Gaussian 09 GINC-KIMIK2029 CBGUSER 000271074 EM64L-G09RevD.01 16-Mar-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 236.13939999999985 0 1 AuxInfo=1/0/N:16,18,10,11,9,12,17,15,7,8,14,13,5,6,1,3,2,4/CRV:7.3,8.3,11.3,12.3,16.1,17.1/rA:38OO1O1ONNCCCCCCC3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s7s8;s7;s8s10;s1s7;s2s5s6;s3s6;s14;s15;s4s15;s4;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s1;s6;s16;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28355.inp" -scrdir="/scratch/" chk=000271074.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 000271074 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 16 16 16 16 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 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 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 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 14 15 15 16 16 16 17 18 18 18 12 30 13 14 17 18 8 13 29 13 14 31 9 10 12 19 9 11 20 21 22 11 23 24 25 26 27 28 15 16 17 32 33 34 35 36 37 38 1.4352 0.977 1.223 1.2294 1.3695 1.4544 1.4863 1.3814 1.0338 1.4497 1.4104 1.0295 1.5418 1.5436 1.5339 1.1176 1.549 1.5494 1.1223 1.1041 1.1034 1.5351 1.1048 1.1023 1.1057 1.1026 1.1073 1.1038 1.4802 1.4897 1.3566 1.099 1.099 1.1037 1.0907 1.0983 1.0935 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 17 8 8 13 13 13 14 9 9 9 10 10 12 5 5 5 9 9 11 7 7 7 8 8 21 7 7 7 11 11 23 8 8 8 10 10 25 1 1 1 7 7 27 2 2 5 3 3 6 14 14 16 15 15 15 32 32 33 4 4 15 4 4 4 36 36 37 1 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 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 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 30 18 13 29 29 14 31 31 10 12 19 12 19 19 9 11 20 11 20 20 8 21 22 21 22 22 11 23 24 23 24 24 10 25 26 25 26 26 7 27 28 27 28 28 5 6 6 6 15 15 16 17 17 32 33 34 33 34 34 15 35 35 36 37 38 37 38 38 110.4747 115.0179 120.3732 118.321 121.3057 126.9842 113.0537 119.9621 105.7367 113.1522 108.9183 111.6452 109.2774 108.0373 110.4763 110.3311 108.475 107.1483 110.1039 110.3095 106.8206 111.5623 111.2798 109.4635 112.0004 105.7774 106.0366 111.0969 111.3847 110.3879 111.6639 106.3494 106.6568 111.4237 110.8057 110.6825 111.7351 105.6213 110.8983 102.3463 109.0135 111.8934 112.8453 109.3097 125.2504 116.6456 118.104 119.6668 122.5021 117.8311 121.086 116.3537 122.5603 111.8674 111.8691 111.0824 108.7791 106.4735 106.4784 117.41 118.1035 124.4865 101.9143 110.3458 110.3492 110.9066 110.9029 111.9896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 30 30 30 18 18 17 17 17 13 13 13 29 29 29 8 8 29 29 14 14 31 31 13 13 31 31 10 10 10 12 12 12 19 19 19 9 9 9 12 12 12 19 19 19 9 9 9 10 10 10 19 19 19 5 5 5 11 11 11 20 20 20 5 5 5 9 9 9 20 20 20 7 7 7 23 23 23 24 24 24 3 3 6 6 14 14 14 17 17 17 14 14 16 16 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 15 12 12 12 17 17 18 18 18 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 17 17 17 17 7 27 28 15 35 36 37 38 9 11 20 9 11 20 2 6 2 6 2 5 2 5 3 15 3 15 8 21 22 8 21 22 8 21 22 11 23 24 11 23 24 11 23 24 1 27 28 1 27 28 1 27 28 7 21 22 7 21 22 7 21 22 10 25 26 10 25 26 10 25 26 8 25 26 8 25 26 8 25 26 16 17 16 17 32 33 34 32 33 34 4 35 4 35 -59.2876 -178.7705 65.5421 -179.9491 0.0519 179.9685 -62.1782 62.1178 121.4222 -120.2833 0.6514 -58.7026 59.5918 -179.4734 -0.1685 179.905 179.9602 0.0336 -179.981 -0.0481 0.0485 179.9814 0.0546 -179.9985 -179.9767 -0.0299 21.9249 -97.6629 144.4545 144.4235 24.8358 -93.0468 -95.408 145.0042 27.1216 -28.2841 91.6772 -149.9568 -151.7401 -31.7787 86.5873 88.8069 -151.2317 -32.8657 77.442 -168.973 -45.1925 -163.4115 -49.8265 73.954 -43.2279 70.3571 -165.8624 112.8394 -126.2268 -9.2381 -7.3827 113.5511 -129.4602 -127.3661 -6.4323 110.5564 -130.4105 -9.5188 107.7739 -10.0958 110.7959 -131.9114 109.7562 -129.3522 -12.0594 23.7091 -97.655 144.9348 -96.7137 141.9222 24.5119 145.2027 23.8385 -93.5717 -179.4136 0.5527 0.6412 -179.3925 -61.536 60.7985 179.6349 118.4999 -119.1656 -0.3292 -179.9882 0.0108 -0.0224 179.9765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 11026 NPrTT= 55716 LenC2= 9171 LenP2D= 28892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.57D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00005 0.00072 0.00348 0.00365 0.00557 0.00804 0.00966 0.00991 0.01106 0.01313 0.01333 0.01440 0.01848 0.01898 0.01914 0.02118 0.02626 0.03476 0.03654 0.03956 0.04083 0.04186 0.04318 0.04448 0.04814 0.04925 0.05040 0.05231 0.05486 0.05691 0.05760 0.06098 0.06136 0.06361 0.06802 0.06939 0.07127 0.07281 0.07426 0.09150 0.09810 0.10038 0.10588 0.11793 0.12958 0.13367 0.14076 0.15468 0.15737 0.15996 0.16002 0.16004 0.16011 0.16035 0.16088 0.16263 0.16834 0.18611 0.19800 0.21930 0.22209 0.22402 0.23362 0.24836 0.25001 0.25041 0.25077 0.25264 0.25524 0.26223 0.27241 0.27802 0.28329 0.29019 0.29732 0.31673 0.31954 0.32930 0.33050 0.33091 0.33238 0.33261 0.33277 0.33336 0.33367 0.33428 0.33576 0.33779 0.33832 0.33877 0.33904 0.34398 0.34405 0.34647 0.35009 0.36348 0.38604 0.40430 0.42171 0.42934 0.43255 0.48835 0.51258 0.51873 0.55349 0.68335 0.78243 0.93271 RFO step: Lambda=-3.38053127D-08. 