 0.00007 -0.00024 0.00038 0.00007 3.44500 3.05806 3.06361 3.68011 3.71544 2.63850 2.76284 2.37072 2.64845 2.76708 2.66674 2.69283 2.68105 2.69314 2.66418 1.95571 2.49802 2.92245 2.08876 2.08804 2.66437 2.68052 2.68799 2.69587 2.89049 2.08762 2.08786 2.06443 2.88027 2.08231 2.08161 2.65237 2.65049 2.06458 2.09054 2.09129 2.09083 2.08459 2.08441 2.13821 1.82582 1.89745 1.84906 1.87475 1.86101 2.12631 1.96016 2.19496 2.12198 1.94442 2.21601 2.03577 1.84109 2.01493 1.89155 1.87025 1.95580 1.84678 1.89007 1.93859 1.93606 1.89311 2.09282 2.11650 2.07341 2.07370 2.15488 2.05449 1.93554 1.91198 1.91708 1.90865 1.90726 1.88252 2.11427 2.10240 2.06635 1.90105 1.80207 1.79015 1.99440 2.00504 1.94678 2.25071 2.27433 1.75809 2.09891 2.05931 2.12459 2.07806 2.07251 2.13244 2.06542 2.09000 2.12777 1.89579 1.86432 1.86294 1.95766 1.95708 1.92099 1.89832 1.94782 1.94190 1.88591 1.88713 1.90096 3.09928 0.83682 -0.90273 3.11799 1.09070 -1.17175 1.34704 -2.81011 -0.78484 -1.00055 1.12548 -3.13243 -2.97646 -0.85043 1.17484 -3.09633 -0.01494 1.26365 -2.90425 -0.87744 -1.80929 0.30600 2.33280 -3.12934 0.02227 -0.05079 3.10082 3.11656 0.01478 -2.45335 0.72129 0.64185 -2.46669 3.12970 -0.02211 0.03056 -3.12125 1.17383 -1.98374 -2.93262 0.19299 -0.00005 -3.13213 -1.02373 1.04103 1.08958 -3.08521 -1.02045 -1.01734 1.09107 -3.12737 3.13164 -0.02950 -0.04219 3.07986 0.04045 -3.13131 -3.06845 0.04297 3.12496 0.00252 -0.00157 -3.12401 0.04298 -3.07808 -3.11444 0.04770 3.12455 -1.10201 1.06997 1.01418 3.07080 -1.04040 -1.04282 1.01381 -3.09739 3.12008 -1.08413 1.04319 1.11543 -3.08879 -0.96146 -1.16706 0.91191 3.03924 3.11315 -0.03081 0.00108 3.14030 3.11459 -0.02458 -0.04748 3.09654 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000330 0.000052 0.009036 0.002553 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.190135e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 2 3 4 7 8 8 8 9 9 9 10 10 11 13 13 13 14 14 15 15 16 16 16 17 18 18 18 20 21 22 23 23 24 24 24 21 5 6 10 18 20 23 19 11 13 19 12 14 19 15 32 12 16 25 26 17 20 17 21 23 27 28 29 24 30 31 22 22 33 34 35 36 37 38 1.823 1.6182 1.621 1.9453 1.966 1.3963 1.462 1.2545 1.4015 1.4643 1.4112 1.425 1.4188 1.4252 1.4095 1.0347 1.3219 1.5465 1.1053 1.1049 1.41 1.4185 1.4224 1.4267 1.5296 1.1047 1.1048 1.0925 1.5242 1.1019 1.1016 1.4036 1.4025 1.0925 1.1063 1.1067 1.1064 1.1031 1.103 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A68 5 5 5 6 6 10 11 11 13 12 12 14 2 2 15 8 9 8 8 8 16 16 25 9 9 17 10 10 17 13 13 13 23 23 27 14 14 15 2 2 2 24 24 30 7 7 8 3 3 14 1 1 15 20 20 21 4 4 4 16 16 34 18 18 18 36 36 37 2 2 2 2 2 2 8 8 8 9 9 9 10 10 10 11 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 6 10 18 10 18 18 13 19 19 14 19 19 15 32 32 12 11 16 25 26 25 26 26 17 20 20 17 21 21 23 27 28 27 28 28 15 29 29 24 30 31 30 31 31 8 9 9 14 22 22 15 22 22 21 33 33 16 34 35 34 35 35 36 37 38 37 38 38 122.5232 104.6193 108.7074 105.9458 107.4297 106.5915 121.8247 112.315 125.759 121.5877 111.3957 126.9711 116.7252 105.5319 115.4775 108.3686 107.1704 112.057 105.8196 108.2897 111.0714 110.9243 108.4718 119.8909 121.2844 118.7984 118.8697 123.4137 117.7104 110.8948 109.5488 109.841 109.3595 109.2773 107.8622 121.1434 120.4491 118.3988 108.9473 103.2332 102.5674 114.2772 114.8679 111.5418 128.9515 130.3131 100.7326 120.2838 117.9744 121.7192 119.067 118.7476 122.1749 118.3528 119.7383 121.9087 108.626 106.822 106.7417 112.1616 112.1268 110.0629 108.7648 111.6029 111.2695 108.0528 108.1201 108.9162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 5 5 6 6 18 18 5 5 5 6 6 6 10 10 10 13 19 11 11 11 19 19 19 11 11 13 13 14 19 12 12 19 19 12 12 14 14 2 2 32 32 8 8 8 8 25 25 25 26 26 26 9 9 20 20 9 9 17 17 10 10 21 21 10 10 17 17 13 13 13 27 27 27 28 28 28 2 2 2 30 30 30 31 31 31 3 3 14 14 1 1 15 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 11 11 13 13 13 13 13 13 19 19 19 19 12 12 14 14 14 14 19 19 19 19 15 15 15 15 12 16 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 17 17 17 17 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 22 22 22 22 22 22 22 15 32 15 32 15 32 24 30 31 24 30 31 24 30 31 12 12 16 25 26 16 25 26 7 9 7 9 11 11 17 20 17 20 7 8 7 8 17 21 17 21 9 23 27 28 23 27 28 23 27 28 15 29 15 29 3 22 3 22 14 29 14 29 1 22 1 22 4 34 35 4 34 35 4 34 35 36 37 38 36 37 38 36 37 38 21 33 21 33 20 33 20 177.7443 47.9679 -51.5335 178.6902 62.6831 -67.0932 77.1066 -161.0707 -45.0384 -57.4214 64.4012 -179.5664 -170.6251 -48.8024 67.2299 -177.4015 -0.8625 72.4723 -166.3295 -50.195 -103.5813 17.6169 133.7514 -179.2869 1.284 -2.911 177.6599 178.5592 0.8503 -140.6913 41.1981 36.6384 -141.4722 179.3091 -1.2732 1.752 -178.8303 67.1748 -113.7538 -167.9348 11.1367 -0.001 -179.4266 -58.6236 59.6807 62.4528 -176.7442 -58.4399 -58.2664 62.5366 -179.1591 179.4075 -1.6798 -2.4352 176.4776 2.3487 -179.4165 -175.782 2.4528 179.0583 0.1238 -0.0662 -179.0007 2.4526 -176.3527 -178.4658 2.7288 179.0343 -63.1237 61.3118 58.1193 175.9614 -59.6031 -59.7405 58.1015 -177.463 178.8001 -62.0859 59.8053 63.9435 -176.9425 -55.0512 -66.8264 52.2876 174.1789 178.3645 -1.7891 0.0905 