Gaussian 09 GINC-KIMIK2021 CBGUSER 000143343 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.15929999999992 0 1 AuxInfo=1/0/N:16,17,14,12,11,13,10,8,6,4,3,5,7,9,15,2,1/CRV:6.3,7.3,15.3,16.1/rA:45OO1CCCCCCCC3CCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;;s11;s10s11;s12;s1s2s9;s14;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7354.inp" -scrdir="/scratch/" chk=000143343.chk nprocshared=4 mem=7GB #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 000143343 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 R41 R42 R43 R44 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 11 12 12 12 13 14 14 14 16 16 16 17 17 17 15 17 15 4 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 15 30 31 13 32 12 13 33 34 14 35 36 37 16 38 39 40 41 42 43 44 45 1.3661 1.4312 1.2233 1.5319 1.5307 1.0969 1.0973 1.5325 1.0971 1.0969 1.5326 1.0966 1.0965 1.5327 1.0974 1.0974 1.5287 1.0974 1.0974 1.5014 1.0969 1.097 1.5128 1.0959 1.096 1.3412 1.0872 1.5299 1.5009 1.0968 1.0967 1.5289 1.0975 1.0974 1.0873 1.5204 1.0964 1.0962 1.0947 1.0947 1.0945 1.0933 1.0942 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 A80 A81 A82 15 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 15 15 30 8 8 13 12 12 12 13 13 33 11 11 11 14 14 35 10 10 11 12 12 12 16 16 38 1 1 2 14 14 14 40 40 41 1 1 1 43 43 44 1 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 15 30 31 30 31 31 13 32 32 13 33 34 33 34 34 14 35 36 35 36 36 11 37 37 16 38 39 38 39 39 2 9 9 40 41 42 41 42 42 43 44 45 44 45 45 115.5049 113.3834 109.1626 108.8258 109.4113 109.0848 106.7583 113.3125 109.1545 109.0637 108.9581 109.3438 106.8021 111.1198 109.4951 109.6746 109.7862 109.4458 107.2368 112.91 109.1816 109.0248 109.4733 109.3583 106.7013 112.4659 109.5492 109.4901 109.2777 109.4089 106.4688 112.9537 109.1519 109.2202 108.147 110.5349 106.623 113.2088 109.5435 109.2418 107.891 108.0399 108.8191 123.7673 116.7696 119.4564 111.2693 109.6382 109.7824 110.8495 108.3421 106.8478 111.264 109.7615 109.8043 109.4262 109.5339 106.9516 123.7693 119.4482 116.7763 111.5123 109.8711 109.8513 109.056 109.2207 107.2268 125.8456 108.9385 125.2014 111.0066 110.9845 110.2654 108.3155 108.0785 108.0844 108.1174 110.2515 110.2446 108.7217 108.7161 110.7215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 15 15 15 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 28 28 29 29 7 7 30 30 31 31 8 8 32 32 13 13 13 33 33 33 34 34 34 12 12 33 33 34 34 11 11 11 35 35 35 36 36 36 12 12 12 38 38 38 39 39 39 1 1 1 1 1 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 17 17 17 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 13 13 13 13 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 2 9 43 44 45 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 15 30 31 15 30 31 15 30 31 13 32 13 32 13 32 1 2 1 2 1 2 11 37 11 37 14 35 36 14 35 36 14 35 36 10 37 10 37 10 37 16 38 39 16 38 39 16 38 39 40 41 42 40 41 42 40 41 42 0.0083 178.6762 179.9955 61.2654 -61.2853 176.9597 55.3473 -60.9992 -60.7923 177.5953 61.2488 55.374 -66.2385 177.4151 -177.0511 61.5023 -55.9116 60.8392 -60.6074 -178.0212 -55.6104 -177.0571 65.5291 179.5824 -58.398 57.8213 -58.6952 63.3245 179.5437 57.6976 179.7173 -64.0634 -178.6719 -56.9397 59.4705 -57.3957 64.3364 -179.2533 60.0544 -178.2135 -61.8032 -179.0527 60.6065 -55.6115 59.0917 -61.2491 -177.4671 -57.4798 -177.8207 65.9613 -179.6252 -59.1679 59.9403 58.4883 178.9457 -61.9461 -57.7215 62.7358 -178.1559 123.5179 -57.4355 -115.5685 63.4781 0.8065 179.8531 -176.2596 2.4189 62.3484 -118.9731 -55.1444 123.5342 -179.8988 -0.8366 1.0788 -179.859 -178.6647 -57.3972 59.9034 58.3502 179.6177 -63.0818 -58.7388 62.5287 179.8293 -119.1478 61.7669 3.1397 -175.9456 120.0763 -59.009 178.5215 57.483 -60.2457 57.0582 -63.9803 178.291 -59.8889 179.0726 61.3439 -60.3384 60.18 179.9174 61.1744 -178.3072 -58.5698 178.0625 -61.4191 58.3183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 270 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 45 45 45 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= 12561 NPrTT= 61866 LenC2= 8798 LenP2D= 27421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.34D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00142 0.00290 0.00327 0.00343 0.00349 0.00368 0.00375 0.00396 0.00453 0.00500 0.00660 0.01082 0.01625 0.01651 0.02133 0.02885 0.03447 0.03460 0.03480 0.03510 0.03521 0.03554 0.03560 0.03647 0.04080 0.04096 0.04479 0.04783 0.04796 0.04802 0.04805 0.04824 0.04843 0.04894 0.05172 0.05456 0.05511 0.05544 0.05628 0.08267 0.08352 0.08384 0.08390 0.08430 0.08437 0.08438 0.09338 0.09448 0.09561 0.10137 0.10710 0.12152 0.12207 0.12240 0.12247 0.12262 0.12276 0.12283 0.12892 0.12902 0.13223 0.14967 0.15921 0.15993 0.16000 0.16001 0.16038 0.16049 0.16359 0.21554 0.21754 0.21860 0.21892 0.21908 0.21920 0.21923 0.21942 0.21972 0.22009 0.22413 0.23245 0.23854 0.25242 0.27070 0.29064 0.29196 0.29205 0.29302 0.29354 0.29404 0.29639 0.29810 0.30598 0.31132 0.32246 0.33214 0.33939 0.33956 0.33965 0.33968 0.33977 0.33981 0.33994 0.34008 0.34017 0.34022 0.34027 0.34032 0.34053 0.34068 0.34072 0.34080 0.34091 0.34106 0.34194 0.34202 0.34276 0.34292 0.34331 0.34371 0.34663 0.35052 0.35137 0.36951 0.40463 0.50582 0.58915 0.89418 RFO step: Lambda=-9.74971597D-09. 1 2 3 0.00160893 0.00000412 0.00000000 0.00000265 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A79 A80 A81 A82 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 2.64967 2.80240 2.36544 2.91987 2.92031 2.09728 2.09751 2.91978 2.09867 2.09811 2.91826 2.09838 2.09865 2.93380 2.09739 2.09474 2.91211 2.09250 2.09112 2.86199 2.10058 2.09407 2.87175 2.09559 2.09142 2.56830 2.08449 2.93427 2.86217 2.09411 2.10038 2.92099 2.09759 2.09499 2.08445 2.91772 2.09668 2.09619 2.09094 2.09073 2.08942 2.07684 2.08474 2.08452 2.01737 1.97644 1.90804 1.90739 1.90787 1.90640 1.85367 1.97645 1.90780 1.90836 1.90538 1.90796 1.85389 1.97092 1.90589 1.90452 1.91328 1.91092 1.85467 1.97051 1.90795 1.91684 1.90596 1.90344 1.85556 1.95824 1.91588 1.91924 1.90966 1.90784 1.84979 1.97261 1.88668 1.91177 1.91234 1.91643 1.86043 1.97531 1.92826 1.94351 1.87816 1.89008 1.84251 2.19010 2.02261 2.07041 1.97170 1.91076 1.88712 1.91580 1.91451 1.86046 1.97080 1.90762 1.90425 1.90755 1.91427 1.85580 2.18845 2.07097 2.02366 1.97027 1.90507 1.90513 1.91296 1.91265 1.85411 2.13964 1.92651 2.21701 1.93676 1.93667 1.94669 1.87782 1.88152 1.88162 1.82926 1.92572 1.92558 1.93979 1.94011 1.90282 0.01143 -3.12192 -3.13984 1.05374 -1.04993 3.12354 0.99514 -1.02753 -1.02788 3.12691 1.10424 0.99413 -1.13427 3.12625 -3.14094 1.00885 -1.01155 1.01038 -1.12301 3.13977 -1.01098 3.13881 1.11841 3.13691 -1.02105 1.00852 -1.01652 1.10871 3.13827 1.00457 3.12980 -1.12382 3.14143 -1.01446 1.01409 -1.01251 1.11478 -3.13985 1.01564 -3.14025 -1.11169 3.07508 0.95538 -1.06523 0.94873 -1.17097 3.09160 -1.07219 3.09130 1.07069 -3.10118 -0.99377 1.04787 1.05116 -3.12462 -1.08297 -0.96736 1.14005 -3.10149 2.10207 -1.02764 -2.07596 1.07752 -0.03822 3.11527 -2.99269 0.15761 1.15492 -1.97797 -0.82903 2.32126 3.13731 0.01194 -0.01647 3.14135 -3.09978 -0.97256 