1 2 3 0.00989107 0.00008928 0.00000000 0.00004751 0.00000034 0.00000034 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 D93 D94 2.78287 1.87279 2.39667 2.42939 2.61389 2.78838 2.76885 2.58982 1.95966 2.72395 2.64504 1.93234 2.96219 2.95020 2.90657 2.09212 2.95847 2.93562 2.08715 2.09385 2.08861 2.91667 2.09676 2.08627 2.09426 2.08552 2.08561 2.10387 2.80731 2.86478 2.58834 2.09354 2.09327 2.08080 2.07769 2.07722 2.08907 2.08899 1.89573 2.02023 2.13246 2.12308 2.02744 2.24937 1.95352 2.08029 1.83399 1.98596 1.90402 1.96185 1.90296 1.87371 1.98080 1.98972 1.85643 1.81758 1.91759 1.90118 1.85745 1.96180 1.94136 1.92160 1.91572 1.86643 1.82159 1.91789 1.95938 1.91353 1.97635 1.87497 1.79217 1.91456 1.95845 1.92678 1.98611 1.88464 1.97175 1.81708 1.93289 1.93201 1.91506 1.89175 2.20791 2.06516 2.01011 2.11864 2.15089 2.01365 2.13185 2.01625 2.13508 1.95393 1.95239 1.91960 1.88534 1.87418 1.87495 2.12085 2.06269 2.09964 1.84096 1.93081 1.93049 1.91914 1.91929 1.92174 -1.04445 -3.14157 1.11180 -3.13833 0.00429 3.13998 -1.06868 1.06544 2.15480 -2.05110 0.04430 -1.00965 1.06763 -3.12015 -0.02101 3.11945 -3.14091 -0.00046 3.13678 -0.00377 0.00116 -3.13940 0.01178 -3.12905 -3.13615 0.00620 0.06545 -2.03940 2.15143 2.21881 0.11396 -1.97840 -1.97283 2.20551 0.11316 -0.48413 1.56645 -2.63126 -2.65284 -0.60225 1.48322 1.55487 -2.67774 -0.59227 1.19898 -3.05422 -0.96707 -3.00217 -0.97219 1.11496 -0.90963 1.12035 -3.07568 2.54664 -1.60602 0.44404 0.37312 2.50365 -1.72948 -1.66082 0.46971 2.51977 -2.83937 -0.79058 1.30423 -0.67158 1.37721 -2.81117 1.37376 -2.86064 -0.76583 0.71875 -1.32133 2.83959 -1.33483 2.90827 0.78601 2.85480 0.81472 -1.30755 -3.12933 0.00990 0.01148 -3.13248 -1.07195 1.04704 3.12913 2.07217 -2.09202 -0.00994 -3.13961 0.00093 -0.00039 3.14015 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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0.00242 0.00239 0.01188 0.01338 0.01314 0.01162 0.01312 0.01289 0.01223 0.01373 0.01349 -0.00507 -0.00490 -0.00463 -0.00589 -0.00572 -0.00544 -0.00592 -0.00575 -0.00548 -0.00212 -0.00182 -0.00225 -0.00237 -0.00207 -0.00250 -0.00182 -0.00151 -0.00195 0.00111 0.00110 0.00118 0.00116 0.00048 0.00045 0.00051 0.00049 0.00047 0.00053 -0.00002 -0.00014 -0.00004 -0.00015 2.78285 1.87279 2.39668 2.42939 2.61390 2.78838 2.76879 2.58983 1.95967 2.72393 2.64504 1.93234 2.96231 2.95092 2.90674 2.09204 2.95752 2.93539 2.08722 2.09383 2.08872 2.91682 2.09673 2.08624 2.09424 2.08553 2.08561 2.10385 2.80730 2.86477 2.58834 2.09356 2.09325 2.08080 2.07768 2.07722 2.08907 2.08899 1.89579 2.02025 2.13245 2.12311 2.02742 2.24939 1.95351 2.08027 1.83442 1.98582 1.90430 1.96114 1.90353 1.87334 1.98025 1.99081 1.85668 1.81648 1.91814 1.90094 1.85702 1.96292 1.94079 1.92230 1.91512 1.86618 1.82252 1.91782 1.95913 1.91317 1.97633 1.87474 1.79151 1.91440 1.95878 1.92729 1.98594 1.88478 1.97180 1.81709 1.93287 1.93184 1.91518 1.89175 2.20791 2.06515 2.01012 2.11867 2.15090 2.01362 2.13182 2.01629 2.13508 1.95407 1.95227 1.91962 1.88531 1.87408 1.87505 2.12084 2.06268 2.09967 1.84097 1.93090 1.93042 1.91912 1.91929 1.92174 -1.04539 3.14085 1.11104 -3.13751 0.00522 -3.14111 -1.06656 1.06757 2.16246 -2.04450 0.05144 -1.00198 1.07425 -3.11300 -0.02060 3.11992 -3.14053 0.00000 3.13711 -0.00351 0.00128 -3.13934 0.01139 -3.12950 -3.13632 0.00597 0.05269 -2.05340 2.13737 2.20538 0.09930 -1.99312 -1.98661 2.19049 0.09808 -0.47498 1.57566 -2.62255 -2.64338 -0.59275 1.49223 1.56485 -2.66770 -0.58273 1.20148 -3.05179 -0.96467 -2.99972 -0.96981 1.11731 -0.90714 1.12277 -3.07330 2.55851 -1.59264 0.45718 0.38474 2.51677 -1.71659 -1.64860 0.48343 2.53326 -2.84444 -0.79548 1.29960 -0.67747 1.37149 -2.81661 1.36784 -2.86639 -0.77131 0.71663 -1.32315 2.83734 -1.33720 2.90620 0.78351 2.85299 0.81320 -1.30949 -3.12822 0.01099 0.01266 -3.13132 -1.07147 1.04750 3.12964 2.07267 -2.09155 -0.00941 -3.13963 0.00079 -0.00043 3.14000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000006 0.051165 0.009892 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -4.376126e-07 Optimization completed on the basis of negligible forces. -- 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 1 2 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 14 15 15 16 16 16 17 18 18 18 12 30 13 14 17 18 8 13 29 13 14 31 9 10 12 19 9 11 20 21 22 11 23 24 25 26 27 28 15 16 17 32 33 34 35 36 37 38 1.4726 0.991 1.2683 1.2856 1.3832 1.4755 1.4652 1.3705 1.037 1.4415 1.3997 1.0225 1.5675 1.5612 1.5381 1.1071 1.5656 1.5535 1.1045 1.108 1.1052 1.5434 1.1096 1.104 1.1082 1.1036 1.1037 1.1133 1.4856 1.516 1.3697 1.1079 1.1077 1.1011 1.0995 1.0992 1.1055 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 17 8 8 13 13 13 14 9 9 9 10 10 12 5 5 5 9 9 11 7 7 7 8 8 21 7 7 7 11 11 23 8 8 8 10 10 25 1 1 1 7 7 27 2 2 5 3 3 6 14 14 16 15 15 15 32 32 33 4 4 15 4 4 4 36 36 37 1 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 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 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 30 18 13 29 29 14 31 31 10 12 19 12 19 19 9 11 20 11 20 20 8 21 22 21 22 22 11 23 24 23 24 24 10 25 26 25 26 26 7 27 28 27 28 28 5 6 6 6 15 15 16 17 17 32 33 34 33 34 34 15 35 