Gaussian 09 GINC-KIMIK2075 CBGUSER 000043943 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 156.13909999999998 0 1 AuxInfo=1/0/N:12,13,11,8,9,10,5,6,7,3,4,2,1/E:(1,2)(5,6)(8,9)(10,11)/rA:41CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s2;s6;s7;s5;s9;s10;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20151.inp" -scrdir="/scratch/" chk=000043943.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000043943 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 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 2 3 4 14 5 8 15 6 16 17 7 18 19 11 20 21 9 22 23 10 24 25 26 27 28 12 29 30 13 31 32 33 34 35 36 37 38 39 40 41 1.5658 1.552 1.5518 1.0996 1.5435 1.537 1.0976 1.5348 1.0953 1.096 1.5333 1.096 1.0943 1.5238 1.0953 1.095 1.5316 1.0965 1.0937 1.5315 1.0953 1.0969 1.0946 1.0951 1.0952 1.5209 1.0966 1.0966 1.5209 1.0965 1.0965 1.0951 1.0945 1.094 1.0946 1.0945 1.0945 1.0945 1.0945 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 3 3 4 1 1 1 5 5 8 1 1 1 6 6 16 1 1 1 7 7 18 2 2 2 11 11 20 3 3 3 9 9 22 4 4 4 10 10 24 2 2 2 26 26 27 6 6 6 12 12 29 7 7 7 13 13 31 5 5 5 33 33 34 9 9 9 36 36 37 10 10 10 39 39 40 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 13 13 13 3 4 14 4 14 14 5 8 15 8 15 15 6 16 17 16 17 17 7 18 19 18 19 19 11 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 26 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 112.2898 113.4408 106.6914 110.5358 106.7396 106.6779 113.1895 111.252 107.2834 111.2941 107.674 105.7151 113.7451 110.0461 109.7172 107.725 108.4227 106.9394 114.3696 110.5031 109.527 110.0242 105.6363 106.3713 113.4197 110.5584 109.8646 108.2735 107.5352 106.9392 113.133 109.2599 110.8561 109.6094 106.4649 107.3319 113.1697 110.113 109.1275 108.0275 109.195 107.0188 111.8836 110.8703 110.9461 107.6386 108.4642 106.8383 113.4787 109.2859 109.3894 108.636 108.9881 106.8481 113.4466 109.3948 109.3153 108.6034 109.0046 106.8644 109.9196 111.0911 111.6844 107.9585 107.3359 108.7065 110.8789 110.8888 110.3405 108.2984 108.1669 108.1696 110.8926 110.8608 110.3498 108.2991 108.1674 108.1737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3 3 3 4 4 4 14 14 14 2 2 2 4 4 4 14 14 14 2 2 2 3 3 3 14 14 14 1 1 1 8 8 8 15 15 15 1 1 1 5 5 5 15 15 15 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 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 5 8 15 5 8 15 5 8 15 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 11 20 21 11 20 21 11 20 21 26 27 28 26 27 28 26 27 28 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 33 34 35 33 34 35 33 34 35 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 69.1778 -57.0153 -172.1894 -57.0474 176.7596 61.5854 -174.2138 59.5932 -55.581 176.6068 55.638 -61.7644 -55.6114 -176.5801 66.0174 60.0272 -60.9415 -178.3439 -56.7933 68.0074 -175.1265 176.0582 -59.1412 57.725 60.381 -174.8183 -57.9522 178.7005 -59.4698 58.3287 -55.1289 66.7008 -175.5007 60.2941 -177.8762 -60.0777 77.115 -162.712 -44.1641 -50.1176 70.0555 -171.3966 -166.7438 -46.5707 71.9771 178.3497 -59.248 58.8392 -59.3914 63.0108 -178.9019 56.0044 178.4066 -63.5062 -176.1428 62.8454 -54.3428 58.8034 -62.2084 -179.3966 -55.6234 -176.6352 66.1767 -173.0162 -53.5927 67.9605 63.888 -176.6884 -55.1353 -51.3335 68.09 -170.3568 177.1454 55.7389 -60.9203 54.9382 -66.4683 176.8725 -60.8512 177.7423 61.0831 177.1843 55.7626 -60.9361 -60.6318 177.9464 61.2477 55.4221 -65.9997 177.3017 60.2571 -60.0904 -179.9216 -177.9732 61.6792 -58.1519 -61.9002 177.7522 57.9211 -60.2182 60.1207 179.9449 61.6457 -178.0154 -58.1912 177.7292 -61.9319 57.8924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 246 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 41 41 41 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= 9045 NPrTT= 43722 LenC2= 8363 LenP2D= 26892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.57D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00071 0.00128 0.00188 0.00301 0.00306 0.00310 0.00417 0.00446 0.00466 0.00497 0.00779 0.03330 0.03373 0.03463 0.03476 0.03484 0.03540 0.03589 0.03781 0.04098 0.04587 0.04658 0.04749 0.04769 0.04790 0.04853 0.04873 0.04957 0.05076 0.05118 0.05253 0.05420 0.05484 0.05531 0.05539 0.05577 0.05596 0.05620 0.05728 0.08142 0.08367 0.08444 0.08470 0.08573 0.08730 0.08791 0.10758 0.12153 0.12257 0.12277 0.12372 0.12452 0.12555 0.14494 0.15810 0.15961 0.15978 0.15990 0.16000 0.16003 0.16006 0.16008 0.16027 0.16179 0.16320 0.16727 0.18859 0.18995 0.19134 0.20469 0.20955 0.21740 0.21924 0.22756 0.23168 0.24576 0.28034 0.28494 0.28867 0.29194 0.29298 0.29353 0.30003 0.30074 0.30249 0.30456 0.31690 0.32920 0.33848 0.33965 0.34028 0.34061 0.34071 0.34082 0.34091 0.34141 0.34180 0.34196 0.34216 0.34224 0.34244 0.34272 0.34283 0.34293 0.34296 0.34301 0.34308 0.34314 0.34342 0.34364 0.34424 0.34563 0.34623 0.34699 0.34967 0.42711 RFO step: Lambda=-2.83726302D-08. 1 2 0.00086837 0.00000042 0.00000035 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.96488 2.94128 2.94115 2.10518 2.94109 2.92678 2.10126 2.92273 2.09576 2.09767 2.92353 2.09796 2.09626 2.91951 2.09522 2.09501 2.92166 2.09877 2.09665 2.92111 2.09643 2.09854 2.09173 2.08816 2.09075 2.91806 2.09643 2.09634 2.91817 2.09647 2.09645 2.08993 2.09174 2.08873 2.09118 2.09111 2.08941 2.09107 2.09124 2.08948 1.96767 1.95739 1.85494 1.94206 1.86750 1.86679 1.97150 1.94083 1.86524 1.94624 1.86546 1.86798 1.98534 1.91736 1.91001 1.88613 1.90652 1.85378 1.99999 1.91159 1.90643 1.90494 1.88710 1.84755 1.98772 1.90896 1.90786 1.90712 1.89297 1.85447 1.97654 1.90267 1.92140 1.90564 1.90077 1.85269 1.97260 1.92286 1.90508 1.89936 1.90624 1.85388 1.94347 1.94799 1.93503 1.87652 1.87978 1.87791 1.97132 1.90506 1.90472 1.91260 1.91255 1.85387 1.97238 1.90477 1.90439 1.91262 1.91229 1.85359 1.93892 1.93570 1.95257 1.87980 1.87480 1.87887 1.93645 1.93628 1.94814 1.87718 1.88137 1.88160 1.93688 1.93671 1.94785 1.87723 1.88130 1.88102 0.90325 -1.30041 2.94985 -1.30522 2.77430 0.74138 2.94379 0.74012 -1.29280 2.73989 0.62321 -1.40568 -1.32666 2.83985 0.81096 0.70682 -1.40986 2.84443 -1.29007 0.85710 2.87320 2.77088 -1.36514 0.65097 0.73697 2.88413 -1.38294 2.88337 -1.26053 0.76321 -1.19904 0.94024 2.96398 0.83690 2.97618 -1.28326 1.11369 -3.07224 -0.97895 -1.10386 0.99341 3.08669 -3.13826 -1.04100 1.05229 3.09699 -1.06111 0.96453 -1.05219 1.07289 3.09853 0.95745 3.08254 -1.17501 3.13256 1.00361 -1.02569 0.98183 -1.14713 3.10676 -1.02015 3.13407 1.10478 -3.09340 -1.00331 1.09472 1.04950 3.13958 -1.04557 -0.96499 1.12509 -3.06006 3.11652 0.98433 -1.03478 0.99309 -1.13910 3.12498 -1.02275 3.12824 1.10914 3.13591 1.00319 -1.01524 -1.00518 -3.13791 1.12685 1.01162 -1.12110 -3.13953 1.03843 -1.04713 3.13716 -3.11679 1.08083 -1.01806 -1.08906 3.10857 1.00967 -1.04441 1.04177 3.14004 1.08391 -3.11309 -1.01482 3.11117 -1.08583 1.01244 -0.00004 0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00004 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00012 0.00001 -0.00005 0.00001 -0.00001 0.00009 0.00005 0.00003 0.00013 0.00009 0.00011 0.00021 0.00017 0.00027 0.00030 0.00027 0.00029 0.00033 0.00029 0.00027 0.00031 0.00027 0.00045 0.00047 0.00051 0.00049 0.00051 0.00056 0.00043 0.00044 0.00049 -0.00014 -0.00014 -0.00006 -0.00004 -0.00004 0.00004 -0.00012 -0.00012 -0.00005 0.00011 0.00012 0.00013 0.00002 0.00003 0.00004 0.00003 0.00004 0.00005 0.00030 0.00027 0.00029 0.00027 0.00024 0.00027 0.00024 0.00021 0.00024 0.00002 0.00000 0.00000 -0.00006 -0.00007 -0.00008 -0.00004 -0.00006 -0.00007 0.00026 0.00025 0.00026 0.00028 0.00027 0.00029 0.00027 0.00026 0.00028 0.00015 0.00018 0.00015 0.00020 0.00023 0.00020 0.00016 0.00019 0.00016 -0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00004 0.00000 0.00000 -0.00002 0.00000 0.00004 0.00001 -0.00003 0.00003 -0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00005 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00017 0.00002 0.00013 0.00006 0.00001 -0.00012 0.00001 0.00000 0.00011 -0.00007 0.00006 0.00012 -0.00002 -0.00001 0.00001 -0.00008 -0.00003 -0.00018 -0.00003 0.00010 0.00005 0.00005 0.00003 0.00004 0.00001 -0.00005 0.00004 -0.00002 -0.00001 -0.00003 0.00003 -0.00001 0.00001 -0.00003 0.00003 0.00014 -0.00014 -0.00003 0.00001 0.00003 -0.00001 0.00004 -0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00006 -0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00002 0.00006 -0.00001 -0.00003 -0.00003 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00004 -0.00011 -0.00019 -0.00004 -0.00011 -0.00019 0.00002 -0.00004 -0.00012 0.00064 0.00057 0.00062 0.00048 0.00041 0.00046 0.00060 0.00053 0.00058 -0.00014 -0.00023 -0.00016 -0.00005 -0.00014 -0.00007 -0.00020 -0.00029 -0.00022 0.00004 0.00012 0.00008 0.00005 0.00013 0.00009 0.00014 0.00022 0.00018 0.00035 0.00037 0.00034 0.00042 0.00044 0.00041 0.00040 0.00042 0.00039 0.00056 0.00058 0.00063 0.00061 0.00063 0.00068 0.00054 0.00056 0.00061 -0.00088 -0.00089 -0.00078 -0.00075 -0.00075 -0.00064 -0.00083 -0.00084 -0.00073 0.00011 0.00012 0.00011 0.00005 0.00005 0.00004 0.00006 0.00006 0.00005 0.00022 0.00018 0.00021 0.00018 0.00014 0.00018 0.00016 0.00012 0.00016 -0.00014 -0.00017 -0.00017 -0.00022 -0.00024 -0.00025 -0.00021 -0.00024 -0.00025 0.00029 0.00029 0.00030 0.00031 0.00030 0.00032 0.00031 0.00030 0.00032 0.00010 0.00011 0.00009 0.00017 0.00019 0.00017 0.00012 0.00014 0.00011 2.96483 2.94129 2.94113 2.10517 2.94109 2.92682 2.10126 2.92273 2.09574 2.09767 2.92356 2.09797 2.09623 2.91955 2.09521 2.09502 2.92169 2.09876 2.09663 2.92107 2.09644 2.09853 2.09173 2.08814 2.09075 2.91806 2.09641 2.09634 2.91818 2.09646 2.09645 2.08992 2.09173 2.08871 2.09117 2.09110 2.08940 2.09107 2.09123 2.08947 1.96763 1.95722 1.85496 1.94219 1.86756 1.86681 1.97138 1.94084 1.86524 1.94635 1.86539 1.86805 1.98546 1.91734 1.91000 1.88614 1.90644 1.85375 1.99981 1.91156 1.90653 1.90499 1.88715 1.84757 1.98776 1.90897 1.90781 1.90716 1.89295 1.85446 1.97651 1.90271 1.92139 1.90565 1.90074 1.85272 1.97273 1.92272 1.90505 1.89937 1.90626 1.85387 1.94351 1.94797 1.93505 1.87653 1.87977 1.87789 1.97137 1.90504 1.90469 1.91261 1.91254 1.85387 1.97240 1.90483 1.90438 1.91259 1.91226 1.85358 1.93891 1.93569 1.95259 1.87981 1.87480 1.87887 1.93647 1.93627 1.94815 1.87718 1.88137 1.88158 1.93689 1.93670 1.94785 1.87725 1.88130 1.88101 0.90321 -1.30052 2.94966 -1.30526 2.77420 0.74119 2.94381 0.74008 -1.29292 2.74053 0.62378 -1.40506 -1.32618 2.84026 0.81142 0.70742 -1.40933 2.84502 -1.29020 0.85687 2.87305 2.77084 -1.36528 0.65090 0.73677 2.88384 -1.38316 2.88341 -1.26041 0.76329 -1.19899 0.94037 2.96407 0.83704 2.97641 -1.28308 1.11404 -3.07186 -0.97861 -1.10344 0.99385 3.08710 -3.13786 -1.04058 1.05268 3.09755 -1.06053 0.96516 -1.05158 1.07353 3.09921 0.95799 3.08310 -1.17440 3.13168 1.00272 -1.02646 0.98108 -1.14788 3.10612 -1.02098 3.13324 1.10405 -3.09329 -1.00320 1.09483 1.04954 3.13963 -1.04552 -0.96494 1.12515 -3.06000 3.11674 0.98450 -1.03457 0.99328 -1.13896 3.12516 -1.02259 3.12836 1.10929 3.13577 1.00302 -1.01542 -1.00540 -3.13815 1.12659 1.01141 -1.12134 -3.13978 1.03872 -1.04684 3.13746 -3.11649 1.08114 -1.01775 -1.08875 3.10887 1.00999 -1.04432 1.04188 3.14013 1.08408 -3.11290 -1.01466 3.11129 -1.08569 1.01255 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000009 0.003681 0.000868 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.848214e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 2 3 4 14 5 8 15 6 16 17 7 18 19 11 20 21 9 22 23 10 24 25 26 27 28 12 29 30 13 31 32 33 34 35 36 37 38 39 40 41 1.5689 1.5565 1.5564 1.114 1.5564 1.5488 1.1119 1.5466 1.109 1.11 1.5471 1.1102 1.1093 1.5449 1.1087 1.1086 1.5461 1.1106 1.1095 1.5458 1.1094 1.1105 1.1069 1.105 1.1064 1.5442 1.1094 1.1093 1.5442 1.1094 1.1094 1.1059 1.1069 1.1053 1.1066 1.1066 1.1057 1.1065 1.1066 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 3 3 4 1 1 1 5 5 8 1 1 1 6 6 16 1 1 1 7 7 18 2 2 2 11 11 20 3 3 3 9 9 22 4 4 4 10 10 24 2 2 2 26 26 27 6 6 6 12 12 29 7 7 7 13 13 31 5 5 5 33 33 34 9 9 9 36 36 37 10 10 10 39 39 40 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 13 13 13 3 4 14 4 14 14 5 8 15 8 15 15 6 16 17 16 17 17 7 18 19 18 19 19 11 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 26 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 112.7391 112.1502 106.2804 111.272 106.9999 106.9594 112.9586 111.2012 106.8704 111.5112 106.8829 107.0276 113.7514 109.8567 109.4355 108.0674 109.2354 106.2138 114.5909 109.526 109.2301 109.1452 108.123 105.8566 113.888 109.3752 109.3124 109.27 108.4592 106.2533 113.2472 109.0152 110.088 109.1849 108.9061 106.1513 113.0216 110.1719 109.1532 108.8256 109.2193 106.2193 111.3527 111.6119 110.8692 107.5167 107.7037 107.5964 112.9481 109.1521 109.1327 109.5839 109.5809 106.2188 113.009 109.1353 109.1134 109.5849 109.5661 106.2029 111.0918 110.9076 111.8743 107.7046 107.4181 107.6513 110.9505 110.9407 111.6201 107.5547 107.7946 107.8075 110.9752 110.9655 111.6037 107.5574 107.7903 107.7744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 3 3 3 4 4 4 14 14 14 2 2 2 4 4 4 14 14 14 2 2 2 3 3 3 14 14 14 1 1 1 8 8 8 15 15 15 1 1 1 5 5 5 15 15 15 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 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 5 8 15 5 8 15 5 8 15 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 