Gaussian 09 GINC-KIMIK2035 CBGUSER 000242392 EM64L-G09RevD.01 17-Jan-2018 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 301.0672999999998 0 1 AuxInfo=1/0/N:10,17,18,9,11,12,13,20,15,16,14,19,1,2,6,8,7,4,5,3/E:(2,3)(6,7)(13,14)/CRV:8.3,9.3,10.3,11.3,12.3,16.2,17.2,20.1/rA:37ClClO1NNNN2N2CCCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s9;s5s10;s4;s4;s5s6;s5s7;s7s14;s1s12;s2s13;s3s8s16;s6s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s17;s17;s18;s18;s6;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20456.inp" -scrdir="/scratch/" chk=000242392.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 000242392 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 35 35 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 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 3 3 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 16 17 17 18 18 20 17 18 19 9 12 13 11 14 15 14 20 36 15 16 19 20 10 21 22 11 23 24 25 26 17 27 28 18 29 30 16 31 19 32 33 34 35 37 1.791 1.7931 1.2008 1.5012 1.4995 1.4979 1.4717 1.3965 1.4363 1.3949 1.4332 1.0137 1.3381 1.3951 1.4607 1.2945 1.5357 1.1139 1.113 1.5377 1.1113 1.1092 1.1136 1.1182 1.5307 1.1135 1.1129 1.5312 1.117 1.112 1.4212 1.0784 1.4719 1.105 1.1064 1.1063 1.1078 1.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 12 11 11 14 14 14 20 15 19 4 4 4 10 10 21 9 9 9 11 11 23 5 5 5 10 10 25 4 4 4 17 17 27 4 4 4 18 18 29 5 5 6 5 5 7 7 7 14 1 1 1 12 12 32 2 2 2 13 13 34 3 3 8 6 6 8 4 4 4 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 12 13 13 14 15 15 20 36 36 16 20 10 21 22 21 22 22 11 23 24 23 24 24 10 25 26 25 26 26 17 27 28 27 28 28 18 29 30 29 30 30 6 16 16 7 31 31 14 19 19 12 32 33 32 33 33 13 34 35 34 35 35 8 16 16 8 37 37 111.0181 112.144 111.8373 126.5587 127.8247 105.4453 115.1105 121.689 123.1971 106.6879 124.9201 110.9207 107.9454 112.7561 109.5059 109.2787 106.2855 111.6744 110.0935 109.4153 110.3082 110.1639 104.972 111.0923 109.0021 109.3399 110.6539 110.3164 106.3081 107.2733 110.7993 113.4616 109.4357 110.4765 105.3807 107.725 109.0127 113.8722 110.4595 110.4172 105.3465 130.3699 106.9183 122.711 111.4449 121.8364 126.712 109.4912 129.5092 120.9996 107.9886 107.8819 108.0984 112.631 111.9514 108.1214 108.7722 107.545 107.9869 112.4138 112.2467 107.6825 119.2555 128.5985 112.146 124.1119 113.8724 122.0151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 13 13 13 9 9 9 13 13 13 9 9 9 12 12 12 14 14 14 15 15 15 11 11 15 15 11 11 14 14 20 20 36 36 14 14 36 36 16 16 15 15 20 20 19 19 4 4 4 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 6 6 7 7 14 14 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 15 15 15 15 14 14 14 14 20 20 20 20 15 15 16 16 19 19 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 19 19 19 19 10 21 22 10 21 22 17 27 28 17 27 28 18 29 30 18 29 30 10 25 26 10 25 26 6 16 6 16 7 31 7 31 5 16 5 16 8 37 8 37 5 31 14 19 3 16 6 37 11 23 24 11 23 24 11 23 24 5 25 26 5 25 26 5 25 26 1 32 33 1 32 33 1 32 33 2 34 35 2 34 35 2 34 35 7 19 7 19 3 8 3 8 165.5326 45.5619 -71.5349 -68.5526 171.4767 54.3799 -91.5313 149.0707 30.7665 142.3835 22.9855 -95.3187 154.505 34.6192 -82.6783 -80.0278 160.0863 42.7889 -74.2094 163.6047 47.7804 100.3281 -21.8578 -137.6821 -3.7913 176.5483 -179.3171 1.0225 -176.5976 4.2853 -1.1476 179.7353 -179.4061 0.2078 -0.0558 179.5581 -0.1269 -179.8626 -179.4662 0.7981 0.7691 179.8334 -0.0957 179.9306 179.8255 -0.2555 0.1696 179.8846 -61.1872 61.7057 176.579 57.8486 -179.2585 -64.3852 173.8936 -63.2136 51.6598 165.2552 -73.5232 43.8355 42.4848 163.7064 -78.935 -72.9417 48.2799 165.6385 -178.7942 62.1845 -59.9118 -58.5252 -177.5465 60.3572 57.0687 -61.9526 175.9511 -154.4114 86.6025 -34.9782 -35.4457 -154.4318 83.9874 80.6762 -38.3099 -159.8906 -0.6142 179.3622 179.6933 -0.3303 0.2045 -179.7051 -179.7666 0.3238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 222 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 37 37 37 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= 13203 NPrTT= 65449 LenC2= 11315 LenP2D= 35360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.76D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00305 0.00356 0.00364 0.00463 0.00474 0.00835 0.00880 0.01138 0.01170 0.01285 0.01561 0.01571 0.01660 0.01715 0.01845 0.02048 0.02371 0.03004 0.03763 0.04188 0.04308 0.04597 0.04743 0.04834 0.05276 0.05329 0.05408 0.05463 0.05556 0.05635 0.05660 0.05745 0.06969 0.08465 0.08872 0.08916 0.09359 0.09610 0.12357 0.12486 0.12522 0.12939 0.14065 0.15065 0.15483 0.15912 0.16001 0.16012 0.16024 0.16175 0.19670 0.20388 0.20515 0.21018 0.21960 0.22103 0.22297 0.22539 0.23271 0.23991 0.24332 0.24793 0.24923 0.25039 0.25138 0.25802 0.27049 0.28792 0.29005 0.29360 0.29365 0.31655 0.31934 0.32061 0.32138 0.32199 0.32248 0.32273 0.32318 0.32428 0.32469 0.32687 0.32736 0.32955 0.32979 0.33105 0.33191 0.33321 0.34073 0.34259 0.35491 0.36125 0.36252 0.36698 0.39402 0.40061 0.43093 0.45239 0.45554 0.45993 0.55174 0.61188 0.65630 0.93025 RFO step: Lambda=-4.65877944D-07. 1 2 3 0.00252877 0.00000295 0.00000000 0.00000185 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 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 3.57526 3.60293 2.37431 2.81163 2.80123 2.78850 2.78341 2.62946 2.67676 2.61911 2.66271 1.93884 2.52678 2.66206 2.76291 2.47941 2.91869 2.09179 2.11052 2.92407 2.09139 2.09062 2.08783 2.08726 2.90398 2.08906 2.09883 2.91230 2.08336 2.10074 2.66951 2.05645 2.78197 2.07933 2.07828 2.07873 2.07805 2.07314 1.98879 2.03706 2.02153 2.23712 2.20707 1.83540 2.01650 2.18894 2.07742 1.83678 2.12821 1.99721 1.86538 1.94606 1.90112 1.89053 1.85806 1.97870 1.93462 1.88481 1.90790 1.90967 1.84297 1.96160 1.88193 1.91235 1.92364 1.92429 1.85663 1.91904 1.91995 1.94792 1.90296 1.91014 1.86263 1.91750 1.90219 1.97205 1.89264 1.91931 1.85771 2.27465 1.87293 2.13555 1.97001 2.11838 2.19471 1.90964 2.26293 2.11061 1.91120 1.84449 1.85113 1.96341 1.95785 1.92874 1.91879 1.82976 1.84108 1.99474 1.93948 1.93056 2.10280 2.20156 1.97882 2.19665 1.99247 2.09407 2.86880 0.76268 -1.26123 -0.98462 -3.09074 1.16854 -1.65788 2.52934 0.46525 2.18897 0.09301 -1.97108 2.42492 0.35347 -1.70784 -1.44179 2.76995 0.70865 -1.42826 2.73131 0.71751 1.60858 -0.51502 -2.52882 -0.09299 3.05969 3.13584 0.00534 -3.06336 0.09096 -0.00703 -3.13588 -3.13005 -0.00099 -0.01609 3.11297 -0.00499 3.13656 -3.12083 0.02072 0.00557 3.13376 -0.00196 3.14110 -3.13924 0.00047 0.00521 -3.13634 -0.92930 1.22398 -3.04824 1.15690 -2.97300 -0.96203 -3.11205 -0.95877 1.05220 3.06218 -1.12134 0.92313 0.89430 2.99397 -1.24475 -1.11608 0.98358 3.02805 3.09515 1.04969 -1.13774 -1.08180 -3.12726 0.96850 0.94962 -1.09583 2.99992 -2.71079 1.52069 -0.67923 -0.63348 -2.68518 1.39809 1.39129 -0.66041 -2.86033 -0.00228 3.13799 -3.13387 0.00641 -0.00957 3.13402 3.13363 -0.00596 0.00001 -0.00008 -0.00019 0.00002 0.00006 0.00006 -0.00007 -0.00002 0.00002 -0.00001 0.00003 0.00004 