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0.00024 0.00027 0.00028 0.00026 -0.00011 -0.00010 -0.00011 -0.00013 -0.00012 -0.00012 -0.00011 -0.00010 -0.00010 -0.00005 -0.00010 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00005 -0.00003 0.00000 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00004 -0.00002 0.00001 -0.00001 -0.00002 0.00007 -0.00005 0.00003 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00004 -0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00004 0.00006 -0.00002 0.00003 -0.00003 -0.00008 0.00014 0.00018 -0.00107 -0.00116 -0.00109 -0.00026 -0.00029 -0.00029 -0.00030 -0.00033 -0.00034 -0.00029 -0.00032 -0.00032 -0.00012 -0.00013 -0.00012 -0.00008 -0.00009 -0.00008 -0.00008 -0.00010 -0.00009 -0.00027 -0.00026 -0.00023 -0.00023 -0.00022 -0.00019 -0.00023 -0.00022 -0.00020 0.00011 0.00010 0.00010 0.00012 0.00011 0.00011 0.00012 0.00011 0.00011 0.00022 0.00017 0.00016 0.00022 0.00016 0.00015 0.00020 0.00015 0.00014 0.00025 0.00017 0.00017 0.00028 0.00020 0.00019 0.00027 0.00019 0.00019 -0.00027 -0.00019 -0.00024 -0.00016 -0.00021 -0.00013 0.00068 0.00073 0.00074 0.00079 0.00079 0.00083 -0.00003 -0.00007 -0.00011 -0.00015 -0.00006 -0.00010 -0.00010 -0.00010 -0.00013 -0.00013 -0.00010 -0.00014 -0.00014 -0.00053 -0.00049 -0.00047 -0.00043 -0.00052 -0.00048 -0.00004 -0.00004 -0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00021 0.00020 0.00021 0.00021 0.00020 0.00021 0.00021 0.00021 0.00021 -0.00003 0.00009 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00004 0.00000 0.00000 -0.00005 0.00001 0.00001 0.00005 0.00003 -0.00002 0.00003 0.00002 0.00001 0.00013 0.00004 -0.00009 -0.00003 0.00002 -0.00008 0.00004 0.00001 0.00003 0.00002 0.00001 0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00006 -0.00003 0.00002 -0.00003 0.00002 -0.00002 -0.00004 0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00006 0.00004 0.00002 -0.00005 0.00006 0.00000 0.00001 0.00003 -0.00004 0.00000 0.00000 -0.00008 -0.00026 0.00026 -0.00023 0.00016 0.00015 0.00001 -0.00004 0.00003 0.00003 0.00006 0.00005 -0.00003 -0.00008 -0.00004 0.00002 0.00000 0.00006 -0.00003 -0.00005 0.00000 0.00003 0.00003 -0.00007 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00003 -0.00011 0.00010 -0.00005 0.00005 0.00050 0.00081 -0.00280 -0.00292 -0.00294 -0.00053 -0.00050 -0.00051 -0.00052 -0.00050 -0.00051 -0.00050 -0.00047 -0.00049 0.00044 0.00040 0.00036 0.00044 0.00040 0.00036 0.00044 0.00040 0.00036 0.00024 0.00020 0.00020 0.00023 0.00019 0.00019 0.00023 0.00019 0.00020 0.00009 0.00006 0.00013 0.00015 0.00012 0.00019 0.00017 0.00014 0.00021 0.00004 0.00008 0.00006 0.00010 0.00014 0.00013 0.00007 0.00011 0.00010 0.00141 0.00087 0.00106 0.00148 0.00094 0.00113 0.00142 0.00088 0.00107 0.00053 0.00040 0.00051 0.00039 0.00049 0.00037 0.00483 0.00515 0.00538 0.00570 0.00523 0.00556 0.00007 -0.00003 0.00020 0.00009 0.00017 0.00014 0.00017 0.00014 0.00012 0.00014 0.00012 0.00010 0.00013 -0.00213 -0.00203 -0.00205 -0.00195 -0.00216 -0.00206 0.00022 0.00024 0.00021 0.00023 0.00025 0.00022 0.00027 0.00029 0.00027 0.00010 0.00010 0.00010 0.00008 0.00008 0.00008 0.00011 0.00011 0.00011 2.64964 2.80249 2.36543 2.91987 2.92033 2.09729 2.09752 2.91980 2.09868 2.09811 2.91830 2.09838 2.09865 2.93376 2.09740 2.09475 2.91217 2.09252 2.09110 2.86203 2.10060 2.09408 2.87188 2.09563 2.09133 2.56827 2.08450 2.93419 2.86221 2.09413 2.10041 2.92101 2.09760 2.09501 2.08448 2.91773 2.09669 2.09620 2.09095 2.09074 2.08943 2.07685 2.08472 2.08453 2.01737 1.97644 1.90804 1.90741 1.90787 1.90637 1.85369 1.97643 1.90781 1.90837 1.90536 1.90797 1.85389 1.97089 1.90595 1.90449 1.91330 1.91089 1.85468 1.97049 1.90791 1.91687 1.90596 1.90347 1.85557 1.95823 1.91582 1.91928 1.90968 1.90779 1.84986 1.97262 1.88669 1.91180 1.91230 1.91643 1.86043 1.97523 1.92800 1.94377 1.87793 1.89024 1.84266 2.19011 2.02257 2.07044 1.97174 1.91082 1.88717 1.91576 1.91443 1.86042 1.97082 1.90762 1.90431 1.90752 1.91422 1.85580 2.18848 2.07101 2.02360 1.97025 1.90507 1.90513 1.91296 1.91266 1.85413 2.13965 1.92649 2.21702 1.93676 1.93666 1.94667 1.87783 1.88153 1.88163 1.82923 1.92575 1.92547 1.93989 1.94006 1.90287 0.01193 -3.12111 3.14054 1.05082 -1.05287 3.12302 0.99464 -1.02804 -1.02840 3.12641 1.10373 0.99363 -1.13474 3.12576 -3.14050 1.00925 -1.01119 1.01082 -1.12261 3.14013 -1.01054 3.13921 1.11877 3.13715 -1.02084 1.00872 -1.01629 1.10889 3.13846 1.00481 3.12999 -1.12363 3.14151 -1.01440 1.01422 -1.01237 1.11490 -3.13966 1.01581 -3.14011 -1.11149 3.07512 0.95546 -1.06516 0.94883 -1.17083 3.09173 -1.07211 3.09141 1.07079 -3.09977 -0.99290 1.04893 1.05265 -3.12367 -1.08183 -0.96594 1.14093 -3.10042 2.10259 -1.02723 -2.07545 1.07791 -0.03773 3.11563 -2.98786 0.16276 1.16030 -1.97227 -0.82380 2.32682 3.13738 0.01191 -0.01627 3.14144 -3.09961 -0.97242 1.05018 1.04286 -3.11313 -1.09053 -0.97749 1.14970 -3.11089 -2.09690 1.02897 0.04105 -3.11627 2.07962 -1.07770 -3.14011 1.01113 -1.00852 1.01582 -1.11612 -3.13577 -1.01229 3.13895 1.11930 -1.04539 1.04142 3.13964 1.08211 -3.11426 -1.01604 3.11043 -1.08594 1.01228 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.014753 0.001609 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -8.292016e-08 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 R39 R40 R41 R42 R43 R44 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 11 12 12 12 13 14 14 14 16 16 16 17 17 17 15 17 15 4 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 15 30 31 13 32 12 13 33 34 14 35 36 37 16 38 39 40 41 42 43 44 45 1.4021 1.483 1.2517 1.5451 1.5454 1.1098 1.11 1.5451 1.1106 1.1103 1.5443 1.1104 1.1106 1.5525 1.1099 1.1085 1.541 1.1073 1.1066 1.5145 1.1116 1.1081 1.5197 1.1089 1.1067 1.3591 1.1031 1.5527 1.5146 1.1082 1.1115 1.5457 1.11 1.1086 1.103 1.544 1.1095 1.1093 1.1065 1.1064 1.1057 1.099 1.1032 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A79 A80 A81 A82 15 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 15 15 30 8 8 13 12 12 12 13 13 33 11 11 11 14 14 35 10 10 11 12 12 12 16 16 38 1 1 2 14 14 14 40 40 41 1 1 1 43 43 44 1 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 15 30 31 30 31 31 13 32 32 13 33 34 33 34 34 14 35 36 35 36 36 11 37 37 16 38 39 38 39 39 2 9 9 40 41 42 41 42 42 43 44 45 44 45 45 115.587 113.2414 109.3226 109.2855 109.3131 109.2288 106.2077 113.2422 109.3089 109.3408 109.1702 109.3179 106.2198 112.9254 109.1995 109.1209 109.6228 109.4878 106.2645 112.9022 109.3177 109.8271 109.2033 109.0592 106.3159 112.1991 109.7721 109.9643 109.4157 109.3112 105.9854 113.0225 108.099 109.5365 109.5689 109.8033 106.5948 113.1771 110.481 111.355 107.6108 108.2935 105.5679 125.4837 115.887 118.6259 112.9701 109.4782 108.1243 109.7672 109.6932 106.5964 112.9184 109.2988 109.1054 109.2943 109.6797 106.3298 125.3888 118.6579 115.9473 112.8883 109.1525 109.1559 109.6048 109.5869 106.2327 122.5921 110.3808 127.0252 110.9684 110.9628 111.5371 107.5911 107.803 107.809 104.8088 110.3357 110.3278 111.1416 111.1598 109.0234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 15 15 15 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 28 28 29 