35 36 37 38 37 38 38 108.6176 115.7506 122.181 121.6434 116.1636 128.8791 111.9282 119.1918 105.0796 113.787 109.0922 112.4056 109.0316 107.3557 113.4916 114.0024 106.3653 104.1396 109.8696 108.9298 106.4239 112.4026 111.232 110.0994 109.7624 106.9385 104.3692 109.8872 112.2639 109.6372 113.2366 107.4278 102.6839 109.696 112.2112 110.3965 113.7958 107.9822 112.973 104.111 110.7464 110.6958 109.7249 108.3894 126.5041 118.3249 115.1709 121.3894 123.2368 115.3738 122.1458 115.5229 122.3311 111.9518 111.864 109.985 108.0219 107.3827 107.4266 121.5159 118.1837 120.3004 105.4793 110.6273 110.6091 109.9583 109.9673 110.1076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 30 30 30 18 18 17 17 17 13 13 13 29 29 29 8 8 29 29 14 14 31 31 13 13 31 31 10 10 10 12 12 12 19 19 19 9 9 9 12 12 12 19 19 19 9 9 9 10 10 10 19 19 19 5 5 5 11 11 11 20 20 20 5 5 5 9 9 9 20 20 20 7 7 7 23 23 23 24 24 24 3 3 6 6 14 14 14 17 17 17 14 14 16 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 17 17 18 18 18 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 17 17 17 7 27 28 15 35 36 37 38 9 11 20 9 11 20 2 6 2 6 2 5 2 5 3 15 3 15 8 21 22 8 21 22 8 21 22 11 23 24 11 23 24 11 23 24 1 27 28 1 27 28 1 27 28 7 21 22 7 21 22 7 21 22 10 25 26 10 25 26 10 25 26 8 25 26 8 25 26 8 25 26 16 17 16 17 32 33 34 32 33 34 4 35 4 -59.8425 180.0011 63.7013 -179.813 0.246 -180.0922 -61.231 61.0454 123.4611 -117.5193 2.5385 -57.8488 61.1708 -178.7715 -1.2036 178.7311 -179.9611 -0.0264 179.7245 -0.2158 0.0662 -179.8741 0.6748 -179.2814 -179.6883 0.3555 3.75 -116.849 123.2679 127.1282 6.5292 -113.3538 -113.0346 126.3664 6.4834 -27.7386 89.7511 -150.7604 -151.9963 -34.5066 84.982 89.0874 -153.423 -33.9344 68.6967 -174.9938 -55.4091 -172.0116 -55.7021 63.8826 -52.1179 64.1916 -176.2237 145.9115 -92.0183 25.4417 21.3781 143.4484 -99.0917 -95.1581 26.9122 144.3721 -162.6837 -45.2967 74.7267 -38.4788 78.9081 -161.0685 78.7107 -163.9023 -43.8789 41.1815 -75.7068 162.6966 -76.4801 166.6316 45.0349 163.568 46.6797 -74.9169 -179.2974 0.567 0.6579 -179.4777 -61.4181 59.9911 179.2858 118.7268 -119.864 -0.5693 -179.8865 0.0533 -0.0224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.13939999999985 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1.369689 2.528875 0.000000 12.150081 8.408798 4.953447 1.475549 7.565908 6.080573 10.630187 8.961104 9.483656 10.819074 9.479030 11.984353 7.383879 4.824097 3.707065 4.378726 2.421559 0.000000 2.676604 6.074966 5.774673 9.896489 4.205969 6.524780 1.107104 3.194810 2.195010 2.188645 2.931728 2.146468 5.501885 6.650686 8.095462 9.207097 8.528815 10.454410 0.000000 4.884607 2.414518 4.755048 8.561346 2.068488 3.938162 3.050346 1.104470 2.201409 2.794345 2.178605 3.899218 2.508802 4.844184 6.249228 6.813964 7.239484 9.602141 3.952540 0.000000 2.977126 4.073007 5.205569 9.097035 3.064275 5.018606 2.238012 2.207015 1.108019 3.233753 3.358533 2.641669 3.852340 5.588650 6.989148 7.756014 7.765230 9.963718 2.991058 2.371596 0.000000 3.488243 4.501545 4.036146 8.053146 2.594306 4.634154 2.221154 2.200603 1.105247 3.266963 3.036930 3.300049 3.773213 4.765918 6.174726 7.225158 6.699510 8.737648 2.332914 3.045461 1.778443 0.000000 4.102252 5.039114 6.634529 10.696491 4.205370 6.407290 2.201565 2.782870 2.978499 1.109558 2.182736 2.653375 5.053147 7.068232 8.529619 9.274039 9.331653 11.559359 3.070101 2.709157 3.416316 3.957605 0.000000 4.327344 6.080841 6.558264 10.651404 4.633134 6.919541 2.227581 3.414408 3.425264 1.104006 2.223857 3.065068 5.754408 7.260801 8.711384 9.675120 9.287275 11.321290 2.417162 3.855976 4.232273 4.043333 1.784295 0.000000 5.280708 4.613354 4.160483 8.180094 2.698316 4.776934 2.821252 2.191324 2.849089 2.191491 1.108236 4.315512 3.898228 4.903567 6.310325 7.359626 6.828862 8.857731 2.882289 3.081768 3.901583 3.040136 3.095972 2.501303 0.000000 5.889981 3.933937 5.004119 8.811778 2.950049 4.791984 3.445144 2.219772 3.438033 2.230398 1.103611 4.644845 3.681087 5.348351 6.715025 7.457299 7.499195 9.694784 3.978056 2.453690 4.208262 4.062450 2.489469 2.718969 1.789222 0.000000 2.044307 7.077181 7.958054 12.107702 5.862152 8.192442 2.187148 4.496703 3.553773 2.799325 4.249076 1.103655 6.923539 8.633897 10.111943 11.033570 10.728639 12.790050 2.516524 4.696690 3.723519 4.213588 2.820671 2.903708 4.713518 5.004068 0.000000 2.137679 5.791712 7.402111 11.449696 5.034325 7.193179 2.181993 3.676338 2.816284 2.853829 3.971035 1.113321 5.853008 7.850425 9.302861 10.044484 10.088530 12.290849 3.075857 3.548826 2.533971 3.721340 2.514997 3.534177 4.716881 4.658109 1.797998 0.000000 5.961700 3.235893 1.838084 5.948481 1.037005 2.469268 4.049050 2.194655 2.902785 4.167505 2.925892 5.420100 2.051070 2.451025 3.923678 5.003352 4.568520 6.791155 4.227773 3.026152 3.582072 2.571571 4.822261 4.900959 2.678396 3.446129 6.229746 5.623053 0.000000 0.991039 6.476688 7.001239 10.871633 5.260809 7.268613 2.694445 4.319108 2.813659 4.171639 4.955720 2.020559 6.204081 7.617938 8.985540 9.889086 9.557670 11.540899 2.941766 4.602276 2.405893 3.013165 4.407168 4.790015 5.301143 5.935504 2.876451 2.422147 5.519609 0.000000 8.624829 2.430876 3.248884 