11 20 21 11 20 21 11 20 21 26 27 28 26 27 28 26 27 28 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 33 34 35 33 34 35 33 34 35 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 51.7526 -74.5082 169.014 -74.7834 158.9559 42.4781 168.6665 42.4058 -74.072 156.984 35.7074 -80.5395 -76.0122 162.7113 46.4643 40.4975 -80.779 162.9741 -73.9153 49.1079 164.6224 158.76 -78.2168 37.2976 42.2255 165.2487 -79.2368 165.2049 -72.2233 43.7286 -68.7001 53.8718 169.8236 47.9508 170.5227 -73.5255 63.8095 -176.0261 -56.0897 -63.2463 56.9181 176.8545 -179.8091 -59.6447 60.2916 177.4445 -60.7969 55.2637 -60.2863 61.4723 177.5329 54.8579 176.6165 -67.323 179.4826 57.5024 -58.7675 56.2546 -65.7256 178.0045 -58.4506 179.5692 63.2993 -177.2387 -57.4856 62.723 60.1318 179.8849 -59.9065 -55.29 64.4631 -175.3283 178.5635 56.3977 -59.2886 56.9 -65.2658 179.0479 -58.5991 179.2351 63.5488 179.6745 57.4783 -58.1691 -57.5928 -179.7889 64.5636 57.9618 -64.2344 -179.8818 59.4976 -59.996 179.7459 -178.5791 61.9273 -58.3308 -62.3986 178.1079 57.8498 -59.8405 59.6889 179.9108 62.1036 -178.3671 -58.1451 178.2572 -62.2135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:12,13,11,8,9,10,5,6,7,3,4,2,1/E:(1,2)(5,6)(8,9)(10,11)/rA:41CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s2;s6;s7;s5;s9;s10;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.565806 0.000000 1.551996 2.589188 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0.72673 0.66968 0.90684 0.89382 0.92218 0.19502 0.16899 0.23015 1.17422 0.81433 0.72670 0.66980 0.88679 0.91984 0.91628 0.15496 0.22190 0.21731 0.52215 0.28985 0.52443 0.26660 0.52171 0.26045 0.52018 0.27795 0.52009 0.27209 0.52169 0.27969 0.52060 0.26687 0.52234 0.26100 0.51898 0.29300 0.52233 0.27154 0.52140 0.27815 0.51888 0.28902 0.51676 0.26347 0.51699 0.25747 0.51590 0.26746 0.51977 0.28409 0.51950 0.28093 0.51954 0.28577 0.51953 0.28116 0.51586 0.26928 0.51578 0.27361 0.51731 0.25503 0.51570 0.27426 0.51566 0.27271 0.51600 0.26662 0.51570 0.27267 0.51565 0.27332 0.51605 0.26665 0.0157 0.0603 -0.0298 0.0691 -88.3382 -88.0737 -85.8533 0.3474 -0.3099 0.1817 -0.9164 -0.6520 1.5685 0.3474 -0.3099 0.1817 -1.6586 3.1802 1.8085 -1.3543 -7.1173 -0.9966 -1.2467 1.1984 -0.3007 -1.4536 -3524.7070 -2197.4827 -379.3570 12.3189 -5.7134 24.7747 -3.9404 -4.2784 8.8902 -974.2214 -636.4675 -429.5612 -9.9228 1.8685 0.6102 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:12,13,11,8,9,10,5,6,7,3,4,2,1/E:(1,2)(5,6)(8,9)(10,11)/rA:41CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s2;s6;s7;s5;s9;s10;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.568945 0.000000 1.556457 2.602302 0.000000 1.556389 2.593316 2.569556 0.000000 2.605532 1.556359 3.046746 3.268113 0.000000 2.598811 3.953422 1.546642 3.262636 4.583856 0.000000 2.611460 3.278963 3.940887 1.547063 4.212181 4.461043 0.000000 2.572527 1.548787 3.239592 3.927379 2.566856 4.401515 4.463145 0.000000 3.980000 5.160104 2.582652 4.615919 5.485106 1.546079 5.922270 5.489429 0.000000 3.986148 4.652689 5.122927 2.579406 5.305278 5.509417 1.545787 5.947381 6.854697 0.000000 3.979312 2.599324 4.568580 4.522466 1.544940 6.103628 5.146089 3.186667 6.989499 6.132642 0.000000 5.174879 6.484021 3.961244 5.661280 6.959210 2.576141 6.791508 6.742519 1.544169 7.607351 8.474659 0.000000 5.188221 5.685735 6.464240 3.960055 6.470970 6.796948 2.576856 6.820311 8.205228 1.544229 7.094332 8.859643 0.000000 1.114013 2.163927 2.162746 2.162145 3.520527 2.668490 2.696413 2.628395 4.162023 4.174885 4.756113 5.130248 5.162145 0.000000 2.170384 1.111938 3.522528 2.662775 2.159592 4.750714 2.816239 2.154937 6.074513 4.125484 2.718229 7.322596 4.952393 2.551193 0.000000 2.196620 2.679600 1.109028 3.509929 3.015341 2.164712 4.786180 2.824264 2.810512 6.074172 4.408208 4.233819 7.355184 2.639944 3.750068 0.000000 2.191924 3.017286 1.110040 2.703741 2.923828 2.180713 4.231745 3.920291 2.786728 5.184167 4.446083 4.241100 6.640205 3.071263 3.893819 1.774714 0.000000 2.193153 2.749749 2.964697 1.110193 2.876727 3.908406 2.180026 4.260145 5.062772 2.791942 4.026593 6.234348 4.238233 3.075712 2.792671 3.829616 2.698953 0.000000 2.188643 3.529934 2.639332 1.109292 4.120967 2.832403 2.166004 4.747148 4.081141 2.792691 5.480617 4.945330 4.228398 2.619787 3.739489 3.724480 2.689684 1.770886 0.000000 2.947982 2.190094 2.816781 3.850451 1.108743 4.335618 5.008645 2.757466 4.968459 6.136398 2.178706 6.492613 7.387254 3.841183 3.077513 2.486913 2.618523 3.529849 4.509984 0.000000 2.724598 2.189195 3.123813 2.859273 1.108630 4.578430 3.901392 3.513286 5.453831 4.740287 2.168069 6.902375 6.015056 3.783328 2.576735 3.414523 2.689833 2.147623 3.623493 1.773819 0.000000 2.846162 4.120574 2.178285 3.718813 5.035547 1.110623 4.645018 4.249923 2.179998 5.825320 6.477990 2.794446 6.947245 2.473447 4.859421 2.496053 3.093566 4.546150 3.414145 4.833171 5.212749 0.000000 2.819513 4.345958 2.191314 2.928788 5.004965 1.109500 4.010798 5.045740 2.175540 4.829137 6.528417 2.802980 6.116883 2.880090 4.956415 3.090809 2.569416 3.630410 2.178402 4.940920 4.792928 1.774832 0.000000 2.854141 2.957072 4.353762 2.192673 3.908179 5.125690 1.109383 4.067488 6.600594 2.174149 4.555227 7.584382 2.794648 2.951507 2.167850 5.019266 4.671876 2.558815 3.092832 4.845216 3.754593 5.239091 4.859571 0.000000 2.848272 3.700621 4.123263 2.180357 4.892114 4.342568 1.110500 4.589477 5.857498 2.180096 5.881239 6.542326 2.804196 2.485141 3.317164 4.928227 4.643158 3.094748 2.511911 5.590048 4.743282 4.284920 3.873468 1.775430 0.000000 2.866665 2.207343 2.964138 4.371372 2.859803 4.051109 5.169425 1.106893 4.891477 6.647241 3.640456 6.163914 7.644477 2.969074 3.093857 2.211455 3.659265 4.696477 5.017934 2.599366 3.808814 3.905070 4.887082 4.944973 5.257962 0.000000 3.543967 2.209179 4.237189 4.755024 2.812673 5.476518 5.160509 1.105007 6.502854 6.581988 2.854088 7.793475 7.349107 3.663660 2.507304 3.753609 4.785725 4.932893 5.668166 3.063624 3.861865 5.345862 6.120929 4.568036 5.370777 1.783966 0.000000 2.796927 2.200833 3.627165 4.102094 3.531685 4.485741 4.362721 1.106379 5.693095 5.896711 4.157423 6.766507 6.604527 2.391540 2.501185 3.330682 4.495575 4.670421 4.861111 3.796168 4.362800 4.084691 5.062074 3.986113 4.232317 1.787205 1.784460 0.000000 4.268360 5.189439 2.796826 5.189749 5.437388 2.178650 6.516926 5.256954 1.109382 7.588615 6.854781 2.182564 8.927378 4.444730 6.202348 2.568268 3.074048 5.590639 4.847166 4.752053 5.588675 2.540538 3.090410 7.057347 6.463659 4.476509 6.196281 5.525220 0.000000 4.256648 5.380609 2.819155 4.659659 5.426390 2.178363 6.080103 5.928423 1.109335 6.851399 6.920177 2.182490 8.293040 