179.9369 178.4487 -1.3942 -2.7423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367.6749063999998 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74382 1.22404 0.97445 1.00971 1.08864 0.92609 1.78389 1.80290 1.80213 0.22815 0.22680 0.22746 0.69134 0.93098 0.91470 0.52722 0.91951 0.94982 0.74091 1.22757 0.97469 1.00726 1.16133 0.36202 1.80085 1.79693 1.80114 0.20715 0.20939 0.20800 0.76126 0.70524 0.76647 0.17062 0.45249 0.39858 1.13092 0.86134 1.02621 0.90464 1.32955 1.22686 1.38907 0.42163 0.36505 0.48273 1.13092 0.86143 1.01856 0.91752 1.40846 1.19472 1.34118 0.49882 0.37420 0.45262 1.13254 0.85903 0.95861 1.02571 1.09027 1.15091 1.17178 0.35975 0.39512 0.41651 1.13252 0.85905 0.95606 1.02742 0.97012 1.19838 1.25045 0.25096 0.44580 0.46531 1.13244 0.85922 0.97479 0.82691 1.26127 1.10029 1.05585 0.38535 0.33998 0.22698 1.15934 0.83088 0.84017 0.72582 0.99757 1.06556 0.96894 0.17985 0.29009 0.14129 1.15924 0.83091 0.82767 0.76993 0.97541 1.10169 0.98201 0.17640 0.38498 0.16995 1.15914 0.83110 0.79576 0.86702 1.03090 0.92148 1.16356 0.33932 0.23275 0.48456 1.16017 0.82984 0.93106 0.81815 0.99055 0.87535 0.94149 0.12402 0.19031 0.16034 1.16020 0.82976 0.93497 0.82208 0.88001 0.96177 0.95405 0.04676 0.24149 0.17653 1.17432 0.81428 0.73379 0.65052 0.82584 0.84193 0.96316 0.12220 0.06548 0.16110 1.17425 0.81408 0.75582 0.31051 0.80033 0.93745 0.87697 -0.09789 -0.17590 0.21560 1.17432 0.81401 0.75909 0.26511 0.90650 0.85253 0.83168 -0.25558 -0.28517 0.18785 1.17426 0.81426 0.72930 0.60852 0.89760 0.85949 0.92399 0.13228 0.06425 0.19295 1.17428 0.81394 0.74701 0.58896 0.89936 0.95859 0.78997 0.06227 0.18514 0.22982 1.17416 0.81416 0.72771 0.70324 0.97049 0.93746 0.82063 0.21476 0.13401 0.05894 1.17439 0.81437 0.79088 0.09540 0.83452 0.82786 0.87269 0.13331 0.13469 0.07785 1.17436 0.81392 0.77967 0.26789 0.88608 0.79683 0.86303 0.03882 0.02396 0.17454 1.17430 0.81391 0.74096 0.69763 0.79694 0.94783 0.87103 -0.03596 0.19482 0.26007 1.17428 0.81409 0.74744 0.53553 0.90463 0.94330 0.80736 0.06217 0.13906 0.23332 1.17442 0.81419 0.76040 0.57500 0.93690 0.73211 0.90160 0.11679 0.04800 0.13501 1.17417 0.81439 0.72089 0.69096 0.95167 0.85671 0.92647 0.21860 0.10304 0.19778 0.50362 0.26018 0.50521 0.25452 0.50680 0.25302 0.50751 0.24998 0.49498 0.16492 0.49750 0.22689 0.49706 0.22553 0.47183 0.16273 0.50453 0.21137 0.51577 0.29158 0.51639 0.29708 0.50765 0.25188 0.50694 0.23624 0.50688 0.23695 -1.3911 -0.4755 -2.6660 3.0444 -130.8406 -169.9961 -159.2083 4.1055 17.9922 -12.2811 22.5077 -16.6478 -5.8600 4.1055 17.9922 -12.2811 310.4831 -33.0615 -74.3327 17.3389 -21.9080 -20.1830 45.8252 18.0526 -24.1233 51.5612 -8962.4530 -4597.9354 -873.3445 -271.5060 506.4729 -391.5650 191.5369 236.4838 223.1874 -2628.4060 -1737.4736 -891.3315 12.0203 289.1684 -120.4728 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367.6749063999998 AuxInfo=1/0/N:24,18,16,23,13,22,17,21,20,15,14,19,1,4,3,10,11,12,8,9,7,5,6,2/E:(22,23)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2,21.1,22.1,23.1/rA:38ClSFFO1O1O1NNNN2N2CC3C3CC3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s2;s2;;;;s2;s8;s9s11;s8;s9;s10;s13;s14s15;s2;s7s8s9;s3s14;s1s15;s20s21;s4s16;s18;s13;s13;s16;s16;s17;s18;s18;s10;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.425108 0.000000 5.179875 6.771889 0.000000 12.455206 9.950111 9.389702 0.000000 5.198737 1.618168 8.233283 10.985066 0.000000 5.500709 1.621015 6.521168 8.379087 2.840194 0.000000 7.062835 5.740655 4.960883 6.131920 6.822172 4.793761 0.000000 8.198473 7.141689 4.615559 4.926874 8.477409 5.977307 2.406481 0.000000 6.056875 5.613915 2.859753 6.833562 7.060226 4.788191 2.432804 2.184396 0.000000 3.117072 1.945338 5.632601 10.238700 2.826982 2.853890 5.025178 6.656431 4.886299 0.000000 8.125379 7.453925 4.003208 5.493239 8.924571 6.348282 3.553326 1.401467 2.211339 7.007877 0.000000 6.901401 6.625770 2.838657 6.616537 8.155279 5.715590 3.579523 2.208839 1.424986 6.073288 1.321851 0.000000 9.552786 8.155956 6.022072 3.808180 9.378380 6.871920 3.063389 1.464250 3.620723 7.780653 2.504469 3.598443 0.000000 4.638275 4.712261 2.441112 8.097715 6.162382 4.259188 3.095332 3.578786 1.418786 3.738924 3.557068 2.482245 4.981010 0.000000 2.808176 2.870041 4.224697 9.750341 4.111167 3.274272 4.415166 5.733320 3.758661 1.409485 5.918546 4.876806 6.992613 2.466928 0.000000 10.263906 8.294447 7.004730 2.430115 9.486472 6.835554 3.971720 2.497285 4.457003 8.279458 3.192980 4.298019 1.546500 5.773409 7.618118 0.000000 4.120589 3.423250 3.715133 8.382295 4.798308 3.111292 3.128685 4.326818 2.448469 2.438377 4.594275 3.672718 5.576881 1.410014 1.422365 6.208804 0.000000 4.175154 1.965973 6.849646 10.899704 2.919626 2.898604 7.053583 7.999671 6.275741 3.135846 7.977164 6.987120 9.156008 5.271293 3.580638 9.229067 4.309511 0.000000 7.015094 5.991313 4.128205 5.878164 7.277794 4.979064 1.254543 1.411157 1.425189 5.340247 2.336092 2.354465 2.559370 2.544852 4.467601 3.517309 3.070681 6.998694 0.000000 4.087269 5.416236 1.396259 9.279350 6.849692 5.277770 4.356093 4.588702 2.472864 4.238062 4.263364 3.024712 