4.904913 3.252871 1.022549 6.948636 4.528631 5.581068 6.852303 5.524359 8.049976 2.055306 2.097832 2.574590 2.439186 3.930877 6.272575 7.438148 4.507427 5.707855 5.529626 7.073848 7.733140 5.674788 5.469822 8.962308 7.839933 3.476110 8.009746 0.000000 10.309488 4.605156 4.184506 3.659798 5.220292 2.907849 8.863200 6.590743 7.406565 8.953776 7.632072 9.947972 4.205186 2.966932 2.186592 1.107853 3.260078 5.100981 9.230092 6.664416 7.459091 7.122560 9.255324 9.818397 7.626283 7.662975 10.916634 9.792180 5.151033 9.582035 2.286066 0.000000 10.749461 4.587701 4.170482 3.671056 5.195590 2.896930 8.954723 6.555440 7.655219 8.747930 7.293239 10.172177 4.185745 2.956024 2.185389 1.107709 3.265304 5.114371 9.316159 6.638259 7.899747 7.472830 9.049233 9.505927 7.237290 7.104896 11.039372 10.036492 5.127091 10.145619 2.285354 1.792676 0.000000 11.545158 5.964718 4.594993 2.433513 6.247905 3.974116 9.933313 7.689717 8.566812 9.929515 8.504202 11.155465 5.397923 3.528885 2.156769 1.101113 2.627715 3.864803 10.169527 7.905889 8.788544 8.183018 10.340423 10.677504 8.312275 8.473486 12.067223 11.109284 5.966428 10.865485 3.534081 1.780075 1.780459 0.000000 9.669394 6.248879 2.413150 2.135093 5.078832 3.983065 8.067431 6.433727 6.944114 8.262865 6.952931 9.437148 5.099780 2.594179 2.145799 3.529170 1.099464 2.568886 7.920893 7.140591 7.485568 6.222841 9.014873 8.789959 6.345445 7.249514 10.233572 9.753517 4.247237 9.102589 4.489164 4.190707 4.193594 3.724556 0.000000 13.193929 9.206347 5.972590 2.061865 8.534332 6.891663 11.686958 9.952697 10.509137 11.858939 10.495826 13.031227 8.249886 5.717168 4.460899 4.832355 3.306078 1.099217 11.535504 10.544904 10.952174 9.780015 12.571993 12.375603 9.900939 10.668315 13.851978 13.306589 7.803789 12.562494 6.959208 5.525287 5.541198 4.097984 3.628854 0.000000 12.166163 8.585857 4.940126 2.132755 7.574012 6.282753 10.516407 8.918668 9.489127 10.608082 9.257746 11.931415 7.510939 4.979466 4.033910 4.860773 2.731796 1.105486 10.279564 9.620491 10.078644 8.753747 11.393787 11.015654 8.551541 9.435877 12.667198 12.295146 6.746926 11.632156 6.570212 5.712406 5.433305 4.455106 2.607904 1.805531 0.000000 11.759360 8.580673 4.943434 2.132499 7.577248 6.276430 10.422347 8.929744 9.272316 10.764713 9.515086 11.722553 7.508180 4.977288 4.030874 4.857450 2.730163 1.105448 10.186459 9.622790 9.717601 8.439429 11.543463 11.274200 8.873271 9.852728 12.542949 12.077418 6.752810 11.123232 6.559598 5.415365 5.719487 4.456629 2.608155 1.805599 1.812281 0.000000 0.8514425 0.1309709 0.1224681 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= 209 209 209 209 209 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 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= 11026 NPrTT= 55716 LenC2= 9069 LenP2D= 28566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.54D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 208 208 208 208 208 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -878.126639612871 -878.025811637401 0.100827975470 -878.426213926514 -0.400402289114 -878.479306668776 -0.053092742261 -878.557224832919 -0.077918164144 -878.563739471154 -0.006514638235 -878.564305931033 -0.000566459878 -878.564432107264 -0.000126176232 -878.564444685740 -0.000012578475 -878.564515096132 -0.000070410392 -878.564514645707 0.000000450425 -878.564515423995 -0.000000778288 -878.564515499637 -0.000000075642 -878.564515515665 -0.000000016028 -878.564515516226 -0.000000000561 -878.564515516340 -0.000000000114 -878.564515516359 -0.000000000019 -878.564515516 17 8.751522881460e+02 -4.682725266203e+03 1.614570480002e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.77868112e+00 -4.97510088e-01 -6.55815156e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 8 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 1 1 1 0.000348850 0.020086539 -0.018012388 -0.026389289 0.002172985 0.059371689 -0.031861339 0.004564368 -0.065847146 0.005044307 -0.000573695 0.000347895 -0.003387688 -0.000468000 0.006969855 0.006663518 -0.000769748 -0.004281251 -0.006316292 -0.002041953 -0.005352418 0.012753163 -0.000954284 0.011101401 -0.001305952 0.006982574 -0.000493381 -0.004614935 -0.003986649 -0.002388490 -0.003050620 -0.009530839 0.000817173 -0.001368156 -0.007202974 -0.009739364 0.025811674 -0.002081096 -0.051416830 0.018793741 -0.002727538 0.051078617 -0.016842206 0.001703271 0.003856892 0.013378881 -0.001696597 0.007126316 0.001619008 -0.000306488 0.005419970 0.012720312 -0.001609470 0.008370907 -0.005377117 0.000477585 0.003430000 0.008735463 -0.000851964 -0.011122953 -0.004042524 0.000440612 0.000646783 0.002819907 -0.001537602 0.002139565 -0.001964511 0.002779947 0.001538459 -0.001211868 -0.000537093 -0.001643176 0.002609207 0.003048038 0.000521148 -0.000185971 -0.001230570 0.000986719 -0.000018863 -0.003948516 0.004579547 -0.002672787 -0.006490033 0.006957039 0.005807095 -0.001021086 0.008356822 0.007227527 0.005251171 0.007017851 -0.004761554 0.000555605 -0.004597520 -0.001962658 0.003783384 0.004142195 -0.002835234 -0.003332215 0.003896113 -0.001678292 0.000234760 -0.000869942 -0.005193668 0.000636609 -0.002354900 0.003582306 -0.000216914 -0.007915581 -0.000973435 -0.004719827 -0.006449596 0.000100000 0.005117704 -0.006188019 0.065847146 0.013010272 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -878.584109904294 -878.584134235953 -0.000024331659 -878.584134237646 -0.000000001693 -878.584134337383 -0.000000099737 -878.584134356470 -0.000000019087 -878.584134363962 -0.000000007492 -878.584134364202 -0.000000000241 -878.584134364208 -0.000000000006 -878.584134364184 0.000000000025 -878.584134364 9 8.744411444603e+02 -4.653286899952e+03 1.600134109967e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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= 24310 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 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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 H 1S|2S|20 H 1S|2S|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|38 H 1S|2S 1.13237 0.85947 0.94791 0.90645 1.13849 1.05459 1.23819 0.36605 0.32107 0.47432 1.13251 0.85923 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0.83101 0.08388 0.17340 0.06226 1.17429 0.81408 0.74545 0.39147 0.87656 0.83947 0.89880 -0.05414 0.24918 -0.12947 1.17417 0.81433 0.71940 0.74437 0.94361 0.92297 0.87034 0.26861 0.20148 0.15947 1.17450 0.81404 0.77580 0.49018 0.76026 0.77057 0.99897 0.00789 0.21472 0.15313 1.17437 0.81430 0.75132 0.68386 0.90191 0.97196 0.75559 0.17212 0.18812 0.09485 0.51616 0.24032 0.51327 0.21784 0.51452 0.27512 0.51457 0.25444 0.51274 0.28453 0.51509 0.25887 0.51276 0.28638 0.51445 0.24806 0.51749 0.25972 0.51419 0.29791 0.46607 0.17557 0.49085 0.17161 0.48914 0.15200 0.50707 0.25989 0.50707 0.25949 0.50617 0.21767 0.50638 0.22614 0.51242 0.23824 0.51131 0.25622 0.51134 0.25620 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 O O O O 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 H H H -0.438905 -0.297521 -0.330593 -0.247335 -0.405739 -0.457482 -0.029088 -0.010006 -0.528134 -0.477923 -0.460359 -0.409831 0.223513 0.151553 0.194310 -0.818735 -0.160049 -0.508412 0.243523 0.268892 0.210361 0.230989 0.202726 0.226041 0.200859 0.237494 0.222795 0.187905 0.358364 0.337536 0.358859 0.233035 0.233437 0.276162 0.267479 0.249342 0.232470 0.232467 0.00000 2.25436293e+00 -7.26975975e-01 -7.24995818e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7300 -1.8478 -1.8428 6.2963 -90.2594 -111.0834 -115.8930 4.6142 -9.6680 7.0011 15.4859 -5.3381 -10.1477 4.6142 -9.6680 7.0011 313.9444 99.0158 -109.2896 66.2132 -80.3594 -43.3830 96.6979 18.2815 -13.7223 -22.9435 -8527.2090 -1059.8743 -1384.5867 1151.4648 -1044.8706 987.2295 224.4844 -288.9988 214.8517 -1921.2184 -1680.6566 -402.6913 348.5602 -232.5316 319.4607 0 -878.5841344 5.391E-9 9.099E-6 11.5133559,-3.9687786,-7.5445773,3.4305719,-7.18795,5.2051421 C01 [X(C12H20N2O4)] 2.2543629 -0.726976 -0.7249958 @ -0.000009743 0.000005316 0.000009000 -0.000000176 0.000002128 0.000008265 0.000003758 -0.000001162 0.000003251 -0.000000654 0.000013913 -0.000004172 0.000000562 -0.000007308 -0.000000991 -0.000010912 0.000001689 0.000008328 -0.000029564 -0.000021580 0.000021517 -0.000021705 -0.000015026 0.000008879 0.000021936 0.000028901 -0.000027840 0.000001089 -0.000001112 0.000008170 0.000025958 0.000010976 -0.000011011 0.000007634 -0.000019521 0.000000273 0.000022483 0.000015958 0.000001873 0.000003466 0.000006369 -0.000011812 -0.000002404 0.000003076 -0.000002306 -0.000001828 -0.000003579 -0.000005162 -0.000008670 -0.000017417 -0.000000220 0.000002717 -0.000004957 -0.000004744 -0.000006971 -0.000000873 -0.000002520 -0.000000108 -0.000003525 -0.000002287 -0.000000635 -0.000006921 0.000001932 0.000001843 -0.000003770 0.000004205 0.000005309 0.000000269 0.000009106 -0.000000056 -0.000002879 0.000007320 -0.000006652 -0.000002532 0.000005436 -0.000001933 -0.000003386 0.000003308 0.000000258 0.000000888 -0.000002058 -0.000001439 0.000006440 -0.000004574 -0.000007546 0.000000102 0.000003721 0.000006153 -0.000002576 -0.000013935 -0.000000390 0.000003820 0.000000406 0.000003634 0.000003521 0.000003429 -0.000000838 0.000003614 -0.000005148 0.000002150 0.000012890 0.000000165 0.000002824 -0.000000047 -0.000001185 0.000000694 -0.000001873 -0.000005151 -0.000000810 0.000001036 -0.000001849 0.000000566 -0.000000860 -0.000001615 236.13939999999985 AuxInfo=1/0/N:16,18,10,11,9,12,17,15,7,8,14,13,5,6,1,3,2,4/CRV:7.3,8.3,11.3,12.3,16.1,17.1/rA:38OO1O1ONNCCCCCCC3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s7s8;s7;s8s10;s1s7;s2s5s6;s3s6;s14;s15;s4s15;s4;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s1;s6;s16;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000271074 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H20N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.13939999999985 0 1 AuxInfo=1/0/N:16,18,10,11,9,12,17,15,7,8,14,13,5,6,1,3,2,4/CRV:7.3,8.3,11.3,12.3,16.1,17.1/rA:38OO1O1ONNCCCCCCC3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s7s8;s7;s8s10;s1s7;s2s5s6;s3s6;s14;s15;s4s15;s4;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s1;s6;s16;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29621.inp" -scrdir="/scratch/" chk=000271074-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 