0.00000 -0.00001 -0.00005 0.00006 0.00008 0.00001 -0.00003 0.00001 0.00001 0.00002 0.00001 -0.00004 -0.00001 0.00005 -0.00007 0.00006 0.00003 -0.00002 0.00003 -0.00001 -0.00004 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00003 -0.00003 0.00000 0.00004 -0.00003 -0.00001 -0.00003 -0.00002 0.00004 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00004 0.00002 0.00004 -0.00004 0.00000 -0.00002 0.00004 -0.00002 -0.00001 0.00001 -0.00001 -0.00004 0.00002 0.00001 0.00003 0.00000 -0.00002 0.00009 -0.00002 -0.00004 0.00000 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00004 -0.00001 0.00002 0.00004 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00001 0.00004 0.00001 -0.00001 0.00001 -0.00002 0.00005 0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00005 -0.00002 0.00007 0.00002 -0.00001 0.00003 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00003 -0.00001 0.00001 -0.00007 -0.00002 -0.00004 0.00000 0.00007 0.00003 0.00002 -0.00003 -0.00001 -0.00006 0.00003 0.00004 0.00008 0.00015 0.00001 -0.00007 -0.00002 -0.00003 -0.00001 -0.00004 -0.00001 -0.00002 0.00007 -0.00003 -0.00008 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00004 0.00006 -0.00003 -0.00001 0.00002 -0.00006 0.00004 0.00011 0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00009 -0.00038 -0.00015 -0.00009 0.00011 0.00001 0.00003 -0.00015 0.00011 0.00001 0.00004 -0.00016 0.00001 0.00000 0.00005 0.00004 0.00008 -0.00003 -0.00006 0.00000 -0.00003 0.00007 0.00006 0.00008 -0.00014 0.00000 0.00006 -0.00005 0.00005 0.00006 -0.00011 0.00002 -0.00007 0.00003 0.00007 0.00001 -0.00006 -0.00012 0.00008 0.00004 0.00005 -0.00004 0.00003 0.00001 -0.00003 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-0.00018 -0.00001 0.00006 -0.00014 -0.00013 0.00007 0.00008 0.00005 0.00011 0.00008 0.00001 0.00003 -0.00011 0.00006 0.00030 0.00005 -0.00010 0.00005 -0.00002 0.00004 0.00007 -0.00006 -0.00003 0.00020 -0.00028 0.00018 0.00009 -0.00002 0.00014 -0.00009 -0.00029 -0.00006 0.00003 -0.00003 -0.00003 0.00004 0.00029 0.00039 0.00017 0.00015 -0.00019 -0.00005 -0.00012 0.00003 0.00007 0.00000 -0.00001 0.00000 0.00004 0.00002 0.00001 0.00002 -0.00009 -0.00010 -0.00011 0.00025 0.00016 -0.00009 -0.00014 -0.00007 0.00051 -0.00016 0.00000 -0.00018 -0.00010 -0.00026 0.00046 -0.00025 0.00044 -0.00010 -0.00027 0.00021 0.00003 0.00009 -0.00004 -0.00011 -0.00021 -0.00002 0.00001 0.00001 0.00005 0.00009 -0.00014 -0.00002 -0.00002 0.00003 -0.00006 0.00031 0.00001 -0.00013 0.00001 -0.00012 -0.00009 -0.00010 0.00022 0.00003 -0.00007 0.00002 -0.00015 0.00009 0.00006 0.00002 -0.00002 0.00000 0.00052 0.00048 0.00055 0.00167 0.00163 0.00170 -0.00448 -0.00515 -0.00495 -0.00571 -0.00638 -0.00619 0.00263 0.00253 0.00271 0.00386 0.00375 0.00393 -0.00198 -0.00230 -0.00237 -0.00322 -0.00353 -0.00361 -0.00055 0.00018 0.00049 0.00122 0.00082 0.00041 -0.00017 -0.00059 0.00097 0.00014 0.00052 -0.00031 -0.00003 -0.00046 0.00039 -0.00004 -0.00095 -0.00051 0.00171 0.00052 -0.00042 0.00011 -0.00010 0.00036 0.00061 0.00068 0.00060 0.00067 0.00073 0.00066 0.00057 0.00064 0.00056 -0.00011 0.00050 0.00027 -0.00003 0.00058 0.00035 0.00009 0.00070 0.00047 0.00065 0.00037 0.00063 0.00133 0.00105 0.00131 0.00119 0.00092 0.00118 -0.00019 -0.00002 -0.00001 -0.00004 0.00013 0.00013 -0.00037 -0.00020 -0.00020 -0.00186 -0.00079 -0.00120 -0.00013 0.00187 0.00131 0.00056 0.00000 -0.00012 -0.00045 -0.00014 0.00003 0.00014 0.00001 -0.00012 0.00000 0.00006 0.00002 0.00010 0.00004 0.00001 0.00001 -0.00004 0.00004 0.00022 0.00002 -0.00008 0.00005 -0.00001 0.00003 0.00003 -0.00005 -0.00002 0.00015 -0.00022 0.00015 0.00008 0.00000 0.00008 -0.00005 -0.00018 -0.00004 0.00002 -0.00002 -0.00001 0.00002 0.00019 0.00002 0.00002 0.00006 -0.00008 -0.00004 -0.00008 -0.00012 0.00018 0.00001 0.00004 -0.00016 0.00005 0.00001 0.00006 0.00006 -0.00001 -0.00013 -0.00017 0.00025 0.00014 -0.00001 -0.00007 0.00001 0.00038 -0.00016 0.00006 -0.00023 -0.00005 -0.00020 0.00035 -0.00022 0.00037 -0.00007 -0.00020 0.00023 -0.00002 -0.00004 0.00005 -0.00007 -0.00015 -0.00006 0.00003 0.00002 0.00002 0.00007 -0.00008 -0.00004 0.00000 0.00004 -0.00001 0.00028 0.00003 -0.00012 -0.00002 -0.00014 -0.00003 -0.00002 0.00026 -0.00007 -0.00002 -0.00010 -0.00007 0.00007 0.00000 -0.00001 -0.00002 0.00003 0.00009 0.00008 0.00006 0.00039 0.00039 0.00036 -0.00192 -0.00247 -0.00231 -0.00222 -0.00277 -0.00261 0.00298 0.00280 0.00303 0.00336 0.00318 0.00341 -0.00059 -0.00093 -0.00099 -0.00142 -0.00175 -0.00181 -0.00008 0.00094 0.00061 0.00163 0.00062 -0.00018 -0.00004 -0.00084 0.00155 0.00040 0.00092 -0.00022 -0.00032 -0.00065 0.00026 -0.00006 -0.00155 -0.00071 0.00255 0.00062 -0.00043 0.00058 -0.00019 0.00015 0.00001 -0.00004 -0.00007 0.00001 -0.00003 -0.00007 0.00006 0.00001 -0.00002 -0.00088 -0.00036 -0.00053 -0.00067 -0.00015 -0.00032 -0.00066 -0.00013 -0.00030 0.00090 0.00063 0.00092 0.00143 0.00116 0.00145 0.00136 0.00109 0.00138 -0.00047 -0.00038 -0.00018 -0.00034 -0.00025 -0.00004 -0.00054 -0.00044 -0.00024 -0.00264 -0.00091 -0.00173 0.00001 0.00271 0.00164 0.00059 -0.00049 3.57513 3.60248 2.37417 2.81166 2.80137 2.78851 2.78329 2.62945 2.67682 2.61913 2.66282 1.93887 2.52679 2.66207 2.76287 2.47945 2.91891 2.09182 2.11044 2.92411 2.09139 2.09065 2.08786 2.08721 2.90397 2.08921 2.09861 2.91246 2.08343 2.10074 2.66959 2.05640 2.78179 2.07928 2.07831 2.07871 2.07804 2.07316 1.98898 2.03708 2.02155 2.23719 2.20699 1.83536 2.01642 2.18883 2.07760 1.83679 2.12824 1.99705 1.86544 1.94608 1.90117 1.89058 1.85805 1.97857 1.93445 1.88506 1.90804 1.90966 1.84289 1.96162 1.88230 1.91219 1.92370 1.92407 1.85658 1.91883 1.92030 1.94770 1.90332 1.91006 1.86243 1.91773 1.90217 1.97201 1.89269 1.91923 1.85756 2.27459 1.87296 2.13557 1.97004 2.11845 2.19463 1.90960 2.26293 2.11065 1.91119 1.84478 1.85116 1.96329 1.95783 1.92860 1.91877 1.82973 1.84134 1.99467 1.93946 1.93047 2.10273 2.20163 1.97882 2.19664 1.99244 2.09411 2.86889 0.76276 -1.26117 -0.98423 -3.09036 1.16890 -1.65981 2.52687 0.46294 2.18674 0.09023 -1.97369 2.42790 0.35627 -1.70481 -1.43843 2.77313 0.71205 -1.42886 2.73038 0.71653 1.60717 -0.51678 -2.53063 -0.09307 3.06063 3.13645 0.00696 -3.06274 0.09079 -0.00707 -3.13672 -3.12850 -0.00059 -0.01516 3.11275 -0.00531 3.13591 -3.12057 0.02066 0.00402 3.13306 0.00060 -3.14146 -3.13967 0.00105 0.00501 -3.13619 -0.92930 1.22394 -3.04831 1.15692 -2.97303 -0.96209 -3.11200 -0.95876 1.05218 3.06130 -1.12170 0.92260 0.89363 2.99382 -1.24506 -1.11674 0.98345 3.02775 3.09604 1.05032 -1.13682 -1.08037 -3.12610 0.96995 0.95098 -1.09475 3.00130 -2.71127 1.52031 -0.67940 -0.63382 -2.68542 1.39805 1.39076 -0.66085 -2.86057 -0.00493 3.13709 -3.13559 0.00642 -0.00686 3.13566 3.13422 -0.00644 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000194 0.000030 0.009738 0.002529 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.041428e-06 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 16 17 