29 7 7 30 30 31 31 8 8 32 32 13 13 13 33 33 33 34 34 34 12 12 33 33 34 34 11 11 11 35 35 35 36 36 36 12 12 12 38 38 38 39 39 1 1 1 1 1 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 17 17 17 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 13 13 13 13 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 2 9 43 44 45 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 15 30 31 15 30 31 15 30 31 13 32 13 32 13 32 1 2 1 2 1 2 11 37 11 37 14 35 36 14 35 36 14 35 36 10 37 10 37 10 37 16 38 39 16 38 39 16 38 39 40 41 42 40 41 42 40 41 0.6549 -178.8726 180.1003 60.3747 -60.1566 178.9658 57.0174 -58.873 -58.8929 179.1587 63.2683 56.9597 -64.9887 179.1209 -179.9628 57.803 -57.9576 57.8906 -64.3436 179.8958 -57.9251 179.8408 64.0801 179.7316 -58.5017 57.7837 -58.2425 63.5242 179.8096 57.5577 179.3244 -64.3903 179.9906 -58.1243 58.1034 -58.0128 63.8722 -179.9001 58.1919 -179.9231 -63.6954 176.1892 54.7393 -61.033 54.3581 -67.0919 177.1359 -61.4318 177.1183 61.346 -177.6847 -56.9391 60.0388 60.2271 -179.0273 -62.0494 -55.4256 65.32 -177.7021 120.4396 -58.8792 -118.9438 61.7374 -2.1896 178.4916 -171.4685 9.0302 66.172 -113.3293 -47.5002 132.9985 179.7546 0.6841 -0.9437 179.9858 -177.6041 -55.7236 60.1613 59.7437 -178.3759 -62.4909 -56.0132 65.8672 -178.2479 -120.0213 59.0717 2.4697 -178.4374 119.2772 -61.6298 -179.9278 57.9199 -57.796 58.1893 -63.963 -179.6789 -58.0158 179.8319 64.116 -59.9023 59.6633 179.8824 61.9957 -178.4388 -58.2197 178.2083 -62.2261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:16,17,14,12,11,13,10,8,6,4,3,5,7,9,15,2,1/CRV:6.3,7.3,15.3,16.1/rA:45OO1CCCCCCCC3CCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;;s11;s10s11;s12;s1s2s9;s14;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306537 0.000000 6.204709 5.244553 0.000000 7.447474 6.712268 1.531906 0.000000 4.888698 4.370164 1.530715 2.559518 0.000000 8.752530 7.743757 2.559995 1.532531 3.929903 0.000000 3.716696 2.849890 2.526382 3.908619 1.532613 5.083972 0.000000 10.001304 9.166240 3.927738 2.554713 5.113826 1.532688 6.422264 0.000000 2.344472 2.432867 3.897162 5.103575 2.544895 6.426362 1.528714 7.657200 0.000000 11.274080 10.247103 5.089287 3.895776 6.420189 2.529476 7.613248 1.501414 8.940772 0.000000 13.578252 12.440268 7.391139 6.282519 8.770269 4.883798 9.899241 3.910152 11.265877 2.507889 0.000000 14.751270 13.739715 8.587336 7.342254 9.885750 6.048286 11.111515 4.831523 12.417646 3.559765 1.529900 0.000000 12.270888 11.272233 6.117566 4.907468 7.424336 3.614490 8.634535 2.508295 9.944503 1.341195 1.500934 2.501870 0.000000 16.076168 14.947553 9.882709 8.716471 11.239838 7.346233 12.399843 6.236962 13.753585 4.861910 2.524814 1.528891 3.857705 0.000000 1.366130 1.223309 5.065706 6.414584 3.901888 7.622902 2.539383 8.948453 1.512845 10.151908 12.426250 13.648691 11.167298 14.932138 0.000000 17.263118 16.241155 11.096862 9.838554 12.390032 8.548396 13.622683 7.304356 14.926357 6.034454 3.878382 2.520701 5.022021 1.520400 16.161191 0.000000 1.431175 2.715383 7.424672 8.744144 6.200783 9.983583 4.900325 11.289783 3.678241 12.512792 14.780591 16.000879 13.514616 17.289979 2.366077 18.515652 0.000000 6.376525 5.237180 1.096944 2.157131 2.159275 2.805988 2.768248 4.224108 4.181749 5.225918 7.314921 8.599540 6.108535 9.838283 5.193414 11.113828 7.513066 0.000000 6.374072 5.156002 1.097315 2.153072 2.155362 2.758781 2.721509 4.195246 4.161983 5.187247 7.495279 8.732822 6.335665 9.952910 5.151757 11.205166 7.505322 1.761114 0.000000 7.518224 6.966364 2.157148 1.097106 2.763909 2.155169 4.172735 2.779519 5.201897 4.181579 6.663541 7.583644 5.282308 8.987146 6.569288 10.016768 8.851682 3.060196 2.515906 0.000000 7.563570 7.047823 2.155830 1.096902 2.806225 2.159974 4.229730 2.777643 5.260071 4.173173 6.400081 7.377417 4.952299 8.803487 6.636016 9.863710 8.896761 2.485690 3.056414 1.761413 0.000000 4.994903 4.810058 2.160067 2.816371 1.096566 4.252294 2.165450 5.274099 2.771206 6.638814 8.903768 9.963246 7.502724 11.358793 4.188655 12.462900 6.347998 2.490449 3.061381 3.117859 2.617916 0.000000 5.038271 4.786777 2.162318 2.775823 1.096513 4.195475 2.161062 5.209322 2.786755 6.574740 9.022541 10.040591 7.653947 11.424538 4.193100 12.504896 6.390867 3.065832 2.521108 2.527512 3.119700 1.765614 0.000000 8.852752 7.672911 2.787851 2.158297 4.198902 1.097446 5.172079 2.162174 6.571510 2.771821 5.089124 6.292463 4.019049 7.482138 7.663780 8.724208 10.024556 3.143293 2.534494 2.499147 3.063108 4.761516 4.367179 0.000000 8.888637 7.741353 2.780920 2.156261 4.224437 1.097420 5.213739 2.160682 6.615033 2.757641 4.737609 6.043376 3.574202 7.260534 7.717190 8.549521 10.060992 2.578439 3.063794 3.058343 2.507383 4.449578 4.733858 1.760949 0.000000 3.999714 2.800551 2.739798 4.192908 2.163059 5.202657 1.097419 6.606070 2.156161 7.697892 9.835725 11.118270 8.625792 12.358366 2.772528 13.633728 5.029242 2.526544 3.015265 4.703400 4.421489 2.523380 3.066877 5.350554 5.098604 0.000000 4.035015 2.765259 2.759040 4.175335 2.162283 5.173781 1.097392 6.566894 2.157821 7.659777 9.961969 11.203325 8.773153 12.436960 2.768651 13.687917 5.068967 3.115530 2.496437 4.340016 4.738209 3.069569 2.500650 5.026573 5.368466 1.758243 0.000000 10.071619 9.365334 4.223385 2.797566 5.236977 2.157634 6.600577 1.096883 7.740626 2.117370 4.478894 5.174715 3.167496 6.590816 9.075058 7.525490 11.389324 4.760177 4.397309 2.572916 3.125762 5.463823 5.099711 2.492628 3.062795 6.954635 6.682283 0.000000 10.063830 9.396955 4.194407 2.759745 5.218246 2.158629 6.602592 1.097041 7.738344 2.147855 4.133576 4.917432 2.633195 6.391663 9.086850 7.368439 11.385675 4.393184 4.708881 3.072921 2.529806 5.146980 5.371497 3.064525 2.523497 6.738879 6.919327 1.759298 0.000000 2.600740 3.102124 4.202153 5.233697 2.779995 6.613365 2.158414 7.742855 1.095877 9.075594 11.487026 12.564984 10.139584 13.929502 2.123270 15.046300 3.956066 4.728523 4.381828 5.099055 5.448715 3.100379 2.572073 6.703378 6.971542 3.061976 2.503202 7.670327 7.861806 0.000000 2.546869 3.126783 4.187056 5.247973 2.781543 6.634467 2.154669 7.776310 1.096029 9.106681 11.373972 12.486966 10.009265 13.856443 2.125312 14.995221 3.903622 4.353699 4.696950 5.417497 5.173575 2.557055 3.135820 6.949940 6.760001 2.491612 3.060433 7.912732 7.702208 1.782453 0.000000 11.481150 10.312431 5.324088 4.298838 6.713910 2.856782 7.795112 2.215065 9.174087 1.087156 2.726860 3.818143 2.101136 4.909642 10.308086 6.139344 12.672360 5.508650 5.194230 4.503799 4.804042 7.092442 6.823798 2.661843 3.139436 7.906757 7.687943 2.562527 3.104311 9.279440 9.461481 0.000000 13.623894 12.362785 7.430581 6.425604 8.866245 4.943071 9.912776 4.139570 11.327030 2.638980 1.096776 2.161334 2.151169 2.751298 12.425608 4.173030 14.786845 7.393162 7.373003 6.762883 6.721283 9.130222 9.088802 4.907691 4.847173 9.871242 9.854898 4.621877 4.618914 11.526916 11.538025 2.396615 0.000000 13.783123 12.579715 7.667571 6.673496 9.067869 5.282608 10.122850 4.498679 11.508622 3.194690 1.096684 2.163104 2.119317 2.756570 12.615689 4.162035 14.947050 7.434417 7.820645 7.201670 6.717447 9.147746 9.439684 5.555960 