000271074 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 16 16 16 16 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 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 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| 0.000295 0.000063 0.071689 0.027958 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.764095e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1300.1275085651 220 512 220 69 69 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 0 236.13939999999985 AuxInfo=1/0/N:16,18,10,11,9,12,17,15,7,8,14,13,5,6,1,3,2,4/CRV:7.3,8.3,11.3,12.3,16.1,17.1/rA:38OO1O1ONNCCCCCCC3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s7s8;s7;s8s10;s1s7;s2s5s6;s3s6;s14;s15;s4s15;s4;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s1;s6;s16;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.978960 0.000000 7.523377 4.225998 0.000000 11.508543 7.147076 4.167197 0.000000 5.698268 2.356831 2.686619 6.592494 0.000000 7.854594 2.328323 2.342289 4.838234 2.374113 0.000000 2.510470 5.316323 5.773647 9.928528 3.759745 6.113846 0.000000 4.593697 2.913772 4.020629 8.037797 1.465214 3.756849 2.509146 0.000000 3.165148 4.094067 4.618716 8.688648 2.535067 4.766279 1.567522 1.565557 0.000000 3.889746 5.092585 5.932269 10.055327 3.754895 6.069780 1.561177 2.418339 2.483490 0.000000 4.934240 4.027345 4.631507 8.666062 2.532167 4.725159 2.452636 1.553464 2.460171 1.543434 0.000000 1.472633 6.203581 7.147028 11.257528 5.018343 7.295592 1.538093 3.702306 2.601487 2.575561 3.796718 0.000000 6.723327 1.268265 2.974193 6.214754 1.370475 1.441454 4.933695 2.482740 3.631976 4.827572 3.587845 6.039758 0.000000 8.202390 3.661054 1.285579 3.717201 2.906818 1.399694 6.467927 4.369408 5.178034 6.530277 5.157462 7.765884 2.563151 0.000000 9.613427 4.745530 2.439906 2.402088 4.375742 2.438878 7.945361 5.840620 6.636260 8.003591 6.603204 9.232077 3.837030 1.485563 0.000000 10.553862 4.869108 3.813761 2.905284 5.204523 2.892076 8.917151 6.631282 7.545515 8.896413 7.485320 10.120809 4.305242 2.627095 1.515975 0.000000 10.169592 5.990342 2.785016 1.383208 5.240601 3.662208 8.547836 6.675152 7.321254 8.680120 7.306950 9.885748 4.967215 2.415861 1.369690 2.528875 0.000000 12.150081 8.408798 4.953448 1.475549 7.565908 6.080574 10.630188 8.961104 9.483657 10.819074 9.479030 11.984353 7.383879 4.824097 3.707066 4.378726 2.421560 0.000000 2.676604 6.074966 5.774673 9.896489 4.205970 6.524780 1.107103 3.194810 2.195010 2.188645 2.931728 2.146467 5.501884 6.650686 8.095462 9.207097 8.528815 10.454410 0.000000 4.884608 2.414519 4.755049 8.561346 2.068488 3.938162 3.050347 1.104470 2.201409 2.794345 2.178605 3.899218 2.508802 4.844185 6.249229 6.813965 7.239484 9.602141 3.952540 0.000000 2.977126 4.073008 5.205569 9.097034 3.064276 5.018606 2.238012 2.207015 1.108019 3.233753 3.358533 2.641668 3.852340 5.588650 6.989148 7.756014 7.765230 9.963719 2.991058 2.371597 0.000000 3.488243 4.501545 4.036146 8.053146 2.594306 4.634154 2.221154 2.200604 1.105247 3.266964 3.036930 3.300048 3.773213 4.765919 6.174726 7.225158 6.699510 8.737648 2.332914 3.045462 1.778443 0.000000 4.102251 5.039114 6.634528 10.696490 4.205370 6.407289 2.201564 2.782870 2.978498 1.109557 2.182736 2.653375 5.053147 7.068232 8.529618 9.274039 9.331652 11.559359 3.070100 2.709156 3.416316 3.957604 0.000000 4.327344 6.080842 6.558265 10.651404 4.633135 6.919541 2.227582 3.414408 3.425264 1.104006 2.223858 3.065068 5.754409 7.260802 8.711384 9.675121 9.287276 11.321290 2.417162 3.855976 4.232274 4.043333 1.784295 0.000000 5.280708 4.613355 4.160483 8.180094 2.698316 4.776934 2.821252 2.191324 2.849089 2.191490 1.108235 4.315511 3.898228 4.903567 6.310325 7.359627 6.828863 8.857731 2.882289 3.081768 3.901583 3.040136 3.095971 2.501303 0.000000 5.889981 3.933938 5.004120 8.811778 2.950050 4.791985 3.445144 2.219772 3.438033 2.230398 1.103612 4.644844 3.681087 5.348352 6.715025 7.457300 7.499195 9.694785 3.978056 2.453690 4.208262 4.062450 2.489468 2.718970 1.789222 0.000000 2.044307 7.077182 7.958054 12.107701 5.862153 8.192442 2.187148 4.496703 3.553772 2.799326 4.249077 1.103655 6.923539 8.633898 10.111943 11.033570 10.728639 12.790050 2.516524 4.696690 3.723519 4.213588 2.820671 2.903708 4.713517 5.004068 0.000000 2.137679 5.791712 7.402110 11.449695 5.034325 7.193179 2.181993 3.676338 2.816283 2.853829 3.971035 1.113321 5.853008 7.850425 9.302860 10.044484 10.088529 12.290849 3.075856 3.548825 2.533971 3.721340 2.514997 3.534177 4.716880 4.658108 1.797998 0.000000 5.961699 3.235894 1.838085 5.948481 1.037005 2.469269 4.049050 2.194655 2.902785 4.167505 2.925892 5.420099 2.051070 2.451025 3.923678 5.003353 4.568520 6.791156 4.227772 3.026153 3.582071 2.571571 4.822260 4.900959 2.678396 3.446130 6.229745 5.623052 0.000000 0.991039 6.476688 7.001239 10.871633 5.260809 7.268613 2.694446 4.319108 2.813659 4.171639 4.955720 2.020559 6.204081 7.617938 8.985540 9.889086 9.557670 11.540900 2.941767 4.602276 2.405893 3.013165 4.407167 4.790015 5.301143 5.935504 2.876450 2.422147 5.519609 0.000000 8.624829 2.430876 3.248884 4.904913 3.252870 1.022550 6.948637 4.528631 