4.683546 6.286594 3.164993 2.566356 4.883414 4.072217 4.882765 5.216856 3.093719 2.523741 6.781636 6.193446 5.366410 6.887307 6.287139 1.774492 0.000000 4.264496 5.223265 5.143924 2.800682 5.852447 5.255573 2.178192 6.510519 6.492169 1.109403 6.854050 7.080155 2.182645 4.428147 4.885194 6.185769 5.157342 3.099352 2.555291 6.551119 5.217546 5.630399 4.406494 3.089246 2.533430 7.078871 7.261496 6.445844 7.343083 6.447849 0.000000 4.262479 4.720107 5.323297 2.805766 5.052785 5.912353 2.177901 6.147926 7.162467 1.109393 5.751713 8.046164 2.182396 4.700590 4.186736 6.251005 5.175851 2.559693 3.123762 5.921284 4.332494 6.380253 5.288375 2.528891 3.093633 6.842891 6.684276 6.281846 7.862903 7.007370 1.774371 0.000000 4.784078 3.555882 5.157325 5.201649 2.199927 6.700178 5.935910 4.181569 7.421810 6.769688 1.105941 8.944659 7.791350 5.665935 3.739914 4.987454 4.821449 4.528430 6.075449 2.532824 2.489383 7.197545 7.118408 5.413592 6.756646 4.468787 3.845249 5.201478 7.264481 7.206684 7.443057 6.244296 0.000000 4.214840 2.849265 5.105537 4.491947 2.198318 6.588361 4.798630 3.584493 7.629319 5.659154 1.106899 9.063128 6.447978 4.911925 2.512425 5.112958 5.028843 3.982002 5.532654 3.105809 2.546781 6.922044 6.873216 4.046908 5.586301 4.287972 3.211512 4.369936 7.607728 7.578373 6.503640 5.237596 1.786867 0.000000 4.409597 2.903756 4.953195 5.220058 2.209293 6.456052 5.787833 2.913785 7.311688 6.915129 1.105307 8.781465 7.794943 5.015871 3.086558 4.572618 5.004340 4.894637 6.186257 2.542769 3.103851 6.685354 7.012886 5.132335 6.382093 3.309042 2.259369 3.878246 7.033951 7.363314 7.656532 6.645558 1.782315 1.785748 0.000000 5.326426 6.766469 4.289503 5.514829 7.278641 2.840156 6.542824 7.211857 2.197960 7.167330 8.820385 1.106607 8.385133 5.278966 7.494753 4.804329 4.488004 6.102676 4.641235 6.943863 7.082661 3.148341 2.613918 7.445338 6.277268 6.772057 8.290946 7.192903 3.108712 2.550126 6.510593 7.637122 9.296010 9.308692 9.231941 0.000000 5.339630 6.617617 4.277070 5.976237 7.288602 2.843879 6.958196 6.670372 2.197806 7.884212 8.770464 1.106566 9.022361 5.071907 7.427515 4.432994 4.799379 6.688636 5.342306 6.852769 7.364158 2.608504 3.171980 7.703789 6.551597 6.088795 7.725560 6.537138 2.546947 3.108439 7.408399 8.437912 9.342069 9.335038 8.971364 1.785426 0.000000 6.114862 7.345666 4.781958 6.617398 7.674677 3.540493 7.817580 7.564568 2.205696 8.596872 9.166875 1.105667 9.887690 6.146336 8.241190 4.931772 4.921190 7.094758 5.897472 7.095264 7.609189 3.814673 3.817053 8.602174 7.618767 6.887511 8.576409 7.660916 2.533595 2.530501 8.043042 8.973056 9.547904 9.830680 9.458028 1.787433 1.787547 0.000000 5.351977 5.979810 6.615234 4.282769 6.969410 6.755886 2.844203 6.947079 8.192432 2.198283 7.679059 8.701053 1.106549 5.098252 5.293409 7.488574 6.944244 4.803546 4.446242 7.830615 6.624931 6.750223 6.060066 3.158058 2.618610 7.748118 7.540610 6.563776 8.924982 8.407571 2.548684 3.108716 8.465479 7.086136 8.282884 8.206648 8.745355 9.761311 0.000000 5.349101 5.541466 6.755430 4.285229 6.307374 7.280685 2.842908 6.604665 8.735584 2.198225 6.705926 9.507718 1.106636 5.336624 4.650811 7.541647 6.957213 4.471598 4.797052 7.307322 5.947602 7.389921 6.731794 2.607251 3.165652 7.530190 6.981208 6.400019 9.358946 8.845914 3.108908 2.549015 7.425575 5.936481 7.350973 9.131003 9.637386 10.544736 1.785466 0.000000 6.124722 6.651605 7.313312 4.779082 7.305645 7.596524 3.540822 7.855960 8.933411 2.205571 7.897208 9.531666 1.105703 6.169784 5.932608 8.254089 7.382108 4.920976 4.918040 8.220401 6.738067 7.821765 6.828892 3.811349 3.821245 8.662133 8.373198 7.685838 9.718931 8.934383 2.532278 2.531124 8.503686 7.220449 8.666010 8.966702 9.758750 10.527096 1.787367 1.787256 0.000000 0.5902934 0.3994138 0.2646190 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= 182 182 182 182 182 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 9045 NPrTT= 43722 LenC2= 8327 LenP2D= 26625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.03D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -510.983378984795 -511.131755193708 -0.148376208913 -511.437778142930 -0.306022949222 -511.437814599842 -0.000036456912 -511.438883596804 -0.001068996962 -511.438890239261 -0.000006642457 -511.439386542250 -0.000496302989 -511.439387089773 -0.000000547523 -511.439387118709 -0.000000028936 -511.439387196030 -0.000000077321 -511.439387196553 -0.000000000522 -511.439387196651 -0.000000000098 -511.439387196673 -0.000000000022 -511.439387197 13 5.091134585688e+02 -2.890520013591e+03 1.017015807456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626296. IVT= 124652 IEndB= 124652 NGot= 402653184 MDV= 251296397 LenX= 251296397 LenY= 251261360 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.17006837e-03 2.37430164e-02 -1.17406946e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001163148 -0.000976189 -0.008720927 -0.007488495 0.003220703 -0.001829830 0.003294896 0.006640876 0.001061546 0.003849381 -0.002550260 0.007446854 0.001080312 0.001705009 0.004466384 -0.003018841 -0.002576051 -0.004107942 0.001153095 -0.001390877 -0.004555612 0.001892124 -0.000527491 0.000725442 0.000946145 -0.004502790 0.003281351 -0.003712841 -0.000848560 0.000260370 0.001075221 -0.003370860 -0.003075864 -0.002182749 0.001669158 -0.000522334 0.002713503 0.001262949 -0.000114211 0.000020165 0.001588138 0.009114012 0.008012544 0.003568395 0.001998270 -0.002265328 -0.006483249 0.003619291 0.000693418 -0.003107670 -0.007980075 0.000136986 -0.002060563 -0.008112746 -0.007293934 0.004869438 0.000254287 -0.007841223 0.000299354 -0.003257495 0.001920380 0.007688633 -0.003494329 -0.000423715 0.003593253 0.008067610 0.005242024 0.006685595 -0.002392563 0.005976496 -0.006692790 0.000454688 0.000109480 0.000403330 0.008526751 -0.005934415 -0.003051401 -0.002652228 0.003755048 -0.005225303 0.000733288 -0.003633498 0.002684367 0.006132021 -0.002851533 -0.007870299 0.002544689 0.001336030 -0.003563108 -0.007304544 -0.006646149 0.005655181 -0.000488738 -0.001136218 -0.001077658 -0.008193382 0.003283607 -0.002683796 -0.006352719 0.006454202 -0.000333595 0.004423161 -0.001783129 -0.005816564 0.003135712 0.001758047 0.007007876 -0.002925546 -0.001291003 0.002958401 0.006843033 -0.007346679 0.000610685 -0.002190233 0.000841812 0.001437959 0.007404325 0.006101142 -0.004825654 0.000049803 0.004366839 0.005985430 -0.002271568 0.009114012 0.004342642 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -511.445547400022 -511.445682188932 -0.000134788910 -511.446157011335 -0.000474822403 -511.446157923212 -0.000000911877 -511.446157928641 -0.000000005429 -511.446158038943 -0.000000110302 -511.446158039473 -0.000000000530 -511.446158039634 -0.000000000161 -511.446158039638 -0.000000000003 -511.446158040 9 5.084008781139e+02 -2.866150833024e+03 1.005251228653e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626296. IVT= 124652 IEndB= 124652 NGot= 402653184 MDV= 251296397 LenX= 251296397 LenY= 251261360 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= 17391 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 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 -9.889317 -9.887212 -9.884580 -9.884178 -9.881516 -9.881106 -9.880957 -9.878931 -9.878483 -9.876525 -9.876279 -9.875920 -9.873076 -0.741232 -0.706941 -0.705520 -0.672719 -0.640226 -0.638649 -0.594963 -0.559460 -0.551148 -0.521924 -0.510422 -0.507244 -0.469283 -0.414372 -0.411714 -0.398997 -0.390652 -0.383623 -0.372280 -0.364945 -0.358848 -0.353067 -0.343148 -0.335371 -0.328471 -0.326438 -0.316178 -0.306177 -0.302564 -0.298085 -0.288515 -0.286646 -0.281019 -0.280170 -0.276538 -0.271939 -0.266594 -0.252867 -0.247086 -0.243650 0.081530 0.083883 0.092461 0.096531 0.099540 0.105207 0.113054 0.116369 0.118106 0.126834 0.133919 0.135094 0.142874 0.154972 0.155780 0.157444 0.159709 0.167014 0.172289 0.177307 0.180019 0.182435 0.184697 0.186778 0.191177 0.196000 0.197201 0.202392 0.207230 0.211115 0.216046 0.221244 0.223381 0.228598 0.240877 0.245326 0.253029 0.255787 0.256858 0.270059 0.279157 0.281116 0.286801 0.289873 0.303684 0.309614 0.314774 0.315930 0.325593 0.329908 0.336709 0.339755 0.357508 0.365018 0.379283 0.379885 0.392160 0.400590 0.407854 0.418513 0.438876 0.440812 0.445512 0.455943 0.481050 0.482628 0.495060 0.504947 0.516865 0.524875 0.531551 0.540071 0.564497 0.598722 0.606161 0.667392 0.699569 0.741953 0.759273 0.790361 0.866667 0.873363 0.903208 0.915922 0.929857 0.945125 0.963728 0.973914 0.995460 1.005907 1.014877 1.024251 1.030069 1.048702 1.063022 1.070945 1.083374 1.087462 1.092748 1.096020 1.106449 1.117960 1.132563 1.140778 1.150952 1.177455 1.181884 1.204711 1.214746 1.232650 1.236822 1.257086 1.262621 1.296323 1.324952 1.372176 1.390359 1.434668 1.496404 1.515275 22.471367 22.534448 22.557466 22.604250 22.618618 22.628115 22.658965 22.665030 22.679992 22.682595 22.708906 22.719062 22.728365 15.959169 15.958555 15.958885 15.958902 15.958299 15.958191 15.957977 15.957270 15.957350 15.957708 15.957700 15.957406 15.956786 1.285387 1.328836 1.332043 1.361076 1.368548 1.381714 1.400809 1.368076 1.405027 1.320076 1.221197 1.219552 1.213124 0.849415 0.880079 0.937695 0.941309 0.994911 0.987079 0.980351 1.006419 1.008399 1.139724 1.080523 1.117269 1.045313 1.135283 1.129001 1.099013 1.163055 1.216719 1.153104 1.166810 1.157252 1.132398 1.089902 1.139386 1.246252 1.368055 1.376064 0.993662 0.990969 0.998478 1.027411 1.044121 1.018773 1.027797 1.050299 1.082179 1.046022 0.993184 1.030323 1.106737 1.180726 0.904201 1.022253 0.935279 1.129368 1.238277 1.077086 1.036714 1.125047 0.988498 0.972166 1.131588 1.164861 1.094114 1.105745 1.161097 1.131052 1.192802 1.224595 1.284763 1.268713 1.288642 1.402993 1.376602 1.624120 1.296966 1.369509 1.226737 1.250957 1.443996 1.553357 1.303177 1.487198 1.406634 1.297405 1.449786 1.348191 1.571007 1.376021 1.629881 1.605019 1.959983 1.664937 2.021036 1.757599 1.816260 1.894963 2.165517 2.268201 1.921141 2.046984 2.452816 2.209107 2.343957 2.358084 2.259451 1.939406 2.085159 2.028275 1.761224 2.093492 2.063477 1.749535 1.854795 1.970197 1.847744 2.237023 3.087858 3.107943 3.043683 3.088018 2.969756 3.104061 3.013831 3.023064 3.074375 2.901958 2.982631 2.744328 2.504405 2.701509 2.688043 2.737993 2.581741 2.584901 2.705572 2.660529 2.586528 2.651567 2.711683 2.757796 2.690773 2.640170 2.541398 2.563516 2.615192 2.698894 2.655093 2.701230 2.661918 2.616814 2.636037 2.831668 2.868353 2.876547 2.833967 2.966116 57.419468 57.415814 57.414606 57.409338 57.401623 57.401668 57.388585 57.383389 57.377377 57.379413 57.388004 57.386437 57.387409 5.084008781139D+02 PT6808.100S 2017-05-11T15:47:46.000+02:00 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 38 39 40 41 C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.005636 -0.011366 -0.473934 -0.468366 -0.426895 -0.375113 -0.382164 -0.805918 -0.373161 -0.367248 -0.728926 -0.701952 -0.702115 0.187995 0.208969 0.217837 0.201869 0.207816 0.198624 0.212532 0.216657 0.188023 0.206125 0.200454 0.192096 0.219763 0.225544 0.216637 0.196135 0.199572 0.194690 0.199314 0.214864 0.210608 0.227663 0.210035 0.211627 0.217378 0.211632 0.211030 0.217301 0.00000 -9.88111 -9.88096 -9.87893 -9.87848 -9.87652 -9.87628 -9.87592 -9.87308 -0.74123 -0.70694 -0.70552 -0.67272 -0.64023 -0.63865 -0.59496 -0.55946 -0.55115 -0.52192 -0.51042 -0.50724 -0.46928 -0.41437 -0.41171 -0.39900 -0.39065 -0.38362 -0.37228 -0.36495 -0.35885 -0.35307 -0.34315 -0.33537 -0.32847 -0.32644 -0.31618 -0.30618 -0.30256 -0.29808 -0.28852 -0.28665 -0.28102 -0.28017 -0.27654 -0.27194 -0.26659 -0.25287 -0.24709 -0.24365 0.08153 0.08388 0.09246 0.09653 0.09954 0.10521 0.11305 0.11637 0.11811 0.12683 0.13392 0.13509 0.14287 0.15497 0.15578 0.15744 0.15971 0.16701 0.17229 0.17731 0.18002 0.18244 0.18470 0.18678 0.19118 0.19600 0.19720 0.20239 0.20723 0.21111 0.21605 0.22124 0.22338 0.22860 0.24088 0.24533 0.25303 0.25579 0.25686 0.27006 0.27916 0.28112 0.28680 0.28987 0.30368 0.30961 0.31477 0.31593 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.17436 0.81402 0.71991 0.60501 0.85344 0.85730 0.89059 -0.02102 -0.01512 0.07903 1.17437 0.81407 0.72220 0.58569 0.89475 0.85547 0.84909 0.11593 0.01136 0.01303 1.17430 0.81415 0.72139 0.65439 0.86608 0.88780 0.90158 0.07731 0.15783 0.18547 1.17430 0.81413 0.72203 0.64884 0.88199 0.88892 0.88225 0.12656 0.14686 0.16559 1.17430 0.81424 0.72363 0.62151 0.89199 0.88078 0.87966 0.14001 0.11962 0.13554 1.17431 0.81419 0.72328 0.62169 0.86394 0.88926 0.89676 0.06464 0.15459 0.17075 1.17431 0.81423 0.72474 0.61029 0.88373 0.88534 0.88152 0.11059 0.12281 0.15108 1.17426 0.81429 0.72365 0.70600 0.90930 0.90326 0.88975 0.23105 0.21078 0.19163 1.17431 0.81428 0.72435 0.60719 0.86023 0.88821 0.90035 0.07350 0.13486 0.17528 1.17431 0.81428 0.72434 0.60735 0.87844 0.88561 0.88483 0.09800 0.13372 0.15017 1.17426 0.81433 0.72307 0.69684 0.89011 0.89380 0.91616 0.18800 0.18716 0.23817 1.17426 0.81436 0.72491 0.68481 0.89733 0.89072 0.91049 0.19426 0.18524 0.22282 1.17426 0.81436 0.72482 0.68508 0.88841 0.90936 0.90080 0.18008 0.21924 0.20333 0.51561 0.32613 0.51762 0.30366 0.51539 0.29497 0.51482 0.28740 0.51455 0.29711 0.51504 0.29222 0.51537 0.28081 0.51622 0.28326 0.51344 0.30115 0.51503 0.29467 0.51492 0.29709 0.51332 0.30062 0.51184 0.28034 