17 18 18 20 17 18 19 9 12 13 11 14 15 14 20 36 15 16 19 20 10 21 22 11 23 24 25 26 17 27 28 18 29 30 16 31 19 32 33 34 35 37 1.8919 1.9066 1.2564 1.4879 1.4823 1.4756 1.4729 1.3914 1.4165 1.386 1.409 1.026 1.3371 1.4087 1.4621 1.312 1.5445 1.1069 1.1168 1.5473 1.1067 1.1063 1.1048 1.1045 1.5367 1.1055 1.1107 1.5411 1.1025 1.1117 1.4126 1.0882 1.4722 1.1003 1.0998 1.1 1.0997 1.0971 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0 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 9 9 12 11 11 14 14 14 20 15 19 4 4 4 10 10 21 9 9 9 11 11 23 5 5 5 10 10 25 4 4 4 17 17 27 4 4 4 18 18 29 5 5 6 5 5 7 7 7 14 1 1 1 12 12 32 2 2 2 13 13 34 3 3 8 6 6 8 4 4 4 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 12 13 13 14 15 15 20 36 36 16 20 10 21 22 21 22 22 11 23 24 23 24 24 10 25 26 25 26 26 17 27 28 27 28 28 18 29 30 29 30 30 6 16 16 7 31 31 14 19 19 12 32 33 32 33 33 13 34 35 34 35 35 8 16 16 8 37 37 113.9491 116.7151 115.8254 128.1777 126.4558 105.1606 115.5371 125.4172 119.0273 105.2395 121.9372 114.4315 106.8787 111.5013 108.9259 108.3192 106.4593 113.3712 110.8455 107.9915 109.3145 109.4162 105.5942 112.3916 107.8265 109.5693 110.2163 110.2538 106.3773 109.9528 110.0052 111.6076 109.0313 109.4428 106.7208 109.8648 108.9873 112.9899 108.4402 109.9682 106.4388 130.328 107.3107 122.3582 112.8734 121.3743 125.7477 109.4143 129.6565 120.9291 109.504 105.6815 106.0618 112.4952 112.1764 110.5087 109.9388 104.8373 105.4859 114.2903 111.1238 110.6131 120.4817 126.1401 113.3781 125.8586 114.1599 119.9815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 13 13 13 9 9 9 13 13 13 9 9 9 12 12 12 14 14 14 15 15 15 11 11 15 15 11 11 14 14 20 20 36 36 14 14 36 36 16 16 15 15 20 20 19 19 4 4 4 21 21 21 22 22 22 9 9 9 23 23 23 24 24 24 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 6 6 7 7 14 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 14 14 14 14 15 15 15 15 14 14 14 14 20 20 20 20 15 15 16 16 19 19 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 19 19 19 10 21 22 10 21 22 17 27 28 17 27 28 18 29 30 18 29 30 10 25 26 10 25 26 6 16 6 16 7 31 7 31 5 16 5 16 8 37 8 37 5 31 14 19 3 16 6 37 11 23 24 11 23 24 11 23 24 5 25 26 5 25 26 5 25 26 1 32 33 1 32 33 1 32 33 2 34 35 2 34 35 2 34 35 7 19 7 19 3 8 3 164.3699 43.6981 -72.263 -56.4148 -177.0865 66.9523 -94.9897 144.9206 26.657 125.4186 5.3288 -112.9347 138.9376 20.2525 -97.8518 -82.6082 158.7067 40.6024 -81.8335 156.4927 41.1105 92.1651 -29.5087 -144.8909 -5.3281 175.3074 179.6702 0.3057 -175.5178 5.2119 -0.4026 -179.6729 -179.3387 -0.057 -0.9218 178.3599 -0.2861 179.7118 -178.8105 1.1873 0.3191 179.5515 -0.1121 -180.0282 -179.8653 0.027 0.2984 -179.6993 -53.2452 70.1287 -174.6511 66.2857 -170.3404 -55.1202 -178.3076 -54.9337 60.2865 175.4499 -64.2482 52.8913 51.2398 171.5416 -71.3188 -63.9468 56.3551 173.4946 177.3389 60.1428 -65.1877 -61.9826 -179.1786 55.4909 54.4095 -62.7866 171.8829 -155.3171 87.1292 -38.9169 -36.2956 -153.8493 80.1046 79.7151 -37.8385 -163.8846 -0.1308 179.7938 -179.5573 0.3674 -0.5486 179.5664 179.5437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 0 301.0672999999998 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 0.74381 1.22406 0.97371 1.01213 1.08136 0.92194 1.78336 1.80301 1.80223 0.22872 0.22743 0.22753 0.67894 0.92531 0.91490 0.53661 0.96542 0.95644 0.74382 1.22405 0.97390 1.01177 1.08238 0.92675 1.79403 1.79219 1.80223 0.22780 0.22816 0.22747 0.81449 0.78907 0.91568 0.77056 0.73155 0.95066 1.13245 0.85920 0.97689 0.83063 1.08572 1.32830 0.99349 0.18598 0.42175 0.34002 1.15950 0.83079 0.83324 0.78624 0.96354 0.89525 1.12127 0.14060 0.07139 0.34977 1.15924 0.83098 0.83000 0.70393 0.97622 0.96253 1.13356 0.08150 0.07812 0.41751 1.15914 0.83112 0.82595 0.73338 0.99737 0.96256 1.15997 0.17698 0.08695 0.46346 1.15983 0.83024 0.89256 0.76764 1.09659 0.95083 0.85594 0.16194 0.03946 0.27325 1.15974 0.83035 0.88892 0.71313 1.01220 1.07112 0.85392 -0.02244 0.20101 0.29546 1.17435 0.81418 0.73086 0.64130 0.88585 0.85596 0.88012 0.09252 0.13020 0.16284 1.17428 0.81418 0.72473 0.62446 0.87081 0.92314 0.87446 0.07279 0.24641 0.10989 1.17430 0.81426 0.73116 0.65879 0.75658 0.96007 0.92199 0.03998 0.20189 0.12627 1.17437 0.81420 0.73501 0.62458 0.79292 0.92999 0.90111 0.08747 0.14202 0.09906 1.17435 0.81420 0.73223 0.62697 0.94493 0.79756 0.88360 0.23669 0.02434 0.09732 1.17426 0.81416 0.76053 0.22452 0.91933 0.80665 0.86647 -0.01067 -0.07196 0.20664 1.17441 0.81423 0.77769 0.42984 0.80316 0.91777 0.84719 0.11216 0.12559 0.23404 1.17426 0.81402 0.75448 0.42895 0.88794 0.86255 0.87234 0.04384 0.04995 0.24851 1.17439 0.81409 0.73458 0.76297 0.74515 0.95474 0.92448 0.07931 0.24517 0.18936 1.17438 0.81406 0.73235 0.77674 0.87875 0.82298 0.92639 0.23015 0.12927 0.16000 1.17445 0.81401 0.79076 0.24293 0.89489 0.87087 0.76447 0.07594 0.17103 0.16753 1.17450 0.81425 0.78305 0.43651 0.86929 0.90694 0.77257 0.15240 0.12327 0.19679 0.51328 0.27410 0.51314 0.26121 0.51371 0.26161 0.51003 0.24326 0.50922 0.26388 0.50396 0.25110 0.51138 0.25872 0.51082 0.24989 0.51008 0.25482 0.51176 0.24206 0.51465 0.21466 0.51091 0.22783 0.50752 0.22081 0.50973 0.20513 0.50657 0.22617 0.49388 0.16603 0.50748 0.24876 -12.4978 -1.9365 1.8888 12.7872 -200.9842 -132.9399 -130.6231 -7.0764 -4.4939 -2.3894 -46.1351 21.9092 24.2260 -7.0764 -4.4939 -2.3894 -14.4811 -113.4484 54.5260 37.3997 -1.7558 75.3030 70.2885 -19.5997 20.1099 13.9007 -11453.9506 -2534.3031 -620.8257 -520.5713 -393.0923 -166.4317 14.1101 -224.9588 18.5215 -2081.3502 -1636.9352 -536.4017 -20.5633 -60.3768 -66.6268 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 301.0672999999998 AuxInfo=1/0/N:10,17,18,9,11,12,13,20,15,16,14,19,1,2,6,8,7,4,5,3/E:(2,3)(6,7)(13,14)/CRV:8.3,9.3,10.3,11.3,12.3,16.2,17.2,20.1/rA:37ClClO1NNNN2N2CCCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s9;s5s10;s4;s4;s5s6;s5s7;s7s14;s1s12;s2s13;s3s8s16;s6s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s17;s17;s18;s18;s6;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.266437 0.000000 12.365272 7.601031 0.000000 4.151854 4.112091 8.694503 0.000000 7.802424 5.241653 4.692850 4.392871 0.000000 8.668161 3.584463 4.167432 4.900101 2.520552 0.000000 9.989574 7.051033 3.112960 6.657401 2.294923 3.622867 0.000000 11.078639 5.430398 2.362190 7.297726 4.155987 2.423390 3.820789 0.000000 4.926724 5.084930 8.271903 1.487851 3.888279 4.942105 5.982446 7.197436 0.000000 6.256454 4.962753 6.774921 2.549531 2.510012 3.789310 4.494568 5.876410 1.544502 0.000000 6.356199 4.839895 6.128894 3.040261 1.472915 3.202067 3.706132 5.307412 2.583765 1.547349 0.000000 2.807555 5.041365 10.141439 1.482345 5.737776 6.321059 8.002129 8.734649 2.490299 3.863407 4.311373 0.000000 5.177501 2.830928 8.352569 1.475610 4.611799 4.322376 6.808152 6.651977 2.522917 3.073829 3.559953 2.506099 0.000000 8.697715 4.755182 3.687266 5.041537 1.391450 1.385975 2.302810 2.781428 4.749178 