5.581068 6.852303 5.524358 8.049975 2.055305 2.097832 2.574590 2.439186 3.930877 6.272576 7.438148 4.507427 5.707855 5.529626 7.073848 7.733141 5.674788 5.469823 8.962308 7.839933 3.476110 8.009746 0.000000 10.309488 4.605156 4.184507 3.659798 5.220292 2.907850 8.863200 6.590744 7.406566 8.953777 7.632072 9.947972 4.205186 2.966931 2.186592 1.107853 3.260078 5.100981 9.230092 6.664417 7.459091 7.122561 9.255324 9.818398 7.626283 7.662976 10.916635 9.792180 5.151034 9.582035 2.286067 0.000000 10.749461 4.587700 4.170482 3.671055 5.195589 2.896930 8.954723 6.555440 7.655219 8.747930 7.293238 10.172176 4.185745 2.956023 2.185388 1.107709 3.265303 5.114371 9.316159 6.638259 7.899747 7.472830 9.049233 9.505927 7.237290 7.104897 11.039372 10.036492 5.127092 10.145619 2.285354 1.792676 0.000000 11.545158 5.964718 4.594993 2.433513 6.247905 3.974117 9.933313 7.689717 8.566813 9.929515 8.504201 11.155465 5.397923 3.528885 2.156769 1.101113 2.627715 3.864804 10.169527 7.905889 8.788544 8.183018 10.340423 10.677504 8.312275 8.473486 12.067223 11.109284 5.966428 10.865485 3.534081 1.780075 1.780459 0.000000 9.669393 6.248879 2.413149 2.135093 5.078831 3.983065 8.067431 6.433727 6.944114 8.262865 6.952930 9.437147 5.099779 2.594179 2.145799 3.529169 1.099464 2.568887 7.920893 7.140592 7.485568 6.222841 9.014872 8.789960 6.345445 7.249514 10.233571 9.753516 4.247237 9.102589 4.489164 4.190706 4.193593 3.724556 0.000000 13.193929 9.206347 5.972590 2.061866 8.534332 6.891664 11.686959 9.952697 10.509138 11.858940 10.495826 13.031227 8.249887 5.717168 4.460900 4.832355 3.306079 1.099218 11.535504 10.544905 10.952175 9.780016 12.571994 12.375604 9.900939 10.668316 13.851978 13.306589 7.803789 12.562495 6.959209 5.525287 5.541198 4.097985 3.628855 0.000000 12.166163 8.585857 4.940126 2.132755 7.574011 6.282753 10.516408 8.918668 9.489127 10.608082 9.257746 11.931415 7.510938 4.979466 4.033910 4.860773 2.731796 1.105486 10.279564 9.620492 10.078644 8.753747 11.393786 11.015654 8.551541 9.435877 12.667198 12.295146 6.746926 11.632157 6.570212 5.712406 5.433305 4.455106 2.607905 1.805531 0.000000 11.759359 8.580674 4.943434 2.132499 7.577247 6.276430 10.422348 8.929744 9.272317 10.764713 9.515086 11.722553 7.508180 4.977288 4.030875 4.857450 2.730163 1.105448 10.186459 9.622790 9.717602 8.439429 11.543462 11.274201 8.873272 9.852729 12.542949 12.077417 6.752811 11.123232 6.559598 5.415365 5.719487 4.456630 2.608155 1.805599 1.812281 0.000000 C12H20N2O4 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 0 236.13939999999985 AuxInfo=1/0/N:16,18,10,11,9,12,17,15,7,8,14,13,5,6,1,3,2,4/CRV:7.3,8.3,11.3,12.3,16.1,17.1/rA:38OO1O1ONNCCCCCCC3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s7s8;s7;s8s10;s1s7;s2s5s6;s3s6;s14;s15;s4s15;s4;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s5;s1;s6;s16;s16;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8514424 0.1309709 0.1224681 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= 11026 NPrTT= 55716 LenC2= 9069 LenP2D= 28566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.54D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 208 208 208 208 208 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -878.157392566388 -878.273097975714 -0.115705409326 -878.373131432751 -0.100033457037 -877.703295660529 0.669835772222 -878.536464062334 -0.833168401805 -878.581415875233 -0.044951812899 -878.583805273872 -0.002389398639 -878.584046984541 -0.000241710669 -878.584082976475 -0.000035991934 -878.584087422981 -0.000004446506 -878.584060219360 0.000027203621 -878.584060239455 -0.000000020095 -878.584060381075 -0.000000141620 -878.584060507714 -0.000000126639 -878.584060526506 -0.000000018792 -878.584060527435 -0.000000000929 -878.584060527517 -0.000000000082 -878.584060527507 0.000000000010 -878.584060528 18 8.744413585803e+02 -4.653287205965e+03 1.600134278292e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 939524096 MDV= 643857058 LenX= 643857058 LenY= 643808217 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= 24310 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908259. 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= 24310 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= 1.04D-14 1.00D-09 XBig12= 3.38D+02 9.49D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.28D+02 2.70D+00. 114 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 3.33D-01 5.38D-02. 114 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 1.90D-04 1.29D-03. 66 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 2.39D-08 1.19D-05. 6 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 1.66D-12 1.30D-07. 