0.51233 0.27158 0.51146 0.27655 0.51419 0.29316 0.51412 0.29069 0.51414 0.29304 0.51416 0.29108 0.51118 0.27384 0.51089 0.28145 0.51231 0.27332 0.51100 0.27952 0.51095 0.27924 0.51143 0.27353 0.51097 0.27885 0.51092 0.27947 0.51142 0.27364 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.042483 -0.035960 -0.440296 -0.451475 -0.381278 -0.373415 -0.358638 -0.753968 -0.352552 -0.351047 -0.721880 -0.699214 -0.699758 0.158255 0.178723 0.189647 0.197779 0.188338 0.192740 0.203820 0.200516 0.185416 0.190305 0.187992 0.186057 0.207821 0.216093 0.211990 0.192650 0.195191 0.192816 0.194765 0.214979 0.207658 0.214373 0.209485 0.209804 0.215040 0.210187 0.209609 0.214948 0.00000 9.85655654e-04 1.83620128e-02 -2.31757890e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0025 0.0467 -0.0589 0.0752 -88.0284 -87.8099 -86.9586 0.2339 -0.2589 -0.0938 -0.4294 -0.2110 0.6404 0.2339 -0.2589 -0.0938 -0.2767 2.0744 5.0226 -2.8120 -5.5906 -0.2013 -1.4421 1.0090 0.7014 -0.7336 -3519.9690 -2316.4956 -437.5291 -18.0790 -18.6850 -19.5800 -59.1126 -23.7500 -40.7442 -992.8229 -656.5592 -463.0502 -32.9114 -5.2607 -12.8634 0 -511.446158 7.306E-9 1.076E-5 -0.3192499,-0.1568617,0.4761116,0.1739285,-0.192449,-0.0697068 C01 [X(C13H28)] 0.0009857 0.018362 -0.0231758 @ 0.000009993 -0.000011316 0.000008002 0.000021577 0.000021348 0.000011684 -0.000005271 -0.000014791 0.000017804 -0.000006227 -0.000013423 -0.000004929 -0.000002642 0.000018844 0.000001044 -0.000003420 -0.000016626 -0.000005581 -0.000002035 0.000025030 -0.000005809 -0.000002021 0.000008739 0.000028127 -0.000011050 -0.000006603 0.000002231 -0.000012313 -0.000004725 -0.000002656 0.000022184 -0.000016479 0.000010880 -0.000009721 -0.000007917 -0.000014028 -0.000002126 0.000020069 -0.000006657 0.000008102 0.000000462 -0.000006075 0.000002745 0.000009057 -0.000009901 0.000003019 0.000002490 -0.000003634 0.000001417 -0.000008989 0.000004927 -0.000002757 -0.000013491 -0.000003395 0.000002997 -0.000008908 -0.000007048 0.000007938 0.000004355 0.000016288 0.000001852 0.000002908 0.000005449 -0.000000598 -0.000001703 -0.000009867 -0.000011262 -0.000011505 -0.000009959 -0.000006414 0.000000232 -0.000007616 -0.000001647 0.000009103 -0.000012351 0.000006126 0.000002337 0.000018935 0.000003781 0.000019320 0.000017971 0.000002703 0.000005144 0.000008475 0.000004086 -0.000004405 -0.000001268 0.000002672 -0.000017823 0.000002037 -0.000002748 0.000000863 -0.000014588 -0.000005548 0.000003146 -0.000005594 0.000010391 -0.000004623 0.000024790 0.000004682 0.000003072 0.000015430 0.000013429 0.000004908 0.000011351 -0.000010894 -0.000017684 -0.000010762 -0.000004379 -0.000005834 -0.000011906 -0.000001845 -0.000014532 -0.000002026 -0.000005659 0.000012910 -0.000020944 -0.000009304 0.000019933 -0.000014200 -0.000009812 0.000007108 -0.000014632 156.13909999999998 AuxInfo=1/0/N:12,13,11,8,9,10,5,6,7,3,4,2,1/E:(1,2)(5,6)(8,9)(10,11)/rA:41CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s2;s6;s7;s5;s9;s10;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000043943 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H28)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.13909999999998 0 1 AuxInfo=1/0/N:12,13,11,8,9,10,5,6,7,3,4,2,1/E:(1,2)(5,6)(8,9)(10,11)/rA:41CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s2;s6;s7;s5;s9;s10;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3813.inp" -scrdir="/scratch/" chk=000043943-Freq.chk nprocshared=8 mem=31GB #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 000043943 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 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000221 0.000057 0.116637 0.027034 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.775583e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 841.0525830156 186 424 186 53 53 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 41 41 41 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 0 0 0 156.13909999999998 AuxInfo=1/0/N:12,13,11,8,9,10,5,6,7,3,4,2,1/E:(1,2)(5,6)(8,9)(10,11)/rA:41CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s2;s6;s7;s5;s9;s10;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.568945 0.000000 1.556457 2.602302 0.000000 1.556388 2.593317 2.569555 0.000000 2.605532 1.556359 3.046746 3.268113 0.000000 2.598811 3.953422 1.546643 3.262636 4.583855 0.000000 2.611461 3.278964 3.940888 1.547063 4.212181 4.461043 0.000000 2.572526 1.548786 3.239592 3.927379 2.566856 4.401516 4.463145 0.000000 3.980000 5.160104 2.582652 4.615919 5.485105 1.546078 5.922269 5.489429 0.000000 3.986149 4.652689 5.122927 2.579406 5.305279 5.509418 1.545787 5.947380 6.854697 0.000000 3.979311 2.599323 4.568579 4.522466 1.544940 6.103628 5.146089 3.186667 6.989499 6.132642 0.000000 5.174879 6.484020 3.961244 5.661280 6.959210 2.576141 6.791508 6.742519 1.544169 7.607352 8.474659 0.000000 5.188221 5.685735 6.464240 3.960056 6.470970 6.796948 2.576856 6.820311 8.205228 1.544229 7.094331 8.859643 0.000000 1.114014 2.163927 2.162746 2.162145 3.520526 2.668490 2.696413 2.628395 4.162023 4.174885 4.756113 5.130248 5.162146 0.000000 2.170384 1.111939 3.522528 2.662775 2.159593 4.750714 2.816238 2.154937 6.074513 4.125483 2.718230 7.322596 4.952392 2.551193 0.000000 2.196620 2.679600 1.109028 3.509928 3.015341 2.164712 4.786181 2.824264 2.810512 6.074173 4.408208 4.233819 7.355184 2.639943 3.750069 0.000000 2.191923 3.017286 1.110039 2.703740 2.923828 2.180713 4.231745 3.920290 2.786728 5.184166 4.446083 4.241100 6.640204 3.071263 3.893819 1.774714 0.000000 2.193153 2.749749 2.964696 1.110194 2.876727 3.908406 2.180026 4.260145 5.062771 2.791943 4.026593 6.234348 4.238233 3.075713 2.792671 3.829616 2.698953 0.000000 2.188643 3.529934 2.639332 1.109291 4.120967 2.832403 2.166004 4.747147 4.081140 2.792691 5.480617 4.945330 4.228398 2.619786 3.739488 3.724480 2.689683 1.770886 0.000000 2.947981 2.190094 2.816781 3.850451 1.108743 4.335618 5.008645 2.757467 4.968459 6.136398 2.178706 6.492613 7.387254 3.841183 3.077514 2.486913 2.618523 3.529848 4.509984 0.000000 2.724598 2.189195 3.123812 2.859274 1.108630 4.578430 3.901392 3.513285 5.453830 4.740288 2.168069 6.902374 6.015056 3.783328 2.576735 3.414523 2.689833 2.147624 3.623493 1.773818 0.000000 2.846162 4.120574 2.178286 3.718813 5.035547 1.110623 4.645019 4.249923 2.179998 5.825321 6.477990 2.794446 6.947246 2.473447 4.859422 2.496052 3.093566 4.546151 3.414144 4.833171 5.212749 0.000000 2.819513 4.345958 2.191315 2.928788 5.004965 1.109500 4.010798 5.045740 2.175540 4.829138 6.528417 2.802980 6.116883 2.880090 4.956415 3.090809 2.569416 3.630410 2.178402 4.940920 4.792929 1.774832 0.000000 2.854141 