3.367372 2.576664 6.468202 4.849840 0.000000 8.748773 6.630774 4.356529 5.588208 1.416481 3.597798 1.337114 4.570608 4.855007 3.449842 2.579794 6.859552 5.953768 2.230127 0.000000 9.976202 6.018719 2.434661 6.383341 2.258638 2.451990 1.408702 2.452144 5.933683 4.452561 3.698986 7.804791 6.235980 1.412643 2.182324 0.000000 1.891945 5.750766 10.476052 2.472558 5.938181 6.799966 8.155831 9.204955 3.330598 4.506147 4.500539 1.536722 3.618668 6.806256 6.947513 8.092336 0.000000 5.382812 1.906588 8.299140 2.469408 4.847137 4.143245 7.005323 6.425972 3.727074 4.040830 3.953392 3.221769 1.541125 4.888751 6.249459 6.290266 3.846870 0.000000 11.195031 6.382169 1.256432 7.492988 3.658975 2.912552 2.607420 1.462069 7.153835 5.695898 5.037377 8.940458 7.114781 2.510092 3.627878 1.472154 9.303439 7.043388 0.000000 9.981865 4.121162 3.553431 6.204306 3.716650 1.409046 4.141111 1.312049 6.276400 5.104872 4.585462 7.612232 5.450223 2.364342 4.519967 2.750581 8.133486 5.155611 2.426654 0.000000 4.468897 5.983513 8.811710 2.096512 4.240172 5.699684 6.248690 7.931672 1.106929 2.172513 2.873085 2.587483 3.429567 5.318384 5.003931 6.417316 3.005822 4.462557 7.741999 7.077547 0.000000 5.353052 5.536844 8.790298 2.163128 4.676170 5.559842 6.622151 7.709564 1.116839 2.171902 3.528322 2.881305 2.881180 5.430425 5.569654 6.554168 4.004845 4.319606 7.702115 6.803585 1.781340 0.000000 6.942591 4.426109 6.353384 2.910962 2.699554 3.245546 4.525026 5.249117 2.197005 1.106718 2.179892 4.328438 2.888322 3.095219 3.743105 4.198733 5.192021 3.888156 5.246782 4.434036 3.095027 2.484950 0.000000 6.858016 6.015440 6.822333 3.469644 2.797628 4.457041 4.346356 6.271135 2.159850 1.106308 2.180902 4.625122 4.102844 3.774627 3.295526 4.581482 5.214250 5.143007 5.871862 5.688135 2.446334 2.476007 1.762674 0.000000 6.053899 5.741658 6.730734 3.417970 2.094395 4.184465 3.997968 6.167184 2.875514 2.190085 1.104831 4.423126 4.272756 3.398229 2.712195 4.313827 4.294913 4.634537 5.732461 5.540455 2.724540 3.877870 3.094467 2.498131 0.000000 5.910627 3.996136 6.459386 2.656632 2.116436 3.003750 4.376274 5.304299 2.788351 2.190337 1.104529 3.896549 2.989372 2.805353 3.395272 4.101597 4.021476 3.028987 5.289166 4.395748 3.182843 3.803885 2.596505 3.096666 1.768842 0.000000 2.986107 4.750724 10.652576 2.130881 6.454771 6.657326 8.741027 9.051899 3.363563 4.656231 5.096762 1.105481 2.522401 7.013073 7.672015 8.396081 2.165992 3.014451 9.421124 7.851813 3.643897 3.604654 4.923612 5.500687 5.336440 4.529190 0.000000 2.923214 5.929105 10.706892 2.154864 6.261249 7.033135 8.451470 9.409478 2.575270 4.107175 4.830258 1.110653 3.212690 7.078881 7.271820 8.359160 2.175158 4.201012 9.537843 8.333452 2.494366 2.605172 4.611711 4.657510 4.867996 4.634492 1.778240 0.000000 6.146450 2.781426 7.464257 2.109845 4.010474 3.554080 6.068701 5.792146 2.553295 2.581570 3.209998 3.407324 1.102465 4.093712 5.334243 5.427436 4.497594 2.159944 6.245692 4.640537 3.609366 2.818485 2.052355 3.570766 4.115285 2.841264 3.570962 3.961437 0.000000 5.305020 3.200785 9.207911 2.166698 5.640260 5.200678 7.787634 7.425575 3.136031 3.898272 4.603424 2.699070 1.111663 5.818987 6.960046 7.179095 4.043900 2.186545 7.979876 6.206200 4.029143 3.135237 3.611408 4.825261 5.294966 4.095591 2.366625 3.198224 1.773380 0.000000 8.571883 7.394479 5.274016 5.773903 2.189908 4.599772 2.161546 5.654559 4.899606 3.655087 2.871241 6.907717 6.382373 3.266601 1.088226 3.243228 6.868865 6.775971 4.657990 5.592146 4.814135 5.611973 4.198021 3.286048 2.596305 3.798166 7.821110 7.216121 5.868226 7.377180 0.000000 2.432190 6.317249 10.176636 2.762915 5.530054 6.785190 7.639142 9.135003 3.155590 4.199086 4.101545 2.205935 4.119688 6.567651 6.368938 7.755799 1.100332 4.464400 9.060104 8.168165 2.516884 3.927458 5.063974 4.740491 3.659221 3.836356 3.102303 2.563870 4.814011 4.694038 6.146052 0.000000 2.437281 5.273044 10.229792 2.797838 5.863892 6.493185 8.075678 8.865597 3.888999 4.824985 4.525990 2.201565 3.646752 6.606625 6.940228 7.908457 1.099781 3.418464 9.045653 7.769688 3.724058 4.690921 5.428783 5.656404 4.382085 3.825683 2.504043 3.104108 4.552088 4.179998 6.963402 1.807811 0.000000 5.018789 2.432947 9.332907 3.002856 5.884640 5.183001 8.058710 7.405703 4.425869 4.985127 4.915155 3.261062 2.231553 5.957135 7.272432 7.353074 3.782432 1.100017 8.079969 6.119981 5.051731 4.951560 4.899112 6.072044 5.475943 3.960814 2.730836 4.266524 3.077056 2.464683 7.747820 4.607103 3.250940 0.000000 5.325133 2.442110 7.832397 2.590541 4.225972 3.798034 6.377786 6.111567 3.720945 3.843187 3.356262 3.417811 2.192213 4.370686 5.587865 5.750411 3.648450 1.099655 6.592558 4.911393 4.290148 4.543190 3.886309 4.931663 3.926591 2.300931 3.474642 4.457709 2.646463 3.093844 6.083234 4.085143 3.062655 1.808590 0.000000 7.896747 2.618722 5.188898 4.153981 2.889840 1.025988 4.452462 3.316804 4.442571 3.555090 3.082473 5.526742 3.428106 2.149824 4.180147 3.406880 6.065569 3.141845 3.935629 2.107371 5.265122 5.067998 3.007655 4.417662 4.102930 2.605470 5.762248 6.298459 2.761475 4.293744 5.075786 6.183016 5.726314 4.174041 2.895188 0.000000 10.136956 3.623530 4.448773 6.412766 4.608861 2.110520 5.231985 2.088923 6.681580 5.683051 5.267264 7.753769 5.446309 3.331528 5.540936 3.846551 8.349430 5.004038 3.425905 1.097058 7.559762 7.154258 4.929737 6.376585 6.264084 4.906492 7.839197 8.519271 4.702112 6.073764 6.595723 8.523823 7.926733 5.862860 4.920717 2.358261 0.000000 0.4762808 0.1212629 0.1023625 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= 233 233 233 233 233 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13203 NPrTT= 65449 LenC2= 11165 LenP2D= 34827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.76D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 230 231 231 231 231 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1734.96282265645 -1734.15675487229 0.806067784159 -1734.93309743508 -0.776342562790 -1735.26787622695 -0.334778791865 -1735.27797767388 -0.010101446933 -1735.29906841048 -0.021090736602 -1735.30166157924 -0.002593168761 -1735.30262072231 -0.000959143067 -1735.30272166595 -0.000100943642 -1735.30274667945 -0.000025013505 -1735.30275289607 -0.000006216613 -1735.30280933569 -0.000056439620 -1735.30280967437 -0.000000338680 -1735.30280953707 0.000000137294 -1735.30280978512 -0.000000248043 -1735.30280981371 -0.000000028590 -1735.30280981431 -0.000000000604 -1735.30280981448 -0.000000000166 -1735.30280981450 -0.000000000022 -1735.30280981 19 1.729349895699e+03 -7.693504959287e+03 2.423956257758e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.91702267e+00 -7.61890009e-01 7.43116034e-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 17 17 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 1 1 1 -0.036193557 -0.005184349 -0.010694995 0.021669689 0.031941625 0.003892415 0.081738891 -0.011354223 0.001610634 -0.008929849 0.003656163 0.018988977 0.008244075 -0.003731594 -0.000993315 0.014043819 -0.008681730 0.000349251 0.002300462 -0.010773571 0.002031677 0.007098593 0.009878046 -0.001170353 -0.000162474 -0.002867526 -0.003664208 -0.000322663 -0.002128170 0.006982348 0.000083600 -0.000080423 -0.007622565 0.007501223 0.002767064 -0.004455885 0.003812395 -0.010609720 -0.001482134 0.005287246 -0.001026798 -0.000764485 -0.003708737 0.021416123 -0.003972353 -0.008434580 0.003407332 -0.000407751 0.025367485 0.000605797 0.001529791 -0.019805297 -0.015305550 -0.010195737 -0.075704474 0.007020182 -0.001000760 -0.021440800 -0.006303604 0.000850217 0.001639847 0.004141479 0.000381171 -0.001679444 0.002154019 0.000598118 -0.000168010 -0.003649459 -0.002085780 -0.000625829 0.000369300 -0.001923709 0.003272179 0.004887084 0.001334218 0.002321101 -0.002692409 0.006397024 0.004150779 -0.004406644 -0.001034296 0.002398643 -0.001577533 0.000424850 -0.006806735 0.001059275 -0.006957416 -0.002001014 -0.000938498 -0.000188746 -0.001613382 -0.006262121 0.000520172 -0.000568504 0.002488243 0.001526144 -0.001278141 0.000812091 0.004688523 0.002786022 -0.001007975 0.001168472 -0.000623660 -0.001044507 0.005646864 -0.005357486 0.007057395 -0.000726146 0.001708587 -0.004034815 0.000419767 0.081738891 0.013410383 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1735.32076946767 -1735.32089438253 -0.000124914862 -1735.32089284336 0.000001539175 -1735.32101292093 -0.000120077573 -1735.32101282240 0.000000098528 -1735.32101312218 -0.000000299780 -1735.32101351575 -0.000000393572 -1735.32101355085 -0.000000035096 -1735.32101355811 -0.000000007261 -1735.32101355835 -0.000000000240 -1735.32101355840 -0.000000000051 -1735.32101355837 0.000000000033 -1735.32101356 12 1.728945776040e+03 -7.632718660705e+03 2.393697667117e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326624. IVT= 209124 IEndB= 209124 NGot= 939524096 MDV= 447103973 LenX= 447103973 LenY= 447041032 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -100.731452 -100.707093 -18.721482 -14.091766 -14.083025 -14.045503 -14.007420 -13.997002 -10.006520 -9.996289 -9.994002 -9.990600 -9.987794 -9.980834 -9.979035 -9.974611 -9.973282 -9.970589 -9.948460 -9.940495 -9.209922 -9.185691 -7.035203 -7.022666 -7.021837 -7.011401 -6.997890 -6.997655 -0.976788 -0.932913 -0.917586 -0.893145 -0.847795 -0.821714 -0.809757 -0.791459 -0.755719 -0.720500 -0.718013 -0.690791 -0.652958 -0.613927 -0.610741 -0.606317 -0.596378 -0.581399 -0.559174 -0.525291 -0.506291 -0.497718 -0.486436 -0.484621 -0.464019 -0.450841 -0.447519 -0.443924 -0.431513 -0.424533 -0.418224 -0.408421 -0.407344 -0.398904 -0.392049 -0.383897 -0.380288 -0.371609 -0.359960 -0.356171 -0.350284 -0.342544 -0.338102 -0.334439 -0.300455 -0.295535 -0.275052 -0.272478 -0.265567 -0.257529 -0.231204 -0.218785 -0.216674 -0.202945 -0.184363 -0.076704 -0.069658 -0.048562 -0.043468 -0.024630 -0.004734 0.027059 0.044465 0.049154 0.055357 0.059641 0.067641 0.070031 0.075767 0.081557 0.085414 0.088713 0.092546 0.102672 0.110882 0.116509 0.125872 0.128786 0.133403 0.136247 0.146036 0.150026 0.153532 0.159984 0.166852 0.183524 0.187005 0.190546 0.193662 0.207798 0.210466 0.219064 0.223489 0.228824 0.236706 0.241049 0.246670 0.254617 0.262320 0.266821 0.271657 0.277115 0.286219 0.292380 0.304856 0.312150 0.314960 0.322222 0.326291 0.333527 0.338553 0.348494 0.358837 0.368042 0.371839 0.372805 0.380998 0.385244 0.393021 0.413278 0.421995 0.424162 0.435365 0.447913 0.450722 0.466682 0.475979 0.489274 0.512997 0.517856 0.527113 0.528123 0.553646 0.561047 0.582294 0.593825 0.609938 0.617530 0.627306 0.652374 0.659315 0.662617 0.674189 0.687373 0.697169 0.708212 0.711288 0.724496 0.752890 0.771412 0.790506 0.794475 0.807334 0.814480 0.822947 0.832138 0.833092 0.843307 0.865726 0.869862 0.887064 0.895181 0.903867 0.916071 0.943718 0.959771 0.961551 0.992144 1.002048 1.011998 1.031564 1.041950 1.055810 1.059210 1.068662 1.094390 1.107786 1.115244 1.126184 1.153862 1.168111 1.199532 1.202954 1.220277 1.249043 1.282767 1.336346 1.358283 1.374692 1.383616 1.465602 1.481137 1.503147 1.728403 5.862144 5.886289 5.887436 5.890863 5.904813 5.918040 8.633550 8.665763 22.335930 22.417802 22.431749 22.464443 22.479892 22.483233 22.533714 22.556166 22.580469 22.584549 22.619444 22.677612 31.432278 31.476815 31.479526 31.503180 31.542139 41.580158 217.505384 217.542588 137.017130 137.017154 29.117166 22.045037 22.044619 22.049778 22.046804 22.045691 15.954237 15.957454 15.956784 15.957079 15.958228 15.957797 15.958142 15.955162 15.958949 15.958257 15.956935 15.952575 21.398635 21.398412 20.480703 20.496764 20.498090 20.479918 20.497459 20.497782 1.804783 2.235560 2.249801 1.719008 1.972856 2.127592 2.388324 2.333636 1.683410 1.892086 2.003531 1.860870 1.888057 1.697179 1.644038 1.676124 1.596770 1.632385 1.370711 1.416839 1.666363 1.138990 1.262072 1.317899 1.133703 1.256857 1.267740 1.313799 1.288330 1.461524 1.450378 1.302214 1.549944 1.393641 1.667565 1.379461 1.598665 1.268276 1.347469 1.387946 1.467203 1.289394 1.516215 2.394330 2.284449 2.319904 2.345341 2.301686 1.608920 1.719707 1.957117 2.066893 1.775499 1.815525 2.351568 2.411621 1.892004 2.490478 2.018935 1.917907 1.283271 1.103637 1.265031 1.237365 1.313810 1.205822 1.477250 1.523776 1.582748 1.678109 1.367079 1.905885 1.824239 1.405637 1.386676 1.230223 1.344012 1.680086 1.470129 1.852394 1.330209 1.535762 1.238394 1.666695 1.390983 1.531811 1.390747 1.606563 1.576235 1.267487 1.476321 1.934852 1.313507 1.609234 1.922045 1.500894 1.686985 1.284181 1.848628 1.621980 1.677536 1.483388 1.304887 1.503704 2.324390 1.734048 1.632998 2.000266 1.601056 2.235255 1.521366 2.079386 2.179485 2.250520 2.549446 2.558183 1.820554 2.189789 2.165759 1.968890 2.101941 2.083792 2.515336 2.406635 1.943417 2.075280 2.548461 2.026948 2.455918 2.176091 2.906887 2.112180 2.854928 3.062094 2.881717 2.935693 2.512003 2.229854 2.013032 2.461610 2.628454 2.205931 2.935651 2.829340 3.143781 2.347735 2.674730 2.746893 2.665781 2.497238 2.701178 2.774168 2.933790 2.785861 2.607191 2.664675 2.809105 2.934655 2.662129 2.819623 3.026737 2.542360 2.868417 2.684468 3.060509 2.846856 2.838803 2.944360 3.085840 2.625342 2.878611 2.678699 2.676416 2.729339 2.677393 2.761191 2.769521 2.743977 2.779220 2.829613 2.812434 3.030178 2.833951 3.006035 2.846209 2.940893 2.984001 3.425574 3.810837 3.493962 3.857820 4.022935 3.763316 5.181737 16.520767 16.522347 16.530024 16.563560 16.559607 16.516400 34.756736 34.777743 57.406834 57.406182 57.403816 57.407553 57.408815 57.401193 57.389863 57.396422 57.389635 57.385374 57.378487 57.393007 80.073781 80.072116 80.071494 80.070802 80.068422 105.843308 561.706273 561.762354 1.728945776040D+03 PT4507.100S 2018-01-17T12:04:56.000+01:00 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 Cl Cl 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 H H H -0.006916 -0.006560 -0.154435 -0.151604 -0.173599 -0.396878 -0.028283 -0.003417 -0.368191 -0.435139 -0.385294 -0.300740 -0.332186 0.310063 -0.236078 -0.136836 -0.624248 -0.645067 0.033122 -0.229562 0.212623 0.225645 0.224672 0.246712 0.226903 0.244940 0.229903 0.239297 0.235099 0.246177 0.270691 0.261263 0.271669 0.285147 0.267265 0.340089 0.243752 0.00000 -14.04550 -14.00742 -13.99700 -10.00652 -9.99629 -9.99400 -9.99060 -9.98779 -9.98083 -9.97904 -9.97461 -9.97328 -9.97059 -9.94846 -9.94049 -9.20992 -9.18569 -7.03520 -7.02267 -7.02184 -7.01140 -6.99789 -6.99766 -0.97679 -0.93291 -0.91759 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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 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 0.74383 1.22404 0.97397 1.01239 1.08180 0.92822 1.78256 1.80230 1.80249 0.22930 0.22778 0.22780 0.66210 0.91295 0.91482 0.57604 0.96948 0.98345 0.74384 1.22403 0.97421 1.01188 1.08286 0.93170 1.79322 1.79111 1.80283 0.22829 0.22864 0.22778 0.79867 0.77017 0.91912 0.79674 0.75456 0.98741 1.13255 0.85913 0.97952 0.85785 1.05883 1.31905 0.98625 0.21978 0.43318 0.35547 1.15927 0.83110 0.81571 0.73357 0.95431 0.91176 1.17140 0.10833 0.06478 0.39534 1.15921 0.83099 0.83032 0.69278 0.97550 0.96953 1.13952 0.07463 0.06655 0.42124 1.15911 0.83115 0.82750 0.71628 1.00494 0.96781 1.15794 0.17326 0.06822 0.45759 1.15987 0.83019 0.89615 0.77798 1.06340 0.97159 0.85428 0.11590 0.08159 0.27432 1.15982 0.83029 0.89341 0.73168 1.02286 1.03802 0.85137 0.02693 0.15116 0.29599 1.17435 0.81422 0.73148 0.63855 0.87117 0.85997 0.89047 0.08728 0.13052 0.16635 1.17429 0.81419 0.72522 0.62520 0.86754 0.93158 0.86578 0.07764 0.25029 0.09341 1.17429 0.81424 0.73187 0.65990 0.75156 0.97232 0.91799 0.03850 0.21665 0.10945 1.17434 0.81425 0.73615 0.61368 0.78950 0.94332 0.89991 0.07183 0.16314 0.09867 1.17433 0.81424 0.73385 0.61897 0.95110 0.80298 0.88299 0.22869 0.04004 0.08590 1.17423 0.81416 0.76145 0.20116 0.91585 0.81483 0.87447 -0.01570 -0.06558 0.20785 1.17439 0.81422 0.77715 0.42811 0.83356 0.89898 0.84400 0.11873 0.11857 0.23235 1.17427 0.81403 0.75491 0.42981 0.89780 0.85353 0.86750 0.01982 0.06423 0.24678 1.17452 0.81405 0.73950 0.76371 0.69355 0.95126 0.92572 0.10758 0.24223 0.16457 1.17455 0.81398 0.74105 0.77706 0.84727 0.79080 0.92429 0.22940 0.14779 0.14378 1.17452 0.81404 0.78858 0.27751 0.88664 0.85608 0.75205 0.08400 0.15303 0.18194 1.17446 0.81427 0.78223 0.42581 0.85490 0.93087 0.77254 0.15876 0.12591 0.20212 0.51575 0.26527 0.51201 0.26199 0.51455 0.26297 0.51048 0.24094 0.51223 0.25663 0.51312 0.25217 0.51370 0.25387 0.51184 0.24782 0.51475 0.24756 0.51157 0.24045 0.51141 0.22198 0.51155 0.22665 0.51069 0.22302 0.51089 0.20193 0.51002 0.22277 0.48215 0.19305 0.51134 0.24594 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 Cl Cl 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 H H H -0.055309 -0.067058 -0.201617 -0.145578 -0.160274 -0.363800 -0.025270 -0.001512 -0.364354 -0.425140 -0.386778 -0.304805 -0.333092 0.317279 -0.240067 -0.122678 -0.576682 -0.589979 0.031615 -0.241863 0.218983 0.225997 0.222483 0.248578 0.231147 0.234714 0.232430 0.240345 0.237686 0.247987 0.266601 0.261807 0.266288 0.287179 0.267216 0.324804 0.242719 0.00000 -5.06131979e+00 -2.59276255e-01 5.98786686e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -12.8646 -0.6590 1.5220 12.9711 -213.2935 -134.0120 -130.4627 -4.7908 -5.7052 -1.7429 -54.0374 25.2440 28.7934 -4.7908 -5.7052 -1.7429 -42.1226 -81.3802 51.9462 43.8180 30.1716 62.1791 67.1367 -15.4913 21.3178 11.1506 -13216.9893 -2424.0067 -569.0357 -734.8999 -447.1259 -263.5035 69.6784 -217.4375 56.0048 -2269.8867 -1775.0719 -511.0445 -42.0909 -81.4645 -111.1977 0 -1735.3210136 3.88E-9 5.573E-5 -40.1755008,18.7683274,21.4071734,-3.5618698,-4.2416406,-1.2958172 C01 [X(C12H17Cl2N5O1)] -5.0613198 -0.2592763 0.5987867 @ -0.000010806 0.000014253 0.000007230 -0.000070582 -0.000043206 -0.000001097 -0.000188192 0.000040945 -0.000063243 0.000010068 -0.000067505 0.000037918 -0.000079337 0.000111892 -0.000052544 0.000002782 0.000011400 0.000042919 -0.000012201 0.000020647 0.000186130 0.000064873 -0.000063033 -0.000023711 -0.000079145 0.000030377 0.000039868 0.000070636 0.000021320 -0.000028347 0.000085620 -0.000087406 -0.000030549 -0.000066569 -0.000032204 -0.000028412 0.000018878 -0.000014366 -0.000025177 -0.000029144 -0.000031430 0.000119722 -0.000010826 -0.000039200 -0.000057224 0.000070260 0.000034999 -0.000246673 -0.000005426 -0.000057472 0.000023039 0.000099084 0.000112251 -0.000024163 0.000162809 -0.000026861 0.000109596 -0.000019225 0.000009214 -0.000029744 0.000000610 -0.000009041 0.000016013 0.000014569 0.000002576 -0.000021962 -0.000029971 0.000012869 0.000026171 0.000038941 -0.000004631 0.000007995 -0.000042173 0.000003474 -0.000013151 0.000031397 -0.000021704 0.000024917 -0.000049347 0.000032781 0.000045222 0.000035949 0.000036998 -0.000049977 0.000016676 0.000009644 0.000029954 0.000019588 -0.000009307 0.000002067 0.000018112 0.000010860 0.000006464 0.000018658 0.000029203 0.000007945 0.000015854 -0.000017973 -0.000000751 -0.000003062 -0.000021024 -0.000010369 -0.000045288 0.000008358 -0.000011889 -0.000048476 -0.000012913 0.000000668 -0.000005596 0.000005217 -0.000014854 301.0672999999998 AuxInfo=1/0/N:10,17,18,9,11,12,13,20,15,16,14,19,1,2,6,8,7,4,5,3/E:(2,3)(6,7)(13,14)/CRV:8.3,9.3,10.3,11.3,12.3,16.2,17.2,20.1/rA:37ClClO1NNNN2N2CCCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s9;s5s10;s4;s4;s5s6;s5s7;s7s14;s1s12;s2s13;s3s8s16;s6s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s17;s17;s18;s18;s6;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000242392 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H17Cl2N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 301.0672999999998 0 1 AuxInfo=1/0/N:10,17,18,9,11,12,13,20,15,16,14,19,1,2,6,8,7,4,5,3/E:(2,3)(6,7)(13,14)/CRV:8.3,9.3,10.3,11.3,12.3,16.2,17.2,20.1/rA:37ClClO1NNNN2N2CCCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s9;s5s10;s4;s4;s5s6;s5s7;s7s14;s1s12;s2s13;s3s8s16;s6s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s17;s17;s18;s18;s6;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-328.inp" -scrdir="/scratch/" chk=000242392-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 000242392 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 35 35 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 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 3 3 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /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| 0.000275 0.000083 0.122393 0.028232 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.612106e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1774.7542100410 250 572 250 83 83 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 37 37 37 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 0 301.0672999999998 