6.029707 1.418450 2.829542 6.915309 2.434562 5.609376 3.741744 0.000000 1.823012 3.940648 3.675643 10.716800 5.120371 4.519587 5.369092 6.378634 4.234303 2.497335 6.320983 5.123468 7.744345 2.815561 1.426660 8.481228 2.438376 4.062093 5.219715 2.409764 0.000000 2.783862 5.120881 2.399632 10.529614 6.427185 5.404987 5.359943 5.922578 3.763141 3.779139 5.646394 4.387630 7.350164 2.464876 2.476583 8.199185 2.836432 5.102216 4.948643 1.403604 1.402530 0.000000 11.695638 9.568811 8.417749 1.461977 10.649424 8.080461 5.081449 3.839489 5.903382 9.588151 4.577155 5.758743 2.533501 7.221958 9.007800 1.529585 7.604777 10.605883 4.838800 8.368800 9.919149 9.657253 0.000000 5.670299 2.852018 7.914831 10.858333 3.510105 3.278788 7.827907 8.577715 7.090071 4.467180 8.520152 7.651980 9.625109 6.294632 4.924051 9.453943 5.396378 1.524162 7.729513 6.755855 5.490703 6.413716 10.769097 0.000000 9.555099 8.074668 6.399964 4.157185 9.166453 6.848900 2.642312 2.061110 3.927425 7.607826 3.358989 4.257653 1.105318 5.153576 6.940716 2.200577 5.564618 9.277995 2.613452 6.271671 7.787135 7.515074 2.817767 9.815108 0.000000 10.200099 9.131582 6.228880 4.122776 10.390494 7.890989 3.912179 2.092929 4.205611 8.650534 2.724282 3.936097 1.104927 5.594388 7.764745 2.198420 6.365840 10.057666 3.319661 6.468152 8.383094 7.834717 2.781932 10.560880 1.793459 0.000000 10.374638 8.530619 6.873828 2.657617 9.822839 7.064080 4.627978 2.745098 4.546059 8.592370 2.923476 4.059933 2.180696 5.875025 7.838328 1.104731 6.445979 9.243612 3.917067 6.903548 8.592636 8.210151 2.163416 9.393968 3.105502 2.549028 0.000000 9.801728 7.451192 7.079222 2.669543 8.575334 5.941743 3.656605 2.757791 4.345119 7.600808 3.563747 4.424540 2.184535 5.515293 7.083509 1.104839 5.716765 8.456338 3.386216 6.775773 8.072467 7.963608 2.162439 8.614485 2.529637 3.107160 1.786017 0.000000 4.974484 3.234086 4.610143 7.694096 4.499036 2.558643 2.595819 4.100905 2.686390 2.636675 4.629636 3.966025 5.163932 2.177803 2.166708 5.656189 1.092451 4.487078 2.820068 3.431507 3.425448 3.928317 6.976515 5.387697 5.044906 6.073602 6.013401 5.032293 0.000000 3.731939 2.463956 5.867159 10.542333 3.755306 3.069093 6.622258 7.350195 5.521436 3.112142 7.190831 6.124526 8.592643 4.488533 3.096423 8.742778 3.743269 1.101914 6.405943 4.694432 3.372699 4.222626 10.181256 2.217732 8.799017 9.426916 8.683518 8.066592 4.122699 0.000000 3.788162 2.453752 7.311672 11.918118 2.932571 3.757136 7.751418 8.843913 7.015058 3.271707 8.837280 7.787111 10.031452 5.880318 3.884293 10.194648 4.886000 1.101552 7.764751 6.053751 4.157488 5.312221 11.572726 2.224538 10.099548 10.918482 10.244059 9.432807 5.156113 1.821815 0.000000 2.621421 2.435753 6.158650 11.271600 2.876884 3.694164 5.956308 7.615680 5.772673 1.034692 7.928049 6.933525 8.761426 4.532139 2.076512 9.301956 3.340329 3.291044 6.286452 4.788284 2.660540 4.049195 10.609135 4.707990 8.568543 9.604711 9.610295 8.633161 3.649168 3.389062 3.070381 0.000000 2.934655 6.023624 2.616228 11.427594 7.271493 6.415922 6.337897 6.743764 4.635844 4.678478 6.336311 5.063392 8.179552 3.447918 3.473037 9.075395 3.928680 5.783568 5.868032 2.164503 2.186454 1.092534 10.533029 7.096554 8.386903 8.568100 9.026163 8.910867 5.020407 4.878867 5.870876 4.779062 0.000000 11.805400 9.574266 8.802632 2.073001 10.532259 8.125355 4.936323 4.193232 6.196857 9.541522 5.177885 6.284395 2.835679 7.446325 9.068030 2.200020 7.694591 10.786737 4.966349 8.654434 10.059858 9.894614 1.106272 10.999948 2.671268 3.184228 3.101107 2.520280 6.979322 10.436935 11.712069 10.546020 10.808782 0.000000 12.289147 10.451685 8.628732 2.072244 11.588582 8.995323 5.695909 4.176846 6.336204 10.359001 4.748160 6.025277 2.820689 7.715991 9.675270 2.199887 8.255940 11.428172 5.340661 8.750807 10.484470 10.092132 1.106665 11.637156 3.214977 2.615179 2.530662 3.101011 7.725297 10.931689 12.388164 11.369790 10.899932 1.813428 0.000000 5.949128 3.846124 8.213709 11.540196 4.493959 4.293241 8.660540 9.223384 7.677272 5.274211 9.016229 8.093984 10.321868 6.859640 5.587971 10.136642 6.109651 2.152255 8.446831 7.149963 5.923032 6.734825 11.483724 1.106425 10.595628 11.209005 9.975634 9.349434 6.231416 2.574007 2.600658 5.423334 7.286054 11.791656 12.309652 0.000000 6.249106 3.053166 8.852291 11.334386 3.177523 3.617752 8.366076 9.300198 7.890930 4.829358 9.360841 8.547621 10.269397 7.101228 5.541505 10.052081 6.069776 2.185863 8.404048 7.635442 6.210811 7.255100 11.295629 1.103125 10.377044 11.251172 10.067267 9.144709 5.938701 3.130301 2.554554 4.975168 7.959624 11.449096 12.217525 1.788163 0.000000 6.210621 3.026329 7.711374 9.869939 3.905614 2.863722 7.312026 7.888107 6.595966 4.695919 7.830031 7.073644 8.860741 5.996199 5.005896 8.569270 5.180726 2.181613 7.156473 6.613371 5.710635 6.503041 9.855538 1.103019 9.101179 9.804706 8.474568 7.717324 5.046144 2.556239 3.130434 5.151836 7.266634 10.125466 10.731134 1.788840 1.795119 0.000000 0.2691736 0.0973717 0.0785791 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 268 268 273 273 273 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 82354 LenC2= 12694 