2.957072 4.353762 2.192674 3.908179 5.125690 1.109383 4.067487 6.600594 2.174149 4.555226 7.584382 2.794648 2.951507 2.167849 5.019266 4.671876 2.558815 3.092832 4.845216 3.754593 5.239091 4.859572 0.000000 2.848273 3.700622 4.123264 2.180357 4.892114 4.342569 1.110500 4.589476 5.857498 2.180096 5.881239 6.542326 2.804196 2.485141 3.317163 4.928227 4.643158 3.094749 2.511911 5.590048 4.743283 4.284921 3.873469 1.775430 0.000000 2.866664 2.207343 2.964137 4.371371 2.859802 4.051109 5.169425 1.106894 4.891477 6.647241 3.640456 6.163913 7.644477 2.969074 3.093857 2.211455 3.659264 4.696477 5.017933 2.599367 3.808813 3.905069 4.887082 4.944973 5.257961 0.000000 3.543967 2.209179 4.237189 4.755024 2.812672 5.476518 5.160509 1.105007 6.502855 6.581988 2.854087 7.793475 7.349107 3.663660 2.507305 3.753610 4.785724 4.932894 5.668165 3.063624 3.861865 5.345862 6.120929 4.568035 5.370777 1.783967 0.000000 2.796927 2.200833 3.627165 4.102095 3.531684 4.485741 4.362721 1.106378 5.693096 5.896711 4.157423 6.766507 6.604528 2.391540 2.501186 3.330682 4.495574 4.670422 4.861111 3.796169 4.362799 4.084691 5.062075 3.986114 4.232317 1.787205 1.784460 0.000000 4.268360 5.189439 2.796826 5.189748 5.437387 2.178650 6.516926 5.256954 1.109382 7.588616 6.854781 2.182563 8.927378 4.444730 6.202349 2.568267 3.074048 5.590639 4.847166 4.752053 5.588675 2.540537 3.090409 7.057347 6.463659 4.476509 6.196282 5.525220 0.000000 4.256648 5.380610 2.819155 4.659659 5.426390 2.178363 6.080103 5.928424 1.109335 6.851399 6.920177 2.182490 8.293040 4.683546 6.286594 3.164993 2.566357 4.883414 4.072217 4.882765 5.216857 3.093719 2.523741 6.781636 6.193446 5.366410 6.887307 6.287140 1.774492 0.000000 4.264496 5.223266 5.143924 2.800682 5.852447 5.255573 2.178192 6.510519 6.492169 1.109404 6.854050 7.080154 2.182646 4.428147 4.885194 6.185769 5.157342 3.099352 2.555292 6.551119 5.217547 5.630399 4.406494 3.089247 2.533431 7.078871 7.261497 6.445844 7.343083 6.447849 0.000000 4.262479 4.720107 5.323297 2.805767 5.052785 5.912353 2.177901 6.147925 7.162466 1.109394 5.751712 8.046164 2.182396 4.700590 4.186736 6.251005 5.175851 2.559693 3.123762 5.921284 4.332494 6.380253 5.288375 2.528892 3.093633 6.842891 6.684276 6.281846 7.862903 7.007370 1.774372 0.000000 4.784077 3.555882 5.157325 5.201649 2.199928 6.700178 5.935910 4.181569 7.421810 6.769689 1.105941 8.944659 7.791350 5.665935 3.739914 4.987455 4.821449 4.528430 6.075449 2.532825 2.489384 7.197545 7.118409 5.413592 6.756646 4.468788 3.845248 5.201478 7.264481 7.206685 7.443058 6.244296 0.000000 4.214840 2.849266 5.105537 4.491948 2.198319 6.588361 4.798630 3.584494 7.629319 5.659154 1.106900 9.063127 6.447977 4.911925 2.512426 5.112959 5.028843 3.982002 5.532654 3.105809 2.546781 6.922045 6.873216 4.046908 5.586301 4.287973 3.211512 4.369937 7.607728 7.578373 6.503640 5.237596 1.786866 0.000000 4.409597 2.903756 4.953195 5.220058 2.209292 6.456052 5.787833 2.913786 7.311688 6.915129 1.105307 8.781465 7.794943 5.015871 3.086559 4.572618 5.004340 4.894638 6.186257 2.542769 3.103851 6.685354 7.012886 5.132335 6.382093 3.309043 2.259369 3.878246 7.033951 7.363314 7.656532 6.645558 1.782314 1.785749 0.000000 5.326426 6.766468 4.289503 5.514828 7.278640 2.840155 6.542824 7.211856 2.197959 7.167330 8.820384 1.106606 8.385133 5.278965 7.494752 4.804328 4.488004 6.102675 4.641234 6.943863 7.082661 3.148340 2.613917 7.445338 6.277268 6.772056 8.290945 7.192903 3.108711 2.550126 6.510592 7.637121 9.296010 9.308691 9.231940 0.000000 5.339630 6.617617 4.277070 5.976236 7.288601 2.843879 6.958196 6.670372 2.197806 7.884212 8.770464 1.106566 9.022361 5.071907 7.427516 4.432994 4.799379 6.688636 5.342306 6.852769 7.364158 2.608503 3.171980 7.703789 6.551598 6.088794 7.725560 6.537138 2.546947 3.108439 7.408399 8.437912 9.342070 9.335038 8.971364 1.785426 0.000000 6.114862 7.345666 4.781959 6.617398 7.674678 3.540493 7.817580 7.564569 2.205697 8.596873 9.166875 1.105668 9.887691 6.146337 8.241191 4.931772 4.921190 7.094758 5.897472 7.095264 7.609189 3.814673 3.817053 8.602174 7.618768 6.887511 8.576410 7.660917 2.533595 2.530501 8.043042 8.973056 9.547904 9.830681 9.458029 1.787433 1.787547 0.000000 5.351977 5.979810 6.615234 4.282769 6.969410 6.755886 2.844203 6.947078 8.192431 2.198283 7.679058 8.701053 1.106549 5.098253 5.293409 7.488574 6.944244 4.803546 4.446242 7.830615 6.624931 6.750223 6.060066 3.158059 2.618610 7.748117 7.540610 6.563776 8.924982 8.407571 2.548684 3.108716 8.465479 7.086136 8.282884 8.206648 8.745355 9.761311 0.000000 5.349100 5.541466 6.755430 4.285229 6.307374 7.280685 2.842908 6.604664 8.735583 2.198224 6.705925 9.507718 1.106635 5.336624 4.650810 7.541647 6.957212 4.471598 4.797052 7.307322 5.947602 7.389921 6.731795 2.607251 3.165652 7.530190 6.981207 6.400019 9.358946 8.845913 3.108908 2.549015 7.425575 5.936481 7.350973 9.131002 9.637386 10.544736 1.785466 0.000000 6.124722 6.651605 7.313311 4.779082 7.305645 7.596524 3.540821 7.855959 8.933410 2.205571 7.897207 9.531665 1.105703 6.169784 5.932607 8.254088 7.382107 4.920976 4.918040 8.220401 6.738067 7.821765 6.828892 3.811349 3.821245 8.662132 8.373197 7.685838 9.718930 8.934383 2.532278 2.531124 8.503686 7.220448 8.666010 8.966701 9.758749 10.527096 1.787367 1.787256 0.000000 C13H28 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:12,13,11,8,9,10,5,6,7,3,4,2,1/E:(1,2)(5,6)(8,9)(10,11)/rA:41CCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s2;s6;s7;s5;s9;s10;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5902934 0.3994139 0.2646191 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= 9045 NPrTT= 43722 LenC2= 8327 LenP2D= 26625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.03D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -511.017132396936 -511.153985549850 -0.136853152914 -511.444745714673 -0.290760164823 -511.444736324656 0.000009390017 -511.445603846362 -0.000867521706 -511.445667160172 -0.000063313809 -511.446139829101 -0.000472668929 -511.446140903138 -0.000001074037 -511.446140901609 0.000000001528 -511.446141029272 -0.000000127663 -511.446141030560 -0.000000001288 -511.446141030704 -0.000000000144 -511.446141030707 -0.000000000003 -511.446141031 13 5.084009067436e+02 -2.866150917283e+03 1.005251286493e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626988. IVT= 125344 IEndB= 125344 NGot= 4160749568 MDV= 4009392089 LenX= 4009392089 LenY= 4009357052 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= 17391 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 4160748968 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154513368. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 7.05D-15 1.00D-09 XBig12= 1.15D+02 1.96D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 7.05D-15 1.00D-09 XBig12= 1.04D+01 3.05D-01. 123 vectors produced by pass 2 Test12= 7.05D-15 1.00D-09 XBig12= 2.33D-02 1.03D-02. 120 vectors produced by pass 3 Test12= 7.05D-15 1.00D-09 XBig12= 2.21D-06 9.39D-05. 37 vectors produced by pass 4 Test12= 7.05D-15 1.00D-09 XBig12= 7.84D-11 7.46D-07. 3 vectors produced by pass 5 Test12= 7.05D-15 1.00D-09 XBig12= 2.19D-15 4.80D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 529 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.413 -1.883 147.567 0.754 -0.128 123.483 214.836 -0.260 214.719 1.032 0.154 210.242 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1623.200S 2017-05-11T15:51:22.000+02:00 -9.88931 -9.88721 -9.88458 -9.88418 -9.88151 -9.88111 -9.88095 -9.87893 -9.87848 -9.87653 -9.87628 -9.87592 -9.87308 -0.74123 -0.70694 -0.70552 -0.67272 -0.64023 -0.63865 -0.59496 -0.55946 -0.55115 -0.52192 -0.51042 -0.50724 -0.46928 -0.41437 -0.41172 -0.39899 -0.39065 -0.38363 -0.37228 -0.36495 -0.35885 -0.35307 -0.34315 -0.33537 -0.32847 -0.32644 -0.31618 -0.30618 -0.30256 -0.29808 -0.28851 -0.28665 -0.28102 -0.28017 -0.27654 -0.27194 -0.26659 -0.25287 -0.24709 -0.24365 0.08153 0.08388 0.09247 0.09653 0.09954 0.10521 0.11305 0.11636 0.11811 0.12684 0.13392 0.13510 0.14287 0.15497 0.15577 0.15744 0.15971 0.16702 0.17229 0.17731 0.18002 0.18243 0.18470 0.18678 0.19118 0.19600 0.19720 0.20239 0.20723 0.21112 0.21605 0.22125 0.22338 0.22860 0.24088 0.24533 0.25303 0.25578 0.25686 0.27006 0.27916 0.28112 0.28681 0.28988 0.30368 0.30961 0.31478 0.31594 0.32559 0.32991 0.33671 0.33976 0.35751 0.36502 0.37929 0.37988 0.39216 0.40059 0.40785 0.41851 0.43888 0.44081 0.44552 0.45595 0.48105 0.48263 0.49505 0.50495 0.51687 0.52488 0.53155 0.54006 0.56449 0.59870 0.60616 0.66741 0.69957 0.74195 0.75926 0.79037 0.86666 0.87336 0.90320 0.91592 0.92985 0.94513 0.96372 0.97392 0.99546 1.00591 1.01488 1.02425 1.03007 1.04870 1.06302 1.07095 1.08337 1.08746 1.09275 1.09602 1.10645 1.11796 1.13256 1.14078 1.15095 1.17746 1.18189 1.20471 1.21475 1.23265 1.23683 1.25709 1.26262 1.29632 1.32495 1.37218 1.39037 1.43467 1.49640 1.51527 22.47137 22.53445 22.55747 22.60425 22.61862 22.62812 22.65897 22.66503 22.67999 22.68260 22.70891 22.71906 22.72837 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.042663 -0.035988 -0.440373 -0.451691 -0.381072 -0.373364 -0.358653 -0.753962 -0.352573 -0.351033 -0.721944 -0.699180 -0.699804 0.158221 0.178695 0.189639 0.197783 0.188392 0.192771 0.203769 0.200476 0.185411 0.190294 0.188004 0.186078 0.207822 0.216083 0.212000 0.192645 0.195190 0.192830 0.194774 0.214975 0.207665 0.214376 0.209474 0.209795 0.215039 0.210198 0.209624 0.214950 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 C C C C C C C C C C C C C 0.200884 0.142707 -0.052952 -0.070528 0.023174 0.002341 0.015428 -0.118057 0.035262 0.036571 -0.084928 -0.064872 -0.065031 0.00000 -1.59279661e-03 -1.69319490e-02 -2.42067957e-02 1.55412837e+02 -1.88329124e+00 1.47567222e+02 7.53548459e-01 -1.27790326e-01 1.23483434e+02 -7.7324 -0.0005 0.0001 0.0004 3.4653 7.0069 33.2493 36.5757 44.1360 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.1438 35.7238 43.9043 46.3552 62.2103 71.1327 93.7895 118.9112 133.2248 155.4690 194.3107 199.7681 216.9586 222.9688 237.1884 254.4138 260.1478 282.6418 295.8948 370.7579 400.3464 406.7388 485.3413 504.2874 583.0573 720.5693 723.7251 744.3939 771.0629 777.7967 801.3764 870.1686 891.3829 893.8638 898.4892 939.8765 955.0069 966.1385 989.7560 998.2575 1033.7240 1035.8801 1045.6008 1063.3473 1073.9108 1077.9598 1090.0295 1093.1231 1126.5441 1154.3572 1166.4933 1180.0644 1204.1871 1216.6435 1236.4643 1251.4934 1264.2077 1272.7582 1277.9918 1282.7552 1287.3301 1289.5009 1302.5313 1316.3222 1324.3748 1338.7780 1346.2937 1349.2690 1353.3003 1363.8275 1379.8499 1387.9945 1388.4273 1389.3963 1456.3185 1462.6347 1465.1250 1466.4195 1468.1832 1471.7886 1476.3661 1476.6068 1477.0902 1478.0968 1481.1898 1485.1770 1487.4450 1487.7880 1488.9238 2928.5588 2951.3707 2951.7648 2954.2434 2956.9731 2959.2947 2965.8901 2966.8468 2969.3678 2970.5449 2970.7282 2971.0566 2973.6152 2989.6468 2991.2836 3007.3296 3010.4587 3018.3107 3031.5584 3033.5429 3060.4319 3065.4663 3066.6282 3067.0268 3068.5770 3069.3386 3070.0593 3074.4740 1.9367 2.1971 2.2067 1.8728 2.3753 2.0676 2.7453 2.5136 2.1298 2.4338 2.9055 1.0774 1.3742 1.1477 1.1182 2.6292 2.1582 2.4444 2.4169 2.8812 2.5488 2.4318 2.6744 2.5316 2.7625 1.1859 1.0850 1.5529 1.2181 1.1995 1.4468 1.8622 1.6927 1.6316 1.4576 1.3201 1.3739 1.6456 2.2023 1.7550 1.9414 2.7184 2.3127 1.7610 2.3307 2.1905 1.8820 1.8619 2.3768 2.3360 2.1202 2.1860 1.5064 1.3988 1.2882 1.3096 1.2557 1.1868 1.2397 1.2049 1.0948 1.1236 1.2154 1.2541 1.3944 1.5096 1.5224 1.5531 1.5495 1.4738 1.2208 1.2151 1.2168 1.2030 1.0747 1.0695 1.0715 1.0731 1.0683 1.0473 1.0534 1.0574 1.0672 1.0427 1.0690 1.0622 1.0699 1.0792 1.0565 1.0813 1.0735 1.0595 1.0650 1.0600 1.0603 1.0586 1.0594 1.0455 1.0366 1.0364 1.0470 1.0403 1.0970 1.0966 1.1015 1.1014 1.1005 1.1038 1.1036 1.0988 1.0991 1.1006 1.1006 1.0993 1.0993 1.0992 1.0986 0.0013 0.0017 0.0025 0.0024 0.0054 0.0062 0.0142 0.0209 0.0223 0.0347 0.0646 0.0253 0.0381 0.0336 0.0371 0.1003 0.0861 0.1151 0.1247 0.2333 0.2407 0.2370 0.3712 0.3793 0.5533 0.3628 0.3348 0.5070 0.4267 0.4275 0.5474 0.8308 0.7924 0.7681 0.6933 0.6870 0.7383 0.9050 1.2711 1.0304 1.2223 1.7186 1.4897 1.1731 1.5837 1.4997 1.3175 1.3108 1.7772 1.8340 1.6997 1.7935 1.2870 1.2199 1.1604 1.2085 1.1824 1.1327 1.1930 1.1681 1.0690 1.1008 1.2149 1.2802 1.4410 1.5942 1.6257 1.6659 1.6719 1.6151 1.3695 1.3793 1.3820 1.3682 1.3429 1.3480 1.3552 1.3596 1.3567 1.3366 1.3528 1.3584 1.3719 1.3423 1.3819 1.3805 1.3946 1.4075 1.3800 5.4639 5.5092 5.4392 5.4765 5.4609 5.4708 5.4863 5.4940 5.4313 5.3894 5.3892 5.4451 5.4197 5.7770 5.7810 5.8693 5.8812 5.9069 5.9769 5.9834 6.0639 6.0852 6.0984 6.0998 6.0988 6.1018 6.1042 6.1182 0.0102 0.0037 0.0012 0.0014 0.0062 0.0061 0.0147 0.0184 0.0057 0.1101 0.0397 0.0320 0.0178 0.0029 0.0107 0.0970 0.1524 0.0427 0.0630 0.0255 0.2680 0.2051 0.5245 0.7732 5.2920 6.1376 8.9723 5.9535 2.5665 0.4503 1.3055 1.8350 5.5909 5.0975 4.7546 1.9552 3.6099 2.8732 7.4729 3.2957 2.7323 0.8355 1.6000 2.4657 0.6786 0.5333 10.8429 5.9184 6.6120 0.5957 0.1041 2.4740 0.1937 1.4847 2.8262 2.2078 0.0581 0.8432 1.6454 0.4694 0.3443 0.5119 0.7265 3.4622 1.1586 0.6773 3.4318 2.0206 0.0437 2.2444 13.5150 13.1624 10.7867 16.6870 2.1061 1.5168 0.0784 0.2347 2.8785 11.7158 7.2271 5.2233 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