4.909656 9.941264 10.229989 5.235298 4.604366 11.826710 11.571581 3.472616 1.761493 0.000000 14.834650 13.942249 8.763133 7.464329 9.984485 6.293319 11.263252 5.009449 12.509962 3.946627 2.163448 1.097501 2.728833 2.158280 13.783846 2.736674 16.110915 8.742184 9.039733 7.733968 7.337240 9.941585 10.162585 6.709540 6.250463 11.250283 11.458688 5.393002 4.850678 12.674941 12.483839 4.455226 3.068983 2.512172 0.000000 14.680010 13.740935 8.550178 7.236522 9.794783 6.004920 11.068393 4.682373 12.336238 3.506102 2.163938 1.097427 2.749159 2.159602 13.603613 2.760725 15.955847 8.701574 8.649295 7.319309 7.333620 9.918418 9.829974 6.177592 6.196496 11.182648 11.118844 4.791422 4.857136 12.388324 12.445804 3.673971 2.514318 3.070522 1.763857 0.000000 12.234307 11.381581 6.227899 4.958044 7.420876 3.886398 8.692789 2.726994 9.923595 2.101134 2.214791 2.854156 1.087258 4.267243 11.195057 5.266136 13.507265 6.171779 6.623863 5.376020 4.760633 7.339511 7.684254 4.533532 3.785559 8.658013 8.963675 3.426730 2.388993 10.142788 9.869586 3.065089 3.106003 2.538018 2.639317 3.184557 0.000000 16.248432 15.060227 10.089006 9.001774 11.472780 7.614766 12.576958 6.621502 13.952075 5.246433 2.747595 2.163108 4.137380 1.096365 15.088039 2.145250 17.430642 9.925228 10.195989 9.392693 9.038606 11.552082 11.756127 7.802091 7.371214 12.440217 12.648893 7.126318 6.708625 14.210021 14.019542 5.353102 3.065580 2.523682 2.517031 3.067809 4.448088 0.000000 16.127718 14.898801 9.925279 8.830415 11.326390 7.397716 12.424206 6.391053 13.816090 4.940491 2.769204 2.162706 4.165441 1.096165 14.945531 2.147211 17.309406 9.912698 9.874164 9.067707 9.049878 11.548673 11.485618 7.371677 7.348645 12.402698 12.364735 6.691695 6.723292 13.972479 14.003917 4.744001 2.541654 3.106061 3.066437 2.500821 4.800840 1.765058 0.000000 17.363573 16.438414 11.262289 9.961868 12.499666 8.753170 13.775051 7.457162 15.033054 6.301531 4.192431 2.783337 5.168811 2.168723 16.303419 1.094728 18.638637 11.250091 11.474025 10.166089 9.865966 12.476534 12.636422 9.058275 8.722498 13.767145 13.925603 7.714910 7.358784 15.170324 15.022499 6.583214 4.727312 4.367346 2.545875 3.129327 5.184130 2.500710 3.065923 0.000000 17.249878 16.290146 11.114930 9.805935 12.364338 8.563756 13.634915 7.251410 14.905997 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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 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 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 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1S|2S|44 H 1S|2S|45 H 1S|2S 1.13232 0.85933 0.95006 0.86920 0.98855 1.20270 1.26174 0.11444 0.38784 0.46393 1.13248 0.85920 0.97559 0.84034 1.31338 1.06977 1.01592 0.44021 0.20235 0.36481 1.17426 0.81419 0.72485 0.60523 0.86521 0.88496 0.92325 0.04491 0.14244 0.21181 1.17427 0.81419 0.72505 0.60419 0.86729 0.88527 0.92025 0.04741 0.14247 0.20743 1.17426 0.81420 0.72467 0.60565 0.86774 0.88549 0.92110 0.04733 0.13733 0.20452 1.17428 0.81420 0.72657 0.59955 0.85988 0.88622 0.92333 0.03570 0.14034 0.22456 1.17425 0.81423 0.72421 0.60451 0.85188 0.89117 0.93398 0.04340 0.11302 0.23093 1.17424 0.81417 0.72713 0.63039 0.87379 0.88922 0.92711 0.07853 0.14648 0.20724 1.17420 0.81414 0.72705 0.62942 0.86476 0.90340 0.93686 0.08089 0.16004 0.22668 1.17444 0.81403 0.75578 0.46849 0.88859 0.81853 0.88884 0.07462 0.18709 0.14301 1.17424 0.81418 0.72769 0.62986 0.87619 0.88826 0.92668 0.07873 0.14364 0.20469 1.17429 0.81423 0.72864 0.58831 0.86186 0.88390 0.92303 0.02987 0.13171 0.21748 1.17444 0.81403 0.75591 0.46978 0.88973 0.81800 0.88758 0.07568 0.18380 0.14633 1.17426 0.81426 0.72658 0.58730 0.86462 0.88745 0.92299 0.04680 0.13420 0.20138 1.17459 0.81394 0.80521 0.22836 0.86746 0.86941 0.72602 0.04633 0.07864 0.17851 1.17422 0.81433 0.72665 0.66943 0.89501 0.90491 0.92273 0.16897 0.19289 0.23162 1.17427 0.81435 0.75058 0.65686 0.75962 0.92507 0.98492 0.09775 0.16411 0.19917 0.51903 0.27695 0.51880 0.28321 0.51915 0.28646 0.51963 0.28075 0.51935 0.28375 0.51930 0.28454 0.51923 0.28132 0.51805 0.26901 0.51693 0.26630 0.51664 0.26424 0.51663 0.28215 0.51852 0.27432 0.51234 0.24296 0.51218 0.24328 0.52267 0.23914 0.51850 0.27373 0.51659 0.28318 0.51887 0.28669 0.51758 0.27166 0.52279 0.23874 0.51927 0.28248 0.51969 0.27845 0.51561 0.27311 0.51558 0.27205 0.51628 0.26662 0.51616 0.24763 0.51455 0.24660 0.51456 0.24689 -0.6111 1.4156 -0.3463 1.5803 -91.4899 -113.5532 -103.4115 -9.2427 1.6442 0.4425 11.3283 -10.7350 -0.5933 -9.2427 1.6442 0.4425 -311.9964 2.8229 0.2395 11.1192 18.5155 -24.8029 -23.4983 -1.3899 -1.1297 -13.2120 -19149.8043 -455.8827 -222.8849 -261.3785 96.6496 -34.5469 7.5251 -6.5144 -0.7851 -3989.4786 -3585.9809 -100.0051 42.1857 8.0061 12.5339 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:16,17,14,12,11,13,10,8,6,4,3,5,7,9,15,2,1/CRV:6.3,7.3,15.3,16.1/rA:45OO1CCCCCCCC3CCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;;s11;s10s11;s12;s1s2s9;s14;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328876 0.000000 6.307554 5.366812 0.000000 7.538621 6.834190 1.545129 0.000000 4.958582 4.442405 1.545363 2.580706 0.000000 8.870751 7.900469 2.580483 1.545082 3.963115 0.000000 3.775283 2.916027 2.575296 3.959316 1.544277 5.155707 0.000000 10.120041 9.330126 3.966565 2.581573 5.162231 1.552501 6.505275 0.000000 2.399899 2.483373 3.945589 5.141524 2.560824 6.488556 1.541023 7.723018 0.000000 11.415862 10.434931 5.137592 3.933019 6.478934 2.557949 7.712250 1.514502 9.025418 0.000000 13.769350 12.673811 7.483405 6.376699 8.883008 4.945160 10.039341 3.974461 11.403979 2.554471 0.000000 14.976189 14.008724 8.722620 7.479763 10.042045 6.155263 11.292427 4.940426 12.592540 3.648400 1.552748 0.000000 12.437081 11.479381 6.192707 4.987700 7.522651 3.652407 8.753802 2.555473 10.061784 1.359086 1.514597 2.557461 0.000000 16.328932 15.245616 10.040171 8.875049 11.416510 7.478769 12.605114 6.369369 13.953532 4.979237 2.582556 1.545724 3.934209 0.000000 1.402143 1.251739 5.129633 6.470952 3.924309 7.709679 2.554899 9.038695 1.519665 10.265116 12.588211 13.845544 11.304054 15.157179 0.000000 17.542791 16.567116 11.287225 10.029547 12.600485 8.713110 13.859763 7.467343 15.155308 6.178312 3.962932 2.574808 5.131901 1.543993 16.413721 0.000000 1.482967 2.731589 7.565268 8.878789 6.308655 10.145211 4.991533 11.455303 3.773944 12.701033 15.016658 16.271535 13.725612 17.588469 2.441567 18.841843 0.000000 6.474389 5.375797 1.109835 2.180365 2.180447 2.817255 2.802910 4.260263 4.236176 5.283699 7.415127 8.730762 6.181709 9.996835 5.262808 11.300002 7.652539 0.000000 6.511578 5.289383 1.109953 2.179973 2.179443 2.801585 2.801902 4.252546 4.234864 5.238190 7.570286 8.862502 6.400664 10.100818 5.242548 11.391500 7.670339 1.775220 0.000000 7.627896 7.082595 2.180732 1.110567 2.802806 2.178892 4.244305 2.808259 5.251832 4.197964 6.737734 7.715044 5.356478 9.131862 6.634271 10.200930 8.999336 3.096291 2.541885 0.000000 7.611747 7.155371 2.180924 1.110270 2.817722 2.180586 4.254673 2.805058 5.268191 4.235776 6.542248 7.545234 5.073672 8.997189 6.662720 10.081092 8.997996 2.531009 