1 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 4.99D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 529 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.322 -19.310 158.229 -3.036 -7.773 114.901 334.463 -44.289 316.457 -4.043 -31.140 182.230 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2298.400S 2018-03-16T08:15:24.000+01:00 -18.82152 -18.75021 -18.74837 -18.72814 -14.04355 -14.01193 -10.02572 -10.02022 -9.97653 -9.97119 -9.93519 -9.93384 -9.92732 -9.90841 -9.90070 -9.89524 -9.89462 -9.89278 -0.99623 -0.96914 -0.94451 -0.91591 -0.85024 -0.83696 -0.75816 -0.74675 -0.67694 -0.66652 -0.64556 -0.63159 -0.60730 -0.58510 -0.54162 -0.52703 -0.52314 -0.50348 -0.49103 -0.47654 -0.45435 -0.44574 -0.43865 -0.43376 -0.41574 -0.40889 -0.40674 -0.38956 -0.38364 -0.37987 -0.37312 -0.35821 -0.35509 -0.34881 -0.34720 -0.34503 -0.33200 -0.32195 -0.31583 -0.30861 -0.30389 -0.29407 -0.28849 -0.27962 -0.26234 -0.23852 -0.22672 -0.21224 -0.21188 -0.20991 -0.20431 -0.08180 -0.00099 0.01677 0.04035 0.04421 0.05985 0.07634 0.07762 0.08065 0.09778 0.10321 0.10613 0.11407 0.12419 0.13120 0.13678 0.13844 0.14591 0.15250 0.15396 0.15683 0.15883 0.16263 0.16774 0.17302 0.17329 0.18433 0.18852 0.19794 0.19972 0.20732 0.21033 0.21320 0.22288 0.22672 0.23344 0.23804 0.24678 0.25137 0.26611 0.27552 0.27793 0.27997 0.28849 0.29218 0.30230 0.30747 0.32502 0.32635 0.33446 0.34075 0.34595 0.35242 0.35959 0.37477 0.37628 0.38047 0.39089 0.40906 0.41585 0.42026 0.43398 0.43791 0.44192 0.44939 0.45793 0.46322 0.47727 0.49112 0.49179 0.50913 0.51330 0.52905 0.54475 0.55804 0.57648 0.58921 0.61109 0.61939 0.64855 0.66176 0.68319 0.71898 0.72768 0.74036 0.75859 0.77587 0.78173 0.80333 0.81220 0.82741 0.83143 0.85109 0.86144 0.87703 0.89343 0.91694 0.92163 0.93557 0.94944 0.95985 0.96391 0.97459 0.98898 1.01375 1.01789 1.02737 1.03260 1.05467 1.05739 1.06691 1.07624 1.09887 1.10587 1.11805 1.13626 1.14492 1.16080 1.16676 1.19528 1.22704 1.23242 1.28483 1.30166 1.32613 1.35801 1.40446 1.48854 1.57559 1.65363 1.68191 1.68493 1.72453 22.31704 22.40634 22.46256 22.48876 22.52787 22.55236 22.60990 22.61553 22.64565 22.67476 22.68530 22.71011 31.47107 31.51695 41.49615 41.49834 41.54652 41.56084 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 O O O O 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 H H H -0.438917 -0.297550 -0.330650 -0.247348 -0.405852 -0.457473 -0.028703 -0.009693 -0.528393 -0.477954 -0.460543 -0.409964 0.223613 0.151630 0.194215 -0.818683 -0.160045 -0.508395 0.243435 0.268865 0.210388 0.230981 0.202721 0.226047 0.200882 0.237526 0.222812 0.187926 0.358384 0.337531 0.358823 0.233035 0.233425 0.276175 0.267485 0.249337 0.232463 0.232464 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 O O O O N N C C C C C C C C C C C C -0.101385 -0.297550 -0.330650 -0.247348 -0.047468 -0.098650 0.214732 0.259172 -0.087024 -0.049186 -0.022135 0.000774 0.223613 0.151630 0.194215 -0.076049 0.107440 0.205870 0.00000 2.28743714e+00 -8.37117513e-01 4.50062590e-01 2.36321801e+02 -1.93103637e+01 1.58229018e+02 -3.03632089e+00 -7.77301370e+00 1.14901409e+02 -29.2735 -9.7471 -5.8121 -2.3177 0.0004 0.0007 0.0009 10.2975 23.8807 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -26.2953 7.8933 23.3253 42.8109 62.0571 70.4164 75.2901 108.7132 125.3276 136.6500 151.0292 165.0282 187.1276 202.3334 219.8599 239.1085 261.0349 308.2473 314.1125 354.6981 368.4625 377.3849 397.2924 425.8807 435.0005 445.5193 490.5433 560.2166 576.3080 648.3106 649.7428 704.7634 730.9426 735.4475 816.0929 830.8131 834.5496 869.0906 886.5080 891.2924 914.6578 916.1598 933.8635 950.9043 972.8730 977.7771 1001.2510 1018.5944 1043.1738 1055.6824 1073.7692 1101.3047 1111.4773 1112.6047 1122.2274 1146.2012 1155.9405 1185.0558 1194.6480 1203.6519 1215.7860 1240.7016 1265.3264 1268.0089 1271.7356 1290.0664 1302.3656 1308.7177 1318.3720 1337.2825 1347.1379 1355.9680 1377.1503 1400.5032 1427.7739 1438.8921 1463.0724 1464.6126 1467.9996 1468.5248 1470.8877 1475.8509 1479.8827 1489.0403 1516.0889 1573.9275 1665.6614 1667.1834 2936.2399 2966.8003 2974.1934 2979.4765 2981.8651 2988.6688 3001.5545 3033.2640 3038.9296 3052.4287 3060.5033 3068.3357 3075.5833 3077.4675 3105.3184 3111.5462 3138.1990 3284.6000 3544.3372 3555.6129 2.5203 5.2182 5.0875 3.8004 4.0616 1.5887 5.2754 3.2527 3.5595 2.0004 3.8028 3.2012 1.1954 3.1242 2.7682 3.8915 4.6962 4.3233 1.2396 4.1731 3.8926 4.6897 3.9059 2.3728 2.5163 3.3487 3.9225 3.7558 2.8766 2.0727 2.1693 5.9000 4.0850 3.7312 1.8097 2.0764 1.2506 3.7012 1.8591 1.9303 3.7193 1.4747 3.2239 5.9012 2.7641 1.6223 1.7529 1.5351 1.4313 2.4059 2.4253 2.5483 2.6819 1.2498 1.5472 1.8538 2.0393 1.5369 1.8402 2.3109 1.9831 1.6625 1.4565 1.9634 1.3168 1.2937 1.3142 1.2532 1.2551 1.3828 1.5772 1.3876 1.2357 1.2367 2.2796 1.3410 1.0816 1.0543 1.0493 1.0865 1.0894 1.0743 1.0994 1.0449 2.7055 2.5147 5.6832 6.5420 1.0692 1.0396 1.0666 1.0316 1.0627 1.0643 1.0843 1.0883 1.0986 1.0969 1.0965 1.0957 1.1014 1.1053 1.0947 1.0932 1.1015 1.0821 1.0767 1.0658 0.0010 0.0002 0.0016 0.0041 0.0092 0.0046 0.0176 0.0226 0.0329 0.0220 0.0511 0.0514 0.0247 0.0754 0.0788 0.1311 0.1885 0.2420 0.0721 0.3093 0.3114 0.3935 0.3632 0.2536 0.2805 0.3916 0.5561 0.6945 0.5629 0.5133 0.5396 1.7266 1.2859 1.1890 0.7101 0.8445 0.5132 1.6471 0.8608 0.9035 1.8333 0.7293 1.6565 3.1439 1.5414 0.9138 1.0353 0.9384 0.9177 1.5798 1.6475 1.8210 1.9520 0.9115 1.1481 1.4349 1.6055 1.2716 1.5474 1.9726 1.7271 1.5078 1.3739 1.8599 1.2548 1.2685 1.3133 1.2646 1.2853 1.4570 1.6864 1.5032 1.3808 1.4291 2.7379 1.6358 1.3641 1.3325 1.3323 1.3805 1.3886 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