LenP2D= 38369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 3.29D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 264 264 265 266 266 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -2020.36874160252 -2019.65599269807 0.712748904449 -2020.57573084345 -0.919738145381 -2020.84013734853 -0.264406505084 -2021.01581542303 -0.175678074492 -2021.05027229780 -0.034456874772 -2021.06036935446 -0.010097056661 -2021.06190632703 -0.001536972569 -2021.06198160306 -0.000075276032 -2021.06201252713 -0.000030924070 -2021.06201829802 -0.000005770888 -2021.06199138572 0.000026912297 -2021.06199113101 0.000000254709 -2021.06199160721 -0.000000476200 -2021.06199189089 -0.000000283672 -2021.06199195498 -0.000000064090 -2021.06199195734 -0.000000002359 -2021.06199195767 -0.000000000333 -2021.06199195776 -0.000000000091 -2021.06199195771 0.000000000045 -2021.06199196 20 2.015823430515e+03 -9.649821958344e+03 3.169317094404e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769107. IVT= 264002 IEndB= 264002 NGot= 939524096 MDV= 120329410 LenX= 120329410 LenY= 120248313 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.47284266e-01 -1.87094101e-01 -1.04887332e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 16 9 9 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.047920501 -0.005284421 0.006014399 -0.043197169 -0.112835080 -0.066024693 0.033701293 -0.042391217 -0.007514411 -0.011366320 0.053102731 -0.031276947 -0.133104432 0.103174101 0.091345188 0.183711261 0.039751720 0.023498064 -0.015046120 0.037353598 0.068102617 -0.018974859 0.013246550 0.010728294 0.002385899 0.014611161 0.016476540 -0.009717546 -0.042439689 0.017133450 0.045407867 0.005612639 -0.013391340 -0.034792216 -0.023650182 -0.022574878 0.001659670 -0.013592778 0.007922588 0.014396263 -0.001680139 -0.000417271 -0.000939360 0.005747584 -0.003239766 -0.006156538 -0.000536614 -0.002721725 0.009279732 0.008842831 0.002272481 -0.016564636 -0.007344918 -0.075865797 0.017688002 -0.042602537 -0.062086651 -0.023089633 0.033146686 0.005157167 0.031622973 0.008430418 -0.004109987 0.001625134 -0.003450561 0.000484585 0.008106390 -0.034552118 0.021480460 0.002689726 0.014917488 -0.006419871 -0.001718259 -0.001284835 -0.007421479 -0.007190621 0.002023654 0.002668150 0.004920453 -0.000062439 0.002633093 0.004793020 -0.000119816 0.002241433 -0.004177403 -0.007877049 -0.000615964 0.002699634 0.002097380 0.011898574 0.003365604 0.002349827 0.012698313 0.002956339 0.009370065 -0.006157007 0.002217062 0.000378254 -0.000373164 0.000540468 -0.005821095 0.002732235 0.000584298 -0.005879662 0.002871473 -0.001129119 -0.003016329 -0.002288744 -0.001501865 0.000434736 0.002510780 0.002235507 -0.000169946 0.001629812 0.183711261 0.034201836 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2021.15985221119 -2021.15995465384 -0.000102442649 -2021.15993491564 0.000019738201 -2021.15995786650 -0.000022950863 -2021.15995843661 -0.000000570107 -2021.15995856723 -0.000000130621 -2021.15995857125 -0.000000004027 -2021.15995857639 -0.000000005133 -2021.15995857692 -0.000000000537 -2021.15995857701 -0.000000000085 -2021.15995857712 -0.000000000114 -2021.15995858 11 2.013706730246e+03 -9.508248043397e+03 3.100223240254e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769107. IVT= 264002 IEndB= 264002 NGot= 939524096 MDV= 120329410 LenX= 120329410 LenY= 120248313 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.746438 -88.309494 -24.306928 -24.249855 -18.786379 -18.786048 -18.773212 -14.115321 -14.107325 -14.105636 -14.104955 -14.056582 -10.063656 -10.032185 -10.008818 -10.002567 -9.995795 -9.985864 -9.979742 -9.976569 -9.960842 -9.951736 -9.928759 -9.926245 -9.225246 -7.901090 -7.050919 -7.037230 -7.037095 -5.921200 -5.919149 -5.918014 -1.139393 -1.081382 -1.068240 -0.992494 -0.981781 -0.923283 -0.902330 -0.886180 -0.860530 -0.829711 -0.801484 -0.754707 -0.752944 -0.730190 -0.710099 -0.680071 -0.652960 -0.648401 -0.617420 -0.592727 -0.589144 -0.578647 -0.567959 -0.543200 -0.511963 -0.499834 -0.489070 -0.478454 -0.476982 -0.464753 -0.460599 -0.454971 -0.443751 -0.433895 -0.432459 -0.426058 -0.417505 -0.410864 -0.405219 -0.400545 -0.398280 -0.396199 -0.390940 -0.380854 -0.374207 -0.369723 -0.360456 -0.354267 -0.350752 -0.340287 -0.336946 -0.326248 -0.316739 -0.312220 -0.306914 -0.295329 -0.289300 -0.288862 -0.278126 -0.265149 -0.261693 -0.258474 -0.257095 -0.245311 -0.235028 -0.224794 -0.130262 -0.103124 -0.080155 -0.073082 -0.059568 -0.051676 -0.029890 -0.027197 0.004562 0.009987 0.018708 0.034621 0.047583 0.060279 0.069265 0.077113 0.079075 0.082575 0.097275 0.103681 0.112348 0.118579 0.121857 0.123876 0.131360 0.136457 0.148266 0.151296 0.157823 0.160795 0.165065 0.170611 0.175215 0.181152 0.185732 0.200725 0.204837 0.211406 0.219281 0.220367 0.232238 0.234379 0.239971 0.241427 0.250593 0.251280 0.262275 0.267446 0.269265 0.279579 0.287698 0.293919 0.307610 0.314585 0.327724 0.329767 0.334173 0.336926 0.342867 0.346681 0.358708 0.361942 0.364871 0.369533 0.377249 0.380375 0.389394 0.396923 0.404094 0.407630 0.414404 0.418082 0.439616 0.450299 0.461804 