3.096082 1.776200 0.000000 5.058227 4.917085 2.179405 2.807209 1.110415 4.254443 2.183931 5.279551 2.792090 6.671349 9.009486 10.096792 7.585759 11.518517 4.223919 12.647528 6.466802 2.536332 3.094614 3.119410 2.587376 0.000000 5.106784 4.821424 2.178489 2.807238 1.110556 4.243240 2.182292 5.273241 2.791451 6.634613 9.136655 10.210373 7.764681 11.608002 4.198826 12.728790 6.488305 3.094684 2.532238 2.570983 3.144007 1.776827 0.000000 9.014933 7.850587 2.814107 2.180301 4.249160 1.109890 5.273905 2.185326 6.666369 2.763747 5.087582 6.359299 4.005457 7.568751 7.785050 8.853715 10.222898 3.152337 2.577973 2.530246 3.096093 4.786806 4.427919 0.000000 9.005908 7.917156 2.815928 2.185832 4.264255 1.108487 5.285001 2.182412 6.684099 2.815640 4.818392 6.147738 3.613582 7.399633 7.812501 8.711121 10.225296 2.597654 3.123786 3.098399 2.545037 4.465860 4.789959 1.775349 0.000000 4.041953 2.927193 2.810648 4.253652 2.183531 5.284796 1.107301 6.694737 2.176082 7.816918 9.995475 11.305499 8.752901 12.577465 2.807041 13.876904 5.116608 2.581880 3.131047 4.784412 4.450311 2.544018 3.099165 5.468017 5.179303 0.000000 4.100229 2.763900 2.813194 4.256131 2.185455 5.278776 1.106572 6.692306 2.174191 7.788550 10.112583 11.409232 8.910379 12.661880 2.767996 13.953290 5.141666 3.132995 2.583828 4.450098 4.795580 3.101361 2.543366 5.161659 5.462982 1.767908 0.000000 10.136770 9.474777 4.217562 2.766103 5.228549 2.172117 6.639551 1.111578 7.747671 2.158022 4.580894 5.338772 3.256245 6.775640 9.110894 7.746621 11.501532 4.760703 4.425130 2.531595 3.072852 5.395809 5.102452 2.544301 3.087385 7.002744 6.782654 0.000000 10.200337 9.583954 4.271041 2.837075 5.311278 2.188342 6.709154 1.108136 7.834193 2.158438 4.194032 5.006061 2.679921 6.502512 9.198932 7.506203 11.570918 4.453065 4.800687 3.173608 2.606851 5.194187 5.495800 3.100205 2.521986 6.832910 7.065967 1.779654 0.000000 2.685917 3.123938 4.242879 5.263967 2.795644 6.671347 2.190974 7.802963 1.108936 9.145370 11.610036 12.732983 10.249668 14.117801 2.135145 15.267999 4.064754 4.779156 4.442563 5.137401 5.448806 3.111421 2.566674 6.794210 7.038535 3.100978 2.555529 7.668541 7.961760 0.000000 2.552115 3.225495 4.273010 5.304266 2.832492 6.713594 2.200386 7.848421 1.106730 9.209390 11.546433 12.681942 10.153932 14.081760 2.142441 15.240613 3.983958 4.463387 4.804116 5.474227 5.196080 2.608767 3.159053 7.061561 6.854500 2.547527 3.104854 7.909356 7.802799 1.764470 0.000000 11.616919 10.490496 5.353699 4.311610 6.747208 2.887506 7.884290 2.229173 9.243214 1.103063 2.777563 3.920790 2.121396 5.046012 10.412925 6.301281 12.853059 5.563155 5.221657 4.473174 4.848032 7.106041 6.840636 2.644239 3.230377 8.034294 7.804730 2.589756 3.124829 9.322435 9.551504 0.000000 13.817110 12.600766 7.515021 6.501305 8.962269 5.007200 10.053005 4.191803 11.457882 2.677643 1.108157 2.187822 2.158076 2.826849 12.589514 4.262040 15.025980 7.502427 7.438364 6.797116 6.845637 9.221728 9.168275 4.903470 4.961396 10.050320 10.004608 4.696343 4.671269 11.629768 11.704515 2.435094 0.000000 13.995909 12.826517 7.777020 6.796360 9.207218 5.351872 10.276051 4.586571 11.673142 3.258666 1.111472 2.172589 2.159619 2.777336 12.797077 4.221447 15.201586 7.550213 7.895934 7.306734 6.909600 9.299707 9.581410 5.539021 4.994454 10.112655 10.374017 5.356847 4.703920 11.977664 11.787886 3.525927 1.779604 0.000000 15.033483 14.185960 8.882529 7.592145 10.130953 6.375667 11.421195 5.101082 12.667183 4.016372 2.186860 1.109995 2.774901 2.180639 13.956104 2.804467 16.355462 8.846596 9.155383 7.871922 7.494035 10.063598 10.335958 6.757655 6.310735 11.400124 11.642578 5.546837 4.920836 12.835052 12.659592 4.542173 3.101145 2.537765 0.000000 14.916218 14.025223 8.699126 7.378095 9.957835 6.132453 11.266943 4.798115 12.518127 3.600267 2.183329 1.108622 2.805667 2.184598 13.812766 2.808604 16.239824 8.847307 8.805469 7.453215 7.486554 10.042649 10.005421 6.285623 6.322306 11.388208 11.358114 4.965171 4.941406 12.561954 12.632719 3.788546 2.529748 3.088535 1.775701 0.000000 12.406930 11.597112 6.321244 5.062717 7.544509 3.926703 8.821781 2.779929 10.056862 2.121729 2.229955 2.889052 1.103046 4.321411 11.340439 5.354195 13.725523 6.249560 6.709485 5.493799 4.904673 7.445293 7.835348 4.534701 3.797750 8.777503 9.111562 3.525271 2.439108 10.279424 10.028150 3.096514 3.125013 2.591871 2.658519 3.217063 0.000000 16.483381 15.338463 10.228479 9.149301 11.636144 7.724864 12.760002 6.741009 14.138433 5.353184 2.806056 2.178444 4.204594 1.109517 15.295345 2.182780 17.709731 10.064431 10.317314 9.528778 9.233579 11.710694 11.927730 7.853927 7.485763 12.635927 12.839237 7.297026 6.812310 14.386337 14.242943 5.477561 3.153235 2.540436 2.532703 3.096576 4.494046 0.000000 16.381698 15.194671 10.074417 8.977446 11.490826 7.529957 12.627045 6.519478 14.010205 5.052627 2.805029 2.178295 4.228438 1.109256 15.169688 2.182355 17.608083 10.069539 10.012742 9.191112 9.232536 11.697859 11.647765 7.456044 7.499671 12.629850 12.586649 6.870291 6.831904 14.148566 14.224294 4.874712 2.594640 3.091105 3.094090 2.538694 4.848917 1.774698 0.000000 17.635901 16.759606 11.454309 10.157599 12.715531 8.912747 14.008194 7.618277 15.261520 6.443961 4.287691 2.842020 5.285368 2.197935 16.550600 1.106479 18.958095 11.432016 11.662564 10.364166 10.087669 12.665785 12.874035 9.184698 8.868469 13.996773 14.187080 7.935018 7.494585 15.397630 15.266673 6.743787 4.826579 4.452241 2.618815 3.170325 5.276985 2.547986 3.108480 0.000000 17.537844 16.625160 11.313795 9.999610 12.579372 8.741043 13.884124 7.419204 15.139594 6.192767 4.285564 2.840021 5.302320 2.197782 16.431485 1.106369 18.860218 11.434399 11.390218 10.050002 10.084033 12.651219 12.610872 8.842717 8.878234 13.989059 13.955312 7.539238 7.509763 15.171758 15.246578 6.259067 4.478423 4.788932 3.165786 2.621769 5.581728 3.108767 2.548948 1.785579 0.000000 18.488431 17.437671 12.206953 10.996107 13.557056 9.634632 14.777756 8.449645 16.105174 7.103554 4.781225 3.538748 6.069409 2.204504 17.331999 1.105674 19.764221 12.188158 12.266033 11.187350 11.083401 13.634503 13.703403 9.716259 9.591184 14.769009 14.835064 8.749941 8.530487 16.235286 16.215918 7.139322 4.953211 4.903697 3.821192 3.825155 6.339764 2.531872 2.530040 1.787432 1.787410 0.000000 2.059166 3.797294 8.360662 9.594212 7.015056 10.927249 5.813564 12.175089 4.457423 13.473847 15.816587 17.027853 14.485789 18.379671 3.321114 19.595647 1.099015 8.483956 8.536604 9.665606 9.635072 7.061091 7.125263 11.060224 11.038213 5.983288 6.056254 12.180739 12.233120 4.621394 4.480812 13.670034 15.864623 16.021465 17.070110 16.972297 14.435943 18.518447 18.433560 19.676633 19.593791 20.541515 0.000000 2.133852 2.722982 7.767894 9.116374 6.581763 10.331342 5.221204 11.671697 4.125347 12.872028 15.208600 16.484677 13.958207 17.770735 2.736121 19.042859 1.103196 7.924794 7.717736 9.173475 9.360865 6.907825 6.669169 10.292253 10.462397 5.445551 5.139191 11.672978 11.886898 4.267790 4.583535 12.931610 15.138470 15.424733 16.639799 16.421079 14.041971 17.920478 17.722617 19.220573 19.032796 19.945588 1.816441 0.000000 2.133665 