AuxInfo=1/0/N:10,17,18,9,11,12,13,20,15,16,14,19,1,2,6,8,7,4,5,3/E:(2,3)(6,7)(13,14)/CRV:8.3,9.3,10.3,11.3,12.3,16.2,17.2,20.1/rA:37ClClO1NNNN2N2CCCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s9;s5s10;s4;s4;s5s6;s5s7;s7s14;s1s12;s2s13;s3s8s16;s6s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s17;s17;s18;s18;s6;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.266438 0.000000 12.365272 7.601030 0.000000 4.151854 4.112091 8.694503 0.000000 7.802424 5.241653 4.692850 4.392871 0.000000 8.668162 3.584463 4.167431 4.900101 2.520553 0.000000 9.989574 7.051032 3.112960 6.657401 2.294923 3.622867 0.000000 11.078639 5.430397 2.362189 7.297726 4.155988 2.423389 3.820790 0.000000 4.926725 5.084930 8.271903 1.487851 3.888279 4.942105 5.982446 7.197436 0.000000 6.256454 4.962753 6.774921 2.549531 2.510012 3.789310 4.494568 5.876410 1.544501 0.000000 6.356199 4.839895 6.128894 3.040261 1.472916 3.202067 3.706132 5.307412 2.583764 1.547348 0.000000 2.807556 5.041364 10.141439 1.482345 5.737776 6.321059 8.002128 8.734648 2.490299 3.863406 4.311373 0.000000 5.177501 2.830928 8.352569 1.475610 4.611800 4.322377 6.808152 6.651977 2.522917 3.073830 3.559954 2.506099 0.000000 8.697715 4.755182 3.687266 5.041537 1.391449 1.385975 2.302810 2.781429 4.749177 3.367371 2.576664 6.468202 4.849840 0.000000 8.748773 6.630773 4.356529 5.588208 1.416480 3.597798 1.337114 4.570608 4.855007 3.449842 2.579794 6.859552 5.953768 2.230127 0.000000 9.976203 6.018720 2.434661 6.383342 2.258638 2.451990 1.408702 2.452144 5.933683 4.452561 3.698987 7.804791 6.235981 1.412644 2.182324 0.000000 1.891945 5.750766 10.476052 2.472559 5.938181 6.799967 8.155831 9.204955 3.330599 4.506147 4.500539 1.536723 3.618669 6.806255 6.947513 8.092336 0.000000 5.382812 1.906588 8.299140 2.469408 4.847138 4.143246 7.005323 6.425973 3.727074 4.040830 3.953392 3.221769 1.541125 4.888751 6.249460 6.290267 3.846870 0.000000 11.195031 6.382169 1.256431 7.492988 3.658975 2.912552 2.607420 1.462070 7.153834 5.695898 5.037377 8.940457 7.114781 2.510092 3.627878 1.472153 9.303439 7.043388 0.000000 9.981865 4.121161 3.553431 6.204306 3.716650 1.409046 4.141111 1.312049 6.276399 5.104872 4.585462 7.612232 5.450223 2.364342 4.519967 2.750581 8.133486 5.155611 2.426654 0.000000 4.468898 5.983512 8.811710 2.096512 4.240172 5.699684 6.248690 7.931672 1.106929 2.172512 2.873085 2.587483 3.429567 5.318384 5.003931 6.417316 3.005823 4.462558 7.741999 7.077546 0.000000 5.353052 5.536843 8.790297 2.163128 4.676170 5.559842 6.622151 7.709564 1.116840 2.171902 3.528321 2.881305 2.881180 5.430425 5.569653 6.554168 4.004845 4.319606 7.702114 6.803584 1.781340 0.000000 6.942592 4.426109 6.353384 2.910963 2.699554 3.245546 4.525025 5.249117 2.197005 1.106719 2.179892 4.328438 2.888323 3.095219 3.743105 4.198733 5.192022 3.888156 5.246781 4.434035 3.095027 2.484950 0.000000 6.858016 6.015440 6.822332 3.469645 2.797627 4.457041 4.346356 6.271135 2.159850 1.106308 2.180901 4.625123 4.102845 3.774626 3.295525 4.581482 5.214251 5.143008 5.871862 5.688135 2.446334 2.476007 1.762674 0.000000 6.053899 5.741657 6.730734 3.417970 2.094395 4.184465 3.997968 6.167184 2.875513 2.190083 1.104830 4.423126 4.272756 3.398229 2.712194 4.313827 4.294913 4.634537 5.732461 5.540455 2.724539 3.877870 3.094466 2.498130 0.000000 5.910628 3.996136 6.459385 2.656633 2.116436 3.003750 4.376273 5.304299 2.788350 2.190337 1.104529 3.896549 2.989372 2.805353 3.395271 4.101598 4.021476 3.028987 5.289166 4.395747 3.182843 3.803885 2.596505 3.096665 1.768842 0.000000 2.986107 4.750724 10.652576 2.130881 6.454772 6.657327 8.741027 9.051899 3.363563 4.656231 5.096763 1.105481 2.522401 7.013073 7.672015 8.396081 2.165993 3.014451 9.421125 7.851813 3.643898 3.604654 4.923613 5.500687 5.336440 4.529191 0.000000 2.923214 5.929105 10.706892 2.154864 6.261249 7.033135 8.451469 9.409478 2.575270 4.107174 4.830257 1.110653 3.212690 7.078880 7.271819 8.359160 2.175158 4.201012 9.537843 8.333452 2.494366 2.605173 4.611712 4.657510 4.867995 4.634491 1.778240 0.000000 6.146450 2.781426 7.464257 2.109845 4.010475 3.554080 6.068701 5.792146 2.553295 2.581571 3.209998 3.407324 1.102465 4.093712 5.334243 5.427437 4.497594 2.159944 6.245692 4.640536 3.609366 2.818485 2.052355 3.570766 4.115284 2.841264 3.570963 3.961437 0.000000 5.305021 3.200785 9.207911 2.166698 5.640260 5.200678 7.787634 7.425575 3.136031 3.898271 4.603424 2.699070 1.111663 5.818987 6.960046 7.179095 4.043901 2.186545 7.979876 6.206200 4.029142 3.135236 3.611408 4.825261 5.294965 4.095591 2.366625 3.198224 1.773379 0.000000 8.571884 7.394479 5.274016 5.773903 2.189908 4.599773 2.161546 5.654559 4.899606 3.655087 2.871242 6.907717 6.382374 3.266601 1.088227 3.243228 6.868865 6.775972 4.657990 5.592146 4.814135 5.611973 4.198021 3.286048 2.596305 3.798166 7.821111 7.216120 5.868227 7.377180 0.000000 2.432191 6.317249 10.176636 2.762915 5.530054 6.785190 7.639142 9.135003 3.155590 4.199085 4.101545 2.205935 4.119688 6.567650 6.368938 7.755799 1.100332 4.464400 9.060104 8.168165 2.516884 3.927458 5.063974 4.740491 3.659221 3.836356 3.102304 2.563870 4.814011 4.694039 6.146051 0.000000 2.437281 5.273044 10.229791 2.797838 5.863892 6.493185 8.075678 8.865597 3.888999 4.824985 4.525990 2.201565 3.646752 6.606625 6.940228 7.908458 1.099781 3.418464 9.045653 7.769688 3.724058 4.690922 5.428783 5.656404 4.382084 3.825683 2.504044 3.104108 4.552088 4.179998 6.963402 1.807812 0.000000 5.018790 2.432947 9.332907 3.002856 5.884640 5.183001 8.058710 7.405702 4.425869 4.985126 4.915155 3.261062 2.231553 5.957135 7.272432 7.353075 3.782433 1.100016 8.079969 6.119980 5.051731 4.951560 4.899112 6.072044 5.475943 3.960814 2.730837 4.266524 3.077055 2.464683 7.747821 4.607104 3.250940 0.000000 5.325134 2.442111 7.832396 2.590541 4.225972 3.798034 6.377785 6.111567 3.720945 3.843187 3.356263 3.417811 2.192213 4.370685 5.587864 5.750412 3.648450 1.099655 6.592558 4.911393 4.290149 4.543190 3.886310 4.931663 3.926590 2.300931 3.474643 4.457709 2.646463 3.093845 6.083234 4.085144 3.062655 1.808590 0.000000 7.896747 2.618721 5.188898 4.153981 2.889841 1.025989 4.452462 3.316804 4.442571 3.555090 3.082473 5.526741 3.428105 2.149825 4.180148 3.406882 6.065569 3.141845 3.935629 2.107371 5.265122 5.067998 3.007655 4.417662 4.102930 2.605470 5.762248 6.298459 2.761475 4.293743 5.075787 6.183017 5.726314 4.174040 2.895187 0.000000 10.136956 3.623530 4.448772 6.412767 4.608861 2.110520 5.231984 2.088922 6.681580 5.683051 5.267264 7.753769 5.446310 3.331528 5.540936 3.846551 8.349430 5.004039 3.425905 1.097058 7.559762 7.154257 4.929736 6.376584 6.264084 4.906492 7.839198 8.519271 4.702111 6.073764 6.595723 8.523823 7.926733 5.862859 4.920717 2.358261 0.000000 C12H17Cl2N5O 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 0 301.0672999999998 