0.474887 0.481533 0.486083 0.491342 0.498980 0.519731 0.525673 0.547114 0.555264 0.564620 0.571237 0.576050 0.587275 0.592056 0.609887 0.626422 0.641514 0.654853 0.665448 0.683441 0.689274 0.698182 0.703063 0.716094 0.725099 0.744609 0.754024 0.765575 0.779223 0.785928 0.796082 0.811386 0.813562 0.829269 0.842500 0.856615 0.867194 0.870793 0.885351 0.900600 0.902759 0.915345 0.918637 0.941057 0.949886 0.957168 0.963858 0.969547 0.981835 0.986336 1.000577 1.014880 1.030118 1.034308 1.041185 1.050986 1.066993 1.084106 1.088820 1.098032 1.111611 1.138307 1.146240 1.168316 1.181404 1.223272 1.238085 1.274356 1.290117 1.324219 1.367777 1.385269 1.413708 1.437948 1.447001 1.536008 1.647334 1.852216 1.925032 5.064055 5.080792 5.127600 5.844162 5.872415 5.883353 7.283884 8.786742 22.213516 22.354862 22.434304 22.461166 22.479268 22.535242 22.544100 22.589867 22.605414 22.613620 22.649605 22.737396 31.270335 31.415470 31.447391 31.473496 31.486287 41.400689 41.420465 41.517062 52.946691 52.966068 191.506843 217.690096 137.016892 121.098133 37.167330 37.169643 29.118749 29.118867 29.117574 22.043702 22.044107 22.047597 22.047183 22.046516 15.957753 15.956473 15.955513 15.955071 15.955504 15.960325 15.956164 15.958152 15.953423 15.953063 15.956841 15.956519 21.398411 18.406264 20.479572 20.497841 20.497611 17.467807 17.474970 17.476653 3.652995 1.938693 3.665264 2.593682 2.594265 2.088581 2.858718 1.886289 2.232752 2.253123 2.238145 1.584611 1.608336 1.959482 1.943022 1.831781 2.164485 2.080747 1.673690 1.832812 1.868830 1.898233 1.657993 1.680396 1.578947 2.387644 1.615641 1.437383 1.657815 1.250235 1.176069 1.540648 1.905782 1.407287 1.781643 2.074325 2.065294 1.726117 2.328242 1.844807 1.808679 2.203565 1.747159 1.818996 1.236901 1.518889 1.732360 1.130836 2.669760 1.672364 1.519468 2.027657 1.985615 2.331674 2.298104 2.352593 2.579893 2.300340 2.128621 1.951084 2.195543 2.192368 2.289227 2.403829 2.059882 1.922935 2.843490 2.112562 1.901908 2.721362 2.594591 2.433399 2.749741 2.458642 2.799048 2.476453 2.595072 2.690150 1.480499 1.848350 1.291475 1.291595 1.393687 1.598322 1.419336 1.797284 1.600884 2.539290 1.365343 1.842426 1.097712 1.688090 1.813118 1.823971 1.227065 1.987041 1.263219 1.759570 1.688270 1.384515 1.661857 1.737308 1.754210 1.435699 1.666483 1.504326 1.854132 1.582296 1.382579 1.486572 1.446504 1.369681 1.589218 1.295531 1.383542 1.708623 1.628888 1.872757 2.282451 1.773605 1.886612 2.117442 1.883186 2.238940 2.105170 1.677729 1.969099 2.159985 2.041669 2.369625 2.313823 2.040516 2.444139 1.877908 2.288032 1.873634 2.207789 2.425292 1.971128 1.967981 2.056852 1.842137 2.322215 2.386910 3.304143 2.198069 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5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74384 1.22401 0.97484 1.01002 1.08968 0.93447 1.78234 1.80238 1.80253 0.22883 0.22729 0.22760 0.66413 0.91896 0.91744 0.56848 0.94581 0.96545 0.74109 1.22729 0.97849 1.00510 1.15484 0.57510 1.79644 1.79640 1.79692 0.20838 0.21007 0.20961 0.70104 0.68094 0.69445 0.29241 0.48252 0.45385 1.13100 0.86129 1.02908 0.91648 1.32120 1.23094 1.36139 0.43606 0.39697 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24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl S F F O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.028091 0.995041 -0.161101 -0.233718 -0.523196 -0.526469 -0.223988 -0.197174 -0.346463 -0.555008 -0.016127 0.005305 -0.347804 0.385796 0.549024 -0.387961 -0.411514 -0.517120 0.272701 0.177886 -0.332649 -0.351501 -0.193741 -0.619818 0.246590 0.241871 0.246234 0.239620 0.333114 0.268703 0.269777 0.302792 0.289533 0.202018 0.196465 0.236880 0.253216 0.260878 0.00000 -8.14324615e-01 -1.32946569e+00 -9.17472996e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0698 -3.3792 -2.3320 4.5979 -129.2492 -175.0697 -161.1643 -1.0734 27.2328 -11.6859 25.9118 -19.9086 -6.0032 -1.0734 27.2328 -11.6859 182.7872 -111.2204 -54.2431 26.0053 -101.5045 -7.1041 49.4804 -5.0702 -23.3413 59.4082 -11320.0494 -3916.7005 -980.1991 -665.9997 751.6702 -177.3095 -21.7249 128.0586 3.2292 -3079.7681 -2095.4074 -791.6089 -57.3261 276.4998 -45.9608 0 -2021.1599586 6.068E-9 8.194E-5 19.2648144,-14.801566,-4.4632484,-0.7980575,20.2468836,-8.6881439 C01 [X(C12H14Cl1F2N5O3S1)] -0.8143246 -1.3294657 -0.917473 @ -0.000008259 -0.000011702 0.000004605 -0.000161628 -0.000088121 -0.000403262 0.000009094 0.000046938 0.000006124 0.000003278 0.000025661 -0.000027561 -0.000164498 0.000148055 0.000137441 0.000250374 0.000098957 -0.000082216 0.000000794 -0.000009998 -0.000063958 0.000010973 0.000026768 -0.000003180 0.000020073 -0.000023943 -0.000006627 -0.000058553 0.000104944 0.000239649 -0.000058675 -0.000036889 0.000015266 0.000017047 0.000007898 -0.000039688 0.000000433 0.000010815 -0.000005013 0.000043935 0.000035870 0.000014919 0.000130207 -0.000374219 -0.000191429 0.000011786 0.000003899 0.000005260 -0.000074483 0.000104304 -0.000020877 0.000115761 0.000022788 0.000210029 -0.000006814 0.000010623 0.000101717 -0.000026099 -0.000049737 0.000043870 0.000047524 0.000053305 0.000061003 0.000028258 -0.000022262 -0.000052684 -0.000012211 -0.000014056 0.000002521 0.000006106 0.000033478 -0.000041967 0.000002077 -0.000007318 -0.000007836 -0.000008879 -0.000007171 0.000001813 0.000004048 0.000004906 -0.000002509 -0.000000551 0.000006230 -0.000006820 0.000000683 -0.000023000 0.000012108 -0.000037770 -0.000001657 -0.000040057 0.000005926 -0.000001326 -0.000002810 -0.000095327 -0.000041238 0.000113817 -0.000003243 -0.000001743 0.000011383 0.000000391 0.000001548 -0.000004451 -0.000001542 0.000001588 -0.000000623 0.000002226 -0.000013161 0.000003342 -0.000001944 -0.000013662 0.000005439 0.000009481 -0.000007375 0.000013264 367.6749063999998 AuxInfo=1/0/N:24,18,16,23,13,22,17,21,20,15,14,19,1,4,3,10,11,12,8,9,7,5,6,2/E:(22,23)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2,21.1,22.1,23.1/rA:38ClSFFO1O1O1NNNN2N2CC3C3CC3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s2;s2;;;;s2;s8;s9s11;s8;s9;s10;s13;s14s15;s2;s7s8s9;s3s14;s1s15;s20s21;s4s16;s18;s13;s13;s16;s16;s17;s18;s18;s10;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000183419 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H14ClF2N5O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 367.6749063999998 0 1 AuxInfo=1/0/N:24,18,16,23,13,22,17,21,20,15,14,19,1,4,3,10,11,12,8,9,7,5,6,2/E:(22,23)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2,21.1,22.1,23.1/rA:38ClSFFO1O1O1NNNN2N2CC3C3CC3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s2;s2;;;;s2;s8;s9s11;s8;s9;s10;s13;s14s15;s2;s7s8s9;s3s14;s1s15;s20s21;s4s16;s18;s13;s13;s16;s16;s17;s18;s18;s10;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21650.inp" -scrdir="/scratch/" chk=000183419-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000183419 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 35 32 19 19 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 1 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000348 0.000091 0.107425 0.028000 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.186989e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2373.1581203952 284 656 284 98 98 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 367.6749063999998 AuxInfo=1/0/N:24,18,16,23,13,22,17,21,20,15,14,19,1,4,3,10,11,12,8,9,7,5,6,2/E:(22,23)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2,21.1,22.1,23.1/rA:38ClSFFO1O1O1NNNN2N2CC3C3CC3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s2;s2;;;;s2;s8;s9s11;s8;s9;s10;s13;s14s15;s2;s7s8s9;s3s14;s1s15;s20s21;s4s16;s18;s13;s13;s16;s16;s17;s18;s18;s10;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.425107 0.000000 5.179874 6.771890 0.000000 12.455206 9.950111 9.389702 0.000000 5.198737 1.618168 8.233283 10.985065 0.000000 5.500709 1.621016 6.521168 8.379087 2.840194 0.000000 7.062834 5.740654 4.960883 6.131920 6.822172 4.793760 0.000000 8.198473 7.141689 4.615560 4.926873 8.477409 5.977307 2.406482 0.000000 6.056874 5.613915 2.859753 6.833562 7.060227 4.788191 2.432804 2.184397 0.000000 3.117072 1.945337 5.632601 10.238700 2.826982 2.853891 5.025178 6.656431 4.886298 0.000000 8.125378 7.453926 4.003209 5.493238 8.924571 6.348281 3.553326 1.401467 2.211340 7.007877 0.000000 6.901401 6.625770 2.838657 6.616536 8.155279 5.715590 3.579523 2.208839 1.424986 6.073288 1.321852 0.000000 9.552786 8.155956 6.022073 3.808180 9.378380 6.871919 3.063390 1.464250 3.620723 7.780653 2.504469 3.598443 0.000000 4.638275 4.712262 2.441113 8.097714 6.162382 4.259188 3.095332 3.578785 1.418785 3.738924 3.557068 2.482245 4.981010 0.000000 2.808175 2.870041 4.224697 9.750341 4.111167 3.274272 4.415166 5.733320 3.758661 1.409485 5.918547 4.876806 6.992613 2.466928 0.000000 10.263906 8.294448 7.004731 2.430115 9.486472 6.835554 3.971720 2.497285 4.457003 8.279458 3.192980 4.298019 1.546500 5.773409 7.618118 0.000000 4.120589 3.423250 3.715133 8.382294 4.798308 3.111292 3.128685 4.326818 2.448470 2.438377 4.594276 3.672718 5.576882 1.410014 1.422365 6.208804 0.000000 4.175154 1.965973 6.849647 10.899703 2.919626 2.898604 7.053582 7.999670 6.275741 3.135846 7.977164 6.987120 9.156008 5.271293 3.580639 9.229067 4.309511 0.000000 7.015094 5.991314 4.128205 5.878164 7.277795 4.979065 1.254543 1.411157 1.425189 5.340247 2.336092 2.354464 2.559370 2.544852 4.467602 3.517309 3.070681 6.998694 0.000000 4.087268 5.416235 1.396259 9.279350 6.849691 5.277769 4.356093 4.588702 2.472864 4.238061 4.263364 3.024713 6.029707 1.418451 2.829542 6.915309 2.434561 5.609376 3.741743 0.000000 1.823012 3.940648 3.675643 10.716799 5.120371 4.519587 5.369092 6.378633 4.234303 2.497334 6.320983 5.123468 7.744345 2.815561 1.426659 8.481228 2.438376 4.062094 5.219715 2.409764 0.000000 2.783861 5.120881 2.399632 10.529614 6.427185 5.404987 5.359944 5.922578 3.763141 3.779139 5.646395 4.387631 7.350165 2.464877 2.476583 8.199186 2.836433 5.102216 4.948644 1.403605 1.402530 0.000000 11.695637 9.568812 8.417749 1.461977 10.649424 8.080460 5.081449 3.839488 5.903382 9.588150 4.577155 5.758743 2.533501 7.221957 9.007800 1.529585 7.604777 10.605882 4.838800 8.368800 9.919148 9.657253 0.000000 5.670299 2.852019 7.914831 10.858333 3.510106 3.278789 7.827907 