2.711966 7.696995 9.073708 6.555506 10.261572 5.156925 11.623036 4.136421 12.815591 15.038206 16.337900 13.783164 17.620006 2.734367 18.911298 1.103082 7.625750 7.822188 9.322647 9.170183 6.682673 6.906097 10.357489 10.223026 5.044105 5.333558 11.772201 11.716401 4.670582 4.285181 12.983001 15.063544 15.142966 16.408279 16.380445 13.767284 17.672539 17.651598 19.015296 18.993450 19.810634 1.816545 1.796426 0.000000 3.4629360 0.0593575 0.0588171 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= 201 202 202 202 202 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 12561 NPrTT= 61866 LenC2= 8716 LenP2D= 27115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.42D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 199 199 200 200 201 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -737.327086123393 -737.402099212185 -0.075013088792 -737.678177855104 -0.276078642920 -736.523663110061 1.154514745043 -737.696041136983 -1.172378026922 -737.820477065749 -0.124435928765 -737.822517380791 -0.002040315042 -737.822825066810 -0.000307686019 -737.822850601176 -0.000025534367 -737.822895708406 -0.000045107230 -737.822893951697 0.000001756709 -737.822896091546 -0.000002139849 -737.822896094791 -0.000000003245 -737.822896121380 -0.000000026588 -737.822896123385 -0.000000002005 -737.822896123472 -0.000000000088 -737.822896123447 0.000000000025 -737.822896123 17 7.349107809730e+02 -3.863727241341e+03 1.317733710751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022734. IVT= 174580 IEndB= 174580 NGot= 939524096 MDV= 610349791 LenX= 610349791 LenY= 610298274 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.40406579e-01 5.56957925e-01 -1.36235110e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002809777 0.019785636 -0.003230012 -0.008876027 -0.041465880 0.007804583 0.003058759 0.004236586 0.000955756 -0.000096080 -0.002517047 0.000978774 -0.001627984 -0.006766748 0.000340443 -0.003782335 0.001204429 -0.001187095 -0.001527787 0.000841893 0.000069799 0.000700873 -0.001641720 0.002358809 0.004984338 -0.005034539 0.001120878 -0.010204627 0.007339886 -0.000521358 -0.004931046 0.006143979 -0.002311204 0.003332848 -0.007706157 -0.000269967 0.006992609 -0.009692676 0.000246281 0.000791473 0.005066931 -0.000722736 0.029468845 0.030663784 -0.006169492 0.006307281 -0.001589644 0.000847445 -0.023402676 -0.006558695 -0.000301566 -0.000033159 -0.005894933 -0.005369749 -0.000630228 -0.005034935 0.006284548 -0.000690966 0.006535891 0.005444453 0.000927214 0.005059966 -0.006697102 0.000047547 0.005187800 -0.006743410 0.000271695 0.006421627 0.005475461 -0.000213892 -0.004565900 0.006396688 0.001568498 -0.005459645 -0.004659850 0.000372624 -0.005036079 -0.003668075 0.000082899 -0.003876285 0.004716608 -0.003522487 0.006998911 0.006477396 0.001813555 0.003323473 -0.005868910 -0.001544971 0.008280284 0.001879840 -0.002160252 0.007227747 -0.003651624 0.000119467 -0.005938230 0.007637691 -0.001672439 -0.003384456 0.005568344 0.004185515 -0.005930400 -0.006521907 0.000302061 0.004784849 -0.005762319 -0.001458289 0.004421046 0.004879041 -0.000099803 0.005646884 -0.007651178 -0.000978296 -0.006055705 -0.005444534 -0.001683747 -0.005473361 0.005756284 0.001147185 0.004637438 -0.005525011 0.000430157 0.005301754 0.005164786 0.008044824 -0.001750437 0.000750253 -0.000567042 0.006261764 -0.001149018 -0.001548453 -0.006488231 0.004084605 -0.000887900 -0.007510856 -0.001812652 0.041465880 0.007294879 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -737.833823672487 -737.833847426520 -0.000023754033 -737.833847416559 0.000000009961 -737.833847442581 -0.000000026022 -737.833847457257 -0.000000014676 -737.833847457982 -0.000000000724 -737.833847458032 -0.000000000051 -737.833847458007 0.000000000025 -737.833847458 8 7.338644210438e+02 -3.832143850963e+03 1.302608486597e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022734. IVT= 174580 IEndB= 174580 NGot= 939524096 MDV= 610349791 LenX= 610349791 LenY= 610298274 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.803571 -18.758241 -10.025165 -9.948361 -9.911179 -9.892304 -9.889845 -9.889634 -9.889163 -9.889078 -9.888367 -9.886235 -9.886219 -9.885858 -9.885774 -9.884619 -9.877502 -1.003843 -0.926478 -0.735605 -0.727922 -0.714821 -0.696416 -0.675519 -0.655274 -0.633118 -0.604199 -0.569462 -0.542707 -0.517978 -0.512607 -0.508199 -0.495380 -0.482459 -0.442228 -0.437223 -0.421787 -0.414017 -0.408211 -0.405098 -0.391143 -0.385660 -0.375889 -0.371599 -0.367862 -0.363538 -0.352811 -0.344951 -0.332408 -0.330244 -0.327430 -0.315881 -0.307518 -0.302014 -0.296499 -0.294992 -0.289073 -0.287879 -0.280231 -0.279353 -0.278384 -0.272887 -0.272452 -0.261437 -0.254301 -0.224819 -0.201365 -0.042180 -0.006963 0.044900 0.082224 0.085299 0.089447 0.093428 0.099447 0.103432 0.113008 0.115873 0.121701 0.125457 0.139067 0.142242 0.145178 0.147934 0.152711 0.161432 0.163846 0.164011 0.168351 0.169660 0.173405 0.174616 0.177086 0.180990 0.183086 0.190607 0.192707 0.194178 0.199803 0.203057 0.203615 0.210340 0.216886 0.223933 0.226840 0.229812 0.233479 0.237021 0.242839 0.245585 0.249424 0.255745 0.271784 0.273233 0.279237 0.279522 0.289776 0.292605 0.299019 0.306716 0.309567 0.310680 0.315619 0.321051 0.328579 0.334282 0.342796 0.345933 0.363083 0.367944 0.374265 0.385442 0.391183 0.406607 0.409954 0.413044 0.425870 0.430570 0.439141 0.444855 0.456178 0.458081 0.468665 0.478051 0.491505 0.495024 0.506051 0.510681 0.516718 0.530913 0.537578 0.549136 0.560224 0.579871 0.597387 0.638934 0.653111 0.665245 0.712104 0.722056 0.734447 0.797524 0.818943 0.827502 0.836330 0.851322 0.857574 0.873774 0.890706 0.902071 0.927315 0.941138 0.968108 0.970144 0.983639 0.995490 0.997401 1.009386 1.018150 1.021188 1.025983 1.037984 1.041958 1.051464 1.075716 1.086026 1.090534 1.103608 1.109538 1.132052 1.135744 1.152840 1.159775 1.168062 1.173484 1.176817 1.188956 1.203447 1.222024 1.276593 1.283144 1.324641 1.371112 1.394217 1.441373 1.453136 1.540672 1.641360 1.711152 22.400646 22.439890 22.503450 22.517711 22.537026 22.573478 22.605660 22.618767 22.649326 22.663580 22.676022 22.679430 22.686758 22.692694 22.745649 41.502745 41.539355 29.116156 29.117136 15.957383 15.958612 15.955877 15.958056 15.958106 15.955408 15.957714 15.957328 15.957589 15.958199 15.958997 15.958763 15.957438 15.958547 15.957751 2.490701 2.825349 1.355558 1.396606 1.361921 1.432070 1.461811 1.495503 1.495294 1.500323 1.489765 1.517521 1.385010 1.171861 1.243085 1.754699 1.161822 1.405328 1.009798 0.969515 0.896406 1.617698 1.368516 1.053071 1.066770 1.387377 1.007844 1.167274 1.220115 1.185492 1.152105 1.321182 1.253618 1.224062 1.291185 1.301832 1.954726 1.186984 1.203284 1.141474 1.339297 1.182823 1.272802 1.111821 1.033281 1.023944 1.522000 2.291004 2.422033 1.209593 2.253186 1.394582 1.988849 1.138426 0.941936 0.976669 1.070320 1.075093 0.983831 1.000459 1.072593 1.011717 1.101588 1.193981 1.245200 1.171670 1.087749 1.691823 1.062841 1.105047 1.208070 1.113874 1.256673 1.194820 1.169310 1.219390 0.990728 1.119676 1.232739 1.218692 1.124144 1.258562 1.824403 1.218607 1.250202 1.331608 