AuxInfo=1/0/N:10,17,18,9,11,12,13,20,15,16,14,19,1,2,6,8,7,4,5,3/E:(2,3)(6,7)(13,14)/CRV:8.3,9.3,10.3,11.3,12.3,16.2,17.2,20.1/rA:37ClClO1NNNN2N2CCCCCC3C3C3CCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s9;s5s10;s4;s4;s5s6;s5s7;s7s14;s1s12;s2s13;s3s8s16;s6s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s17;s17;s18;s18;s6;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4762808 0.1212629 0.1023625 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= 13203 NPrTT= 65449 LenC2= 11165 LenP2D= 34827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.76D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 230 230 230 230 230 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1734.96912984305 -1733.97200080985 0.997129033195 -1734.79464389528 -0.822643085432 -1735.28727941218 -0.492635516893 -1735.30912037128 -0.021840959103 -1735.31552392991 -0.006403558627 -1735.31924764876 -0.003723718853 -1735.32059048177 -0.001342833012 -1735.32082594056 -0.000235458793 -1735.32087976946 -0.000053828897 -1735.32089424679 -0.000014477333 -1735.32092506774 -0.000030820951 -1735.32092529483 -0.000000227086 -1735.32092533541 -0.000000040582 -1735.32092559099 -0.000000255580 -1735.32092564804 -0.000000057045 -1735.32092564943 -0.000000001395 -1735.32092564983 -0.000000000395 -1735.32092564987 -0.000000000040 -1735.32092564987 -0.000000000002 -1735.32092565 20 1.728946164932e+03 -7.632719297472e+03 2.393697996850e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327036. IVT= 209536 IEndB= 209536 NGot= 939524096 MDV= 447103561 LenX= 447103561 LenY= 447040620 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= 31375 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500128559. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 4.97D+02 1.31D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 3.72D+02 4.31D+00. 111 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 2.18D+00 2.76D-01. 111 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 2.46D-03 3.95D-03. 77 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 2.51D-07 4.12D-05. 13 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 2.52D-11 4.83D-07. 2 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 3.29D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 536 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.715 14.092 189.434 1.684 -0.051 111.399 483.886 15.265 346.834 5.301 4.329 176.778 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3330.200S 2018-01-17T12:19:12.000+01:00 -100.73143 -100.70708 -18.72148 -14.09177 -14.08302 -14.04551 -14.00743 -13.99700 -10.00652 -9.99628 -9.99400 -9.99061 -9.98779 -9.98083 -9.97903 -9.97462 -9.97328 -9.97059 -9.94846 -9.94050 -9.20990 -9.18568 -7.03519 -7.02265 -7.02182 -7.01139 -6.99788 -6.99764 -0.97679 -0.93291 -0.91758 -0.89315 -0.84780 -0.82171 -0.80975 -0.79145 -0.75572 -0.72050 -0.71801 -0.69079 -0.65296 -0.61393 -0.61074 -0.60632 -0.59638 -0.58140 -0.55918 -0.52529 -0.50629 -0.49771 -0.48644 -0.48462 -0.46402 -0.45084 -0.44752 -0.44392 -0.43151 -0.42453 -0.41822 -0.40842 -0.40735 -0.39890 -0.39204 -0.38390 -0.38028 -0.37161 -0.35996 -0.35617 -0.35029 -0.34255 -0.33810 -0.33444 -0.30044 -0.29553 -0.27505 -0.27247 -0.26557 -0.25753 -0.23121 -0.21878 -0.21669 -0.20294 -0.18436 -0.07668 -0.06966 -0.04856 -0.04347 -0.02464 -0.00474 0.02706 0.04447 0.04915 0.05535 0.05963 0.06765 0.07004 0.07577 0.08155 0.08542 0.08871 0.09255 0.10267 0.11088 0.11651 0.12588 0.12878 0.13340 0.13625 0.14604 0.15002 0.15354 0.15998 0.16686 0.18352 0.18701 0.19055 0.19367 0.20780 0.21046 0.21907 0.22349 0.22880 0.23671 0.24107 0.24667 0.25462 0.26226 0.26682 0.27165 0.27713 0.28622 0.29239 0.30486 0.31216 0.31495 0.32224 0.32628 0.33351 0.33854 0.34849 0.35884 0.36804 0.37184 0.37281 0.38102 0.38525 0.39304 0.41327 0.42201 0.42416 0.43536 0.44789 0.45074 0.46669 0.47597 0.48930 0.51299 0.51788 0.52711 0.52812 0.55365 0.56105 0.58230 0.59385 0.60994 0.61755 0.62731 0.65238 0.65932 0.66264 0.67419 0.68739 0.69720 0.70821 0.71129 0.72450 0.75289 0.77142 0.79051 0.79449 0.80734 0.81448 0.82295 0.83218 0.83309 0.84332 0.86569 0.86987 0.88709 0.89517 0.90386 0.91607 0.94373 0.95978 0.96155 0.99215 1.00206 1.01201 1.03159 1.04195 1.05580 1.05921 1.06867 1.09439 1.10778 1.11526 1.12621 1.15387 1.16812 1.19953 1.20297 1.22029 1.24904 1.28278 1.33635 1.35829 1.37470 1.38362 1.46560 1.48114 1.50318 1.72842 5.86212 5.88631 5.88744 5.89092 5.90482 5.91803 8.63356 8.66579 22.33593 22.41780 22.43175 22.46445 22.47989 22.48324 22.53372 22.55617 22.58047 22.58455 22.61944 22.67761 31.43229 31.47681 31.47952 31.50318 31.54213 41.58016 217.50540 217.54261 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 Cl Cl 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 H H H -0.055299 -0.067017 -0.201640 -0.145653 -0.160251 -0.363827 -0.025226 -0.001566 -0.364341 -0.424889 -0.386847 -0.304837 -0.332900 0.317430 -0.240139 -0.122951 -0.576665 -0.589966 0.031788 -0.241828 0.218958 0.226003 0.222397 0.248542 0.231125 0.234735 0.232402 0.240370 0.237606 0.247947 0.266608 0.261788 0.266284 0.287141 0.267193 0.324789 0.242734 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 Cl Cl O N N N N N C C C C C C C C C C C C -0.055299 -0.067017 -0.201640 -0.145653 -0.160251 -0.039038 -0.025226 -0.001566 0.080620 0.046051 0.079014 0.167936 0.152653 0.317430 0.026469 -0.122951 -0.048593 -0.035632 0.031788 0.000907 0.00000 -5.03574017e+00 1.41142164e-01 8.16265555e-01 2.62714673e+02 1.40924614e+01 1.89433581e+02 1.68405066e+00 -5.05680012e-02 1.11399208e+02 -10.9015 -8.5071 -0.0010 -0.0005 0.0015 2.5013 15.4774 18.4808 34.5298 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9064 18.3855 34.3163 36.9100 48.1149 55.4200 71.3615 81.3512 91.8480 111.4486 141.2165 179.5191 201.5786 222.8462 223.8018 246.2361 253.8183 271.5873 336.7206 351.5203 363.1184 395.8871 428.5460 480.2739 494.7685 502.5058 552.9663 590.5335 602.6170 638.8203 641.1241 660.9530 672.0205 673.6533 731.9293 747.7437 760.3263 770.0694 782.1470 789.4088 825.0382 859.1911 872.8794 893.4132 931.9020 949.7834 1000.5157 1011.6742 1022.9147 1034.7439 1048.5899 1058.6953 1074.8422 1089.8918 1105.5084 1110.0301 1136.7767 1183.1512 1188.4012 1223.3588 1238.8657 1247.9725 1255.1753 1262.1086 1271.0678 1280.1696 1305.8199 1307.9613 1318.7422 1329.8473 1346.4044 1352.9457 1359.8947 1362.6941 1371.0651 1381.4935 1423.0545 1451.2960 1454.3150 1467.0953 1473.5149 1479.5903 1481.0562 1491.9686 1505.8481 1531.5691 1595.9826 1633.7928 2890.0785 2946.8069 2958.2813 2997.3821 3015.3717 3018.6065 3044.2208 3047.5141 3058.4204 3059.4609 3071.6493 3078.0334 3126.1863 3144.2469 3148.1397 3227.5420 3462.6548 7.6319 7.3044 5.8963 5.4133 7.8322 14.0528 2.5264 3.0017 3.4246 6.2617 4.6066 6.2536 3.5030 4.0955 3.8892 2.3118 3.4175 4.2581 5.9611 3.4657 4.2838 4.6961 2.7293 8.1538 3.6502 4.7343 4.1672 4.0192 1.5097 4.5944 2.6551 10.5038 5.8089 6.7208 1.9901 2.2361 2.1367 1.1400 1.4326 3.6189 2.2191 7.1797 1.7867 1.4564 7.2518 2.2074 1.4285 1.7901 2.9367 3.6235 2.7304 3.3272 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