8.577715 7.090071 4.467180 8.520152 7.651981 9.625109 6.294632 4.924051 9.453943 5.396379 1.524161 7.729513 6.755855 5.490703 6.413716 10.769096 0.000000 9.555099 8.074669 6.399965 4.157185 9.166454 6.848901 2.642312 2.061110 3.927426 7.607827 3.358989 4.257653 1.105319 5.153575 6.940717 2.200577 5.564619 9.277995 2.613452 6.271671 7.787135 7.515075 2.817767 9.815109 0.000000 10.200098 9.131582 6.228880 4.122777 10.390494 7.890989 3.912179 2.092928 4.205611 8.650534 2.724282 3.936096 1.104927 5.594387 7.764745 2.198419 6.365840 10.057665 3.319661 6.468152 8.383094 7.834717 2.781932 10.560880 1.793459 0.000000 10.374638 8.530619 6.873829 2.657617 9.822839 7.064079 4.627979 2.745098 4.546059 8.592369 2.923475 4.059933 2.180696 5.875025 7.838328 1.104732 6.445979 9.243611 3.917067 6.903548 8.592636 8.210151 2.163415 9.393968 3.105503 2.549028 0.000000 9.801727 7.451192 7.079222 2.669543 8.575335 5.941743 3.656605 2.757791 4.345120 7.600808 3.563747 4.424540 2.184534 5.515292 7.083510 1.104840 5.716765 8.456337 3.386216 6.775773 8.072467 7.963608 2.162439 8.614485 2.529638 3.107160 1.786017 0.000000 4.974483 3.234086 4.610144 7.694096 4.499036 2.558643 2.595819 4.100905 2.686390 2.636675 4.629636 3.966025 5.163932 2.177803 2.166709 5.656189 1.092451 4.487078 2.820068 3.431507 3.425448 3.928318 6.976515 5.387697 5.044907 6.073601 6.013401 5.032293 0.000000 3.731939 2.463955 5.867159 10.542333 3.755306 3.069093 6.622258 7.350195 5.521436 3.112142 7.190831 6.124526 8.592643 4.488533 3.096423 8.742778 3.743269 1.101914 6.405943 4.694431 3.372699 4.222626 10.181256 2.217732 8.799017 9.426916 8.683518 8.066592 4.122699 0.000000 3.788162 2.453752 7.311672 11.918117 2.932572 3.757136 7.751417 8.843913 7.015058 3.271707 8.837280 7.787111 10.031452 5.880318 3.884293 10.194648 4.886000 1.101552 7.764751 6.053751 4.157488 5.312221 11.572726 2.224538 10.099549 10.918482 10.244059 9.432806 5.156113 1.821815 0.000000 2.621421 2.435753 6.158650 11.271599 2.876884 3.694165 5.956307 7.615680 5.772673 1.034692 7.928049 6.933525 8.761426 4.532139 2.076512 9.301956 3.340329 3.291045 6.286452 4.788283 2.660540 4.049195 10.609135 4.707991 8.568543 9.604710 9.610295 8.633160 3.649168 3.389062 3.070382 0.000000 2.934655 6.023623 2.616227 11.427594 7.271492 6.415922 6.337897 6.743764 4.635844 4.678477 6.336311 5.063392 8.179552 3.447918 3.473037 9.075395 3.928680 5.783568 5.868032 2.164503 2.186454 1.092533 10.533029 7.096554 8.386903 8.568100 9.026163 8.910867 5.020407 4.878866 5.870876 4.779062 0.000000 11.805399 9.574266 8.802632 2.073000 10.532259 8.125354 4.936323 4.193232 6.196857 9.541522 5.177885 6.284394 2.835679 7.446324 9.068031 2.200019 7.694590 10.786736 4.966349 8.654434 10.059857 9.894614 1.106272 10.999948 2.671268 3.184228 3.101107 2.520280 6.979322 10.436934 11.712069 10.546020 10.808782 0.000000 12.289147 10.451685 8.628733 2.072244 11.588583 8.995323 5.695910 4.176846 6.336205 10.359001 4.748160 6.025277 2.820689 7.715991 9.675271 2.199887 8.255941 11.428172 5.340661 8.750808 10.484470 10.092133 1.106665 11.637157 3.214977 2.615180 2.530662 3.101011 7.725297 10.931690 12.388164 11.369790 10.899933 1.813428 0.000000 5.949128 3.846124 8.213709 11.540195 4.493958 4.293241 8.660540 9.223384 7.677272 5.274211 9.016230 8.093984 10.321868 6.859641 5.587971 10.136643 6.109651 2.152255 8.446831 7.149962 5.923032 6.734826 11.483724 1.106425 10.595629 11.209005 9.975634 9.349434 6.231416 2.574007 2.600657 5.423334 7.286054 11.791656 12.309652 0.000000 6.249106 3.053166 8.852291 11.334386 3.177524 3.617752 8.366076 9.300198 7.890929 4.829358 9.360841 8.547621 10.269397 7.101228 5.541505 10.052082 6.069776 2.185863 8.404048 7.635441 6.210811 7.255100 11.295628 1.103125 10.377044 11.251172 10.067266 9.144708 5.938701 3.130301 2.554553 4.975169 7.959624 11.449096 12.217525 1.788162 0.000000 6.210621 3.026329 7.711375 9.869938 3.905614 2.863722 7.312025 7.888106 6.595966 4.695918 7.830030 7.073644 8.860741 5.996199 5.005896 8.569270 5.180726 2.181612 7.156473 6.613370 5.710635 6.503042 9.855537 1.103020 9.101179 9.804705 8.474567 7.717323 5.046144 2.556239 3.130434 5.151837 7.266634 10.125466 10.731134 1.788840 1.795119 0.000000 C12H14ClF2N5O3S 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 0 367.6749063999998 AuxInfo=1/0/N:24,18,16,23,13,22,17,21,20,15,14,19,1,4,3,10,11,12,8,9,7,5,6,2/E:(22,23)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.2,18.2,21.1,22.1,23.1/rA:38ClSFFO1O1O1NNNN2N2CC3C3CC3CC3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s2;s2;;;;s2;s8;s9s11;s8;s9;s10;s13;s14s15;s2;s7s8s9;s3s14;s1s15;s20s21;s4s16;s18;s13;s13;s16;s16;s17;s18;s18;s10;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2691736 0.0973717 0.0785791 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 82354 LenC2= 12694 LenP2D= 38369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 3.29D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 265 266 266 266 267 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -2020.39820883246 -2019.09848357309 1.299725259374 -2020.27407656747 -1.175592994377 -2020.73565584389 -0.461579276423 -2021.05678624229 -0.321130398397 -2021.06662192401 -0.009835681718 -2021.14947968802 -0.082857764010 -2021.15701078686 -0.007531098845 -2021.15930968616 -0.002298899299 -2021.15985098535 -0.000541299186 -2021.15989265090 -0.000041665556 -2021.15990106027 -0.000008409368 -2021.15991987139 -0.000018811121 -2021.15991763609 0.000002235296 -2021.15992031802 -0.000002681923 -2021.15992036564 -0.000000047623 -2021.15992049613 -0.000000130492 -2021.15992050617 -0.000000010041 -2021.15992050672 -0.000000000550 -2021.15992050681 -0.000000000083 -2021.15992050689 -0.000000000078 -2021.15992050684 0.000000000044 -2021.15992051 22 2.013706864128e+03 -9.508248384092e+03 3.100223479062e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769571. IVT= 264466 IEndB= 264466 NGot= 939524096 MDV= 120328946 LenX= 120328946 LenY= 120247849 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. MDV= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830516663. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 6.60D+02 1.66D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 4.32D+02 3.47D+00. 114 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 1.39D+00 1.70D-01. 114 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 8.71D-04 2.18D-03. 102 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 2.83D-07 3.52D-05. 23 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 3.91D-11 4.46D-07. 3 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 5.29D-15 6.87D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 584 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.156 15.809 232.124 -4.314 -14.643 159.090 571.738 35.872 480.963 -47.446 -85.535 340.112 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3804.300S 2017-10-15T17:42:36.000+02:00 -100.74644 -88.30949 -24.30692 -24.24986 -18.78637 -18.78604 -18.77321 -14.11532 -14.10731 -14.10564 -14.10495 -14.05657 -10.06365 -10.03218 -10.00882 -10.00257 -9.99579 -9.98586 -9.97974 -9.97657 -9.96084 -9.95174 -9.92876 -9.92624 -9.22525 -7.90109 -7.05092 -7.03723 -7.03710 -5.92120 -5.91915 -5.91801 -1.13939 -1.08138 -1.06824 -0.99249 -0.98178 -0.92328 -0.90233 -0.88618 -0.86053 -0.82971 -0.80148 -0.75471 -0.75294 -0.73019 -0.71010 -0.68007 -0.65296 -0.64840 -0.61742 -0.59273 -0.58914 -0.57865 -0.56796 -0.54320 -0.51196 -0.49983 -0.48906 -0.47845 -0.47698 -0.46475 -0.46060 -0.45497 -0.44375 -0.43389 -0.43246 -0.42606 -0.41750 -0.41086 -0.40522 -0.40054 -0.39828 -0.39620 -0.39094 -0.38085 -0.37421 -0.36972 -0.36046 -0.35427 -0.35075 -0.34029 -0.33695 -0.32625 -0.31674 -0.31222 -0.30691 -0.29533 -0.28930 -0.28886 -0.27812 -0.26515 -0.26169 -0.25847 -0.25709 -0.24531 -0.23503 -0.22479 -0.13026 -0.10312 -0.08015 -0.07308 -0.05957 -0.05167 -0.02989 -0.02720 0.00457 0.01000 0.01872 0.03462 0.04758 0.06028 0.06926 0.07712 0.07908 0.08258 0.09728 0.10369 0.11235 0.11858 0.12186 0.12388 0.13136 0.13646 0.14827 0.15130 0.15782 0.16079 0.16506 0.17062 0.17522 0.18115 0.18573 0.20073 0.20483 0.21140 0.21928 0.22036 0.23225 0.23439 0.23998 0.24144 0.25061 0.25129 0.26227 0.26746 0.26927 0.27958 0.28770 0.29392 0.30761 0.31459 0.32773 0.32978 0.33418 0.33693 0.34288 0.34669 0.35871 0.36194 0.36487 0.36954 0.37725 0.38038 0.38940 0.39692 0.40410 0.40764 0.41441 0.41809 0.43961 0.45030 0.46180 0.47490 0.48154 0.48608 0.49134 0.49897 0.51974 0.52568 0.54712 0.55528 0.56464 0.57124 0.57606 0.58728 0.59206 0.60989 0.62641 0.64152 0.65486 0.66545 0.68345 0.68929 0.69819 0.70308 0.71609 0.72510 0.74460 0.75403 0.76560 0.77922 0.78594 0.79609 0.81138 0.81356 0.82928 0.84251 0.85662 0.86720 0.87079 0.88536 0.90061 0.90275 0.91536 0.91866 0.94107 0.94989 0.95717 0.96386 0.96955 0.98184 0.98633 1.00059 1.01489 1.03013 1.03431 1.04118 1.05099 1.06700 1.08410 1.08881 1.09802 1.11162 1.13830 1.14623 1.16831 1.18140 1.22327 1.23811 1.27437 1.29013 1.32424 1.36778 1.38527 1.41370 1.43796 1.44701 1.53601 1.64734 1.85222 1.92504 5.06405 5.08079 5.12762 5.84415 5.87240 5.88335 7.28388 8.78673 22.21352 22.35486 22.43431 22.46117 22.47927 22.53524 22.54410 22.58986 22.60541 22.61362 22.64961 22.73740 31.27033 31.41548 31.44739 31.47350 31.48629 41.40069 41.42047 41.51706 52.94669 52.96607 191.50685 217.69009 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 Cl S F F O O O N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.028084 0.995063 -0.161104 -0.233726 -0.523197 -0.526507 -0.224009 -0.197110 -0.346450 -0.554969 -0.016164 0.005289 -0.347940 0.385717 0.549058 -0.387851 -0.411520 -0.517108 0.272760 0.177937 -0.332679 -0.351474 -0.193641 -0.619847 0.246615 0.241890 0.246207 0.239586 0.333084 0.268698 0.269770 0.302792 0.289529 0.201985 0.196424 0.236887 0.253216 0.260873 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 Cl S F F O O O N N N N N C C C C C C C C C C C C -0.028084 0.995063 -0.161104 -0.233726 -0.523197 -0.526507 -0.224009 -0.197110 -0.346450 -0.252177 -0.016164 0.005289 0.140566 0.385717 0.549058 0.097941 -0.078437 0.021360 0.272760 0.177937 -0.332679 -0.061944 0.204768 0.131128 0.00000 8.83885108e-01 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