1.515815 1.413139 1.241740 1.528973 1.560930 1.451550 1.420070 1.471501 1.321547 1.356419 1.345358 1.343925 1.459822 1.446632 1.142035 1.418180 1.053964 1.506121 1.394217 1.339146 1.916247 1.411720 1.515321 1.814078 1.604398 1.777333 1.667347 1.674693 1.851452 1.707197 1.673879 1.941811 1.456902 1.578342 2.110114 2.339382 2.116713 2.032156 1.648264 2.175586 1.716618 1.981919 2.162253 2.512599 3.013093 2.310996 2.498367 1.572061 1.777694 1.753895 2.175954 1.660562 2.171589 2.847317 2.137977 2.589299 2.291119 2.245666 2.251971 2.742662 2.686820 2.865257 2.954997 2.820915 2.925061 2.954628 2.921811 3.077900 2.967259 3.073023 3.121261 2.526470 3.069109 2.957166 3.000040 2.713171 2.993362 2.853510 2.695068 2.544032 2.669721 2.574683 2.574839 2.647941 2.608223 2.609777 2.598849 2.634363 2.593842 2.609974 2.587592 2.631354 2.593601 2.597227 2.642413 2.746482 2.720472 2.813046 2.764689 2.816679 2.820853 2.779236 2.759953 2.848246 5.049835 5.314207 57.406399 57.404734 57.393490 57.414660 57.410960 57.414379 57.410490 57.405265 57.397977 57.386132 57.378046 57.375448 57.376874 57.372896 57.393855 105.849987 105.841911 7.338644210438D+02 PT3238.300S 2017-07-17T12:15:41.000+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 42 43 44 45 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.230112 -0.214051 -0.391114 -0.387824 -0.382295 -0.384632 -0.381584 -0.468323 -0.517446 -0.213407 -0.464150 -0.353314 -0.215280 -0.359835 0.211538 -0.700769 -0.526709 0.204013 0.197983 0.194385 0.199621 0.196902 0.196170 0.199449 0.212943 0.216772 0.219121 0.201217 0.207165 0.244702 0.244538 0.238193 0.207773 0.200231 0.194438 0.210757 0.238463 0.198241 0.201861 0.211279 0.212377 0.217103 0.236208 0.238855 0.238548 0.00000 -9.89230 -9.88984 -9.88963 -9.88916 -9.88908 -9.88837 -9.88623 -9.88622 -9.88586 -9.88577 -9.88462 -9.87750 -1.00384 -0.92648 -0.73560 -0.72792 -0.71482 -0.69642 -0.67552 -0.65527 -0.63312 -0.60420 -0.56946 -0.54271 -0.51798 -0.51261 -0.50820 -0.49538 -0.48246 -0.44223 -0.43722 -0.42179 -0.41402 -0.40821 -0.40510 -0.39114 -0.38566 -0.37589 -0.37160 -0.36786 -0.36354 -0.35281 -0.34495 -0.33241 -0.33024 -0.32743 -0.31588 -0.30752 -0.30201 -0.29650 -0.29499 -0.28907 -0.28788 -0.28023 -0.27935 -0.27838 -0.27289 -0.27245 -0.26144 -0.25430 -0.22482 -0.20137 -0.04218 -0.00696 0.04490 0.08222 0.08530 0.08945 0.09343 0.09945 0.10343 0.11301 0.11587 0.12170 0.12546 0.13907 0.14224 0.14518 0.14793 0.15271 0.16143 0.16385 0.16401 0.16835 0.16966 0.17340 0.17462 0.17709 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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 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13242 0.85927 0.95349 0.89094 0.96828 1.18778 1.25414 0.14789 0.40159 0.47127 1.13254 0.85916 0.97715 0.85554 1.30850 1.05108 1.01633 0.44713 0.21664 0.37300 1.17431 0.81421 0.72329 0.62113 0.85701 0.87847 0.91673 0.04719 0.14123 0.21130 1.17431 0.81422 0.72373 0.61860 0.85964 0.87805 0.91406 0.04713 0.14193 0.19951 1.17430 0.81422 0.72308 0.62108 0.86012 0.87832 0.91413 0.04659 0.14025 0.19518 1.17432 0.81422 0.72531 0.61489 0.85040 0.87837 0.91808 0.03785 0.13855 0.22730 1.17428 0.81426 0.72332 0.61834 0.84369 0.88509 0.93168 0.04643 0.11251 0.22686 1.17429 0.81420 0.72515 0.64876 0.86440 0.88163 0.92046 0.08054 0.14710 0.20265 1.17424 0.81416 0.72572 0.64577 0.85524 0.89719 0.93383 0.07593 0.15496 0.22660 1.17448 0.81406 0.75512 0.48334 0.88179 0.80729 0.88454 0.07290 0.19154 0.13549 1.17429 0.81420 0.72572 0.64727 0.86434 0.88169 0.92048 0.07887 0.14811 0.19524 1.17434 0.81426 0.72709 0.60439 0.85016 0.87743 0.91684 0.03180 0.13628 0.21392 1.17448 0.81407 0.75551 0.48232 0.88206 0.80685 0.88440 0.07023 0.19162 0.13688 1.17431 0.81429 0.72497 0.60567 0.85305 0.87997 0.91612 0.04741 0.13843 0.19197 1.17470 0.81392 0.80691 0.26334 0.85440 0.85051 0.71248 0.04425 0.06880 0.18132 1.17426 0.81436 0.72491 0.68472 0.88497 0.89755 0.91630 0.16935 0.19543 0.23235 1.17437 0.81434 0.75141 0.67078 0.72980 0.92212 0.97732 0.09785 0.16493 0.20338 0.51355 0.28905 0.51350 0.29129 0.51357 0.29741 0.51396 0.29205 0.51380 0.29504 0.51366 0.29676 0.51400 0.29080 0.51352 0.27549 0.51268 0.27475 0.51190 0.26749 0.51053 0.29513 0.51376 0.28101 0.50622 0.24904 0.50723 0.24557 0.51595 0.25986 0.51357 0.28456 0.51033 0.29760 0.51374 0.29750 0.51305 0.28260 0.51596 0.26041 0.51385 0.29373 0.51422 0.29012 0.51088 0.27964 0.51081 0.27841 0.51135 0.27350 0.51319 0.25433 0.51013 0.24980 0.51007 0.24900 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 42 43 44 45 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.267077 -0.237060 -0.384886 -0.371184 -0.367267 -0.379296 -0.376454 -0.459156 -0.503653 -0.200554 -0.450213 -0.346510 -0.198416 -0.346187 0.229383 -0.694225 -0.506306 0.197403 0.195207 0.189024 0.193989 0.191157 0.189573 0.195198 0.210991 0.212573 0.220607 0.194340 0.205229 0.244736 0.247205 0.224195 0.201866 0.192073 0.188765 0.204352 0.223625 0.192421 0.195659 0.209481 0.210779 0.215153 0.232475 0.240063 0.240923 0.00000 -1.37690941e-01 5.72929775e-01 -1.27487474e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3500 1.4562 -0.3240 1.5324 -93.3956 -113.5324 -104.1536 -9.4465 1.6254 0.6087 10.2982 -9.8385 -0.4597 -9.4465 1.6254 0.6087 -283.1393 2.5103 0.8088 9.8405 21.8213 -25.4956 -21.3706 -1.4761 -1.4365 -13.8986 -19717.5854 -459.0742 -227.0505 -252.0333 115.2774 -30.3100 8.2051 -13.3357 -0.2595 -4114.6239 -3730.9793 -100.8125 54.6336 8.7744 13.4047 0 -737.8338475 3.722E-9 7.452E-6 7.6564797,-7.3147011,-0.3417786,-7.0232775,1.2084469,0.4525338 C01[X(C15H28O2)] -0.1376909 0.5729298 -0.1274875 @ 0.000009586 -0.000021932 -0.000018684 -0.000003595 -0.000015637 0.000000633 0.000008102 -0.000003044 0.000003637 -0.000004263 0.000002506 0.000001988 -0.000000805 0.000007513 0.000000501 0.000006243 -0.000004037 -0.000003862 -0.000011103 -0.000015295 0.000004699 -0.000008615 0.000001902 -0.000001044 0.000028267 0.000025825 -0.000001251 0.000010745 -0.000007606 -0.000012426 0.000020839 0.000013360 -0.000002061 -0.000012259 -0.000005684 -0.000002939 -0.000019484 -0.000006080 0.000007908 0.000002876 0.000000674 -0.000002992 -0.000026661 0.000001754 0.000010283 -0.000001369 0.000005394 0.000001962 0.000004199 0.000008565 0.000017641 -0.000000782 0.000001141 -0.000006349 -0.000000506 -0.000006697 -0.000000129 -0.000000656 0.000001833 0.000004865 0.000000330 0.000001996 -0.000000646 -0.000002287 0.000002848 0.000000123 0.000001983 -0.000002269 0.000004601 -0.000000546 -0.000003220 0.000002316 0.000002275 -0.000001506 -0.000003589 0.000002191 0.000000131 -0.000002877 0.000000828 -0.000003488 -0.000002792 -0.000002098 -0.000001715 0.000008525 0.000000377 0.000004530 0.000000229 -0.000004348 -0.000003718 0.000000073 -0.000004374 0.000001423 0.000004930 0.000002493 -0.000000873 0.000005476 -0.000001727 -0.000000083 0.000003052 -0.000006088 -0.000002769 -0.000005361 0.000000326 0.000005787 -0.000003304 0.000002547 0.000004536 0.000003640 0.000004877 0.000014194 -0.000002141 0.000002243 0.000002257 -0.000005727 -0.000001053 -0.000000794 0.000000198 -0.000002040 0.000007461 -0.000002529 -0.000001321 0.000001241 0.000004039 0.000002004 -0.000001444 -0.000003282 -0.000002341 0.000002347 0.000002902 0.000004041 -0.000012392 -0.000002122 0.000000949 0.000001064 -0.000008115 212.15929999999992 AuxInfo=1/0/N:16,17,14,12,11,13,10,8,6,4,3,5,7,9,15,2,1/CRV:6.3,7.3,15.3,16.1/rA:45OO1CCCCCCCC3CCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;;s11;s10s11;s12;s1s2s9;s14;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000143343 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C15H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:16,17,14,12,11,13,10,8,6,4,3,5,7,9,15,2,1/CRV:6.3,7.3,15.3,16.1/rA:45OO1CCCCCCCC3CCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;;s11;s10s11;s12;s1s2s9;s14;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10936.inp" -scrdir="/scratch/" chk=000143343-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 000143343 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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| 0.000051 0.000016 0.115348 0.025797 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.704302e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1057.8371212268 226 520 226 67 67 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 45 45 45 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 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:16,17,14,12,11,13,10,8,6,4,3,5,7,9,15,2,1/CRV:6.3,7.3,15.3,16.1/rA:45OO1CCCCCCCC3CCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;;s11;s10s11;s12;s1s2s9;s14;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328876 0.000000 6.307553 5.366812 0.000000 7.538621 6.834190 1.545129 0.000000 4.958582 4.442404 1.545363 2.580706 0.000000 8.870750 7.900468 2.580483 1.545081 3.963115 0.000000 3.775283 2.916027 2.575295 3.959316 1.544276 5.155706 0.000000 10.120040 9.330126 3.966565 2.581573 5.162231 1.552501 6.505275 0.000000 2.399899 2.483374 3.945589 5.141524 2.560823 6.488555 1.541023 7.723018 0.000000 11.415862 10.434931 5.137592 3.933019 6.478934 2.557949 7.712250 1.514502 9.025418 0.000000 13.769350 12.673812 7.483405 6.376698 8.883009 4.945160 10.039341 3.974461 11.403979 2.554472 0.000000 14.976189 14.008723 8.722619 7.479762 10.042046 6.155263 11.292426 4.940425 12.592539 3.648400 1.552748 0.000000 12.437080 11.479381 6.192706 4.987699 7.522651 3.652407 8.753802 2.555473 10.061783 1.359086 1.514597 2.557461 0.000000 16.328931 15.245616 10.040171 8.875048 11.416510 7.478770 12.605113 6.369369 13.953532 4.979237 2.582556 1.545724 3.934209 0.000000 1.402143 1.251739 5.129633 6.470952 3.924308 7.709678 2.554899 9.038695 1.519665 10.265116 12.588211 13.845544 11.304054 15.157179 0.000000 17.542791 16.567116 11.287225 10.029546 12.600485 8.713111 13.859763 7.467342 15.155308 6.178312 3.962932 2.574808 5.131902 1.543993 16.413721 0.000000 1.482968 2.731589 7.565268 8.878790 6.308655 10.145211 4.991534 11.455304 3.773944 12.701033 15.016658 16.271535 13.725611 17.588469 2.441567 18.841843 0.000000 6.474388 5.375797 1.109835 2.180365 2.180448 2.817255 2.802910 4.260263 4.236176 5.283699 7.415127 8.730762 6.181708 9.996835 5.262808 11.300002 7.652540 0.000000 6.511578 5.289383 1.109953 2.179973 2.179443 2.801585 2.801901 4.252546 4.234864 5.238190 7.570286 8.862502 6.400663 10.100818 5.242548 11.391500 7.670339 1.775219 0.000000 7.627896 7.082595 2.180733 1.110568 2.802806 2.178891 4.244305 2.808259 5.251832 4.197964 6.737734 7.715044 5.356477 9.131862 6.634271 10.200930 8.999336 3.096291 2.541885 0.000000 7.611747 7.155370 2.180923 1.110270 2.817722 2.180586 4.254672 2.805058 5.268190 4.235776 6.542249 7.545234 5.073672 8.997189 6.662719 10.081092 8.997995 2.531009 3.096081 1.776200 0.000000 5.058227 4.917085 2.179405 2.807210 1.110416 4.254443 2.183931 5.279551 2.792090 6.671350 9.009487 10.096792 7.585759 11.518517 4.223919 12.647528 6.466802 2.536333 3.094615 3.119410 2.587376 0.000000 5.106784 4.821424 2.178489 2.807238 1.110556 4.243240 2.182292 5.273240 2.791451 6.634612 9.136654 10.210373 7.764681 11.608001 4.198826 12.728790 6.488305 3.094684 2.532237 2.570983 3.144007 1.776828 0.000000 9.014932 7.850587 2.814107 2.180301 4.249160 1.109890 5.273904 2.185326 6.666369 2.763747 5.087583 6.359299 4.005457 7.568751 7.785050 8.853716 10.222898 3.152337 2.577973 2.530246 3.096093 4.786807 4.427918 0.000000 9.005907 7.917156 2.815928 2.185832 4.264256 1.108488 5.285001 2.182413 6.684099 2.815641 4.818392 6.147737 3.613582 7.399633 7.812500 8.711121 10.225296 2.597654 3.123786 3.098399 2.545037 4.465860 4.789959 1.775349 0.000000 4.041953 2.927194 2.810648 4.253652 2.183531 5.284796 1.107301 6.694736 2.176082 7.816918 9.995475 11.305498 8.752900 12.577464 2.807041 13.876904 5.116609 2.581879 3.131047 4.784411 4.450310 2.544018 3.099165 5.468017 5.179303 0.000000 4.100229 2.763900 2.813194 4.256131 2.185454 5.278775 1.106572 6.692306 2.174191 7.788550 10.112583 11.409231 8.910378 12.661880 2.767996 13.953290 5.141667 3.132994 2.583828 4.450098 4.795579 3.101361 2.543366 5.161659 5.462981 1.767908 0.000000 10.136770 9.474777 4.217562 2.766103 5.228550 2.172116 6.639551 1.111578 7.747671 2.158022 4.580895 5.338772 3.256245 6.775640 9.110893 7.746621 11.501532 4.760703 4.425130 2.531595 3.072852 5.395809 5.102452 2.544300 3.087385 7.002743 6.782653 0.000000 10.200337 9.583953 4.271041 2.837074 5.311278 2.188342 6.709154 1.108136 7.834192 2.158438 4.194033 5.006061 2.679922 6.502512 9.198932 7.506203 11.570918 4.453065 4.800687 3.173608 2.606851 5.194187 5.495800 3.100205 2.521986 6.832909 7.065967 1.779654 0.000000 2.685917 3.123938 4.242879 5.263968 2.795644 6.671346 2.190975 7.802963 1.108936 9.145370 11.610037 12.732983 10.249668 14.117801 2.135145 15.267999 4.064754 4.779156 4.442563 5.137401 5.448806 3.111421 2.566675 6.794210 7.038535 3.100978 2.555529 7.668541 7.961760 0.000000 2.552115 3.225495 4.273009 5.304267 2.832492 6.713593 2.200387 7.848421 1.106730 9.209390 11.546433 12.681942 10.153931 14.081760 2.142441 15.240613 3.983958 4.463387 4.804116 5.474227 5.196080 2.608767 3.159054 7.061561 6.854500 2.547527 3.104854 7.909356 7.802799 1.764469 0.000000 11.616918 10.490495 5.353699 4.311610 6.747208 2.887507 7.884290 2.229173 9.243214 1.103063 2.777564 3.920790 2.121396 5.046012 10.412924 6.301281 12.853059 5.563155 5.221657 4.473174 4.848032 7.106042 6.840635 2.644239 3.230377 8.034294 7.804729 2.589756 3.124829 9.322435 9.551504 0.000000 13.817110 12.600766 7.515021 6.501304 8.962269 5.007201 10.053005 4.191803 11.457882 2.677643 1.108158 2.187821 2.158075 2.826849 12.589514 4.262039 15.025980 7.502427 7.438364 6.797116 6.845637 9.221728 9.168275 4.903470 4.961396 10.050320 10.004608 4.696343 4.671269 11.629768 11.704515 2.435094 0.000000 13.995909 12.826517 7.777020 6.796359 9.207218 5.351873 10.276051 4.586571 11.673142 3.258666 1.111471 2.172588 2.159618 2.777336 12.797077 4.221447 15.201586 7.550213 7.895933 7.306734 6.909600 9.299707 9.581409 5.539021 4.994453 10.112654 10.374016 5.356846 4.703920 11.977664 11.787885 3.525927 1.779604 0.000000 15.033483 14.185960 8.882529 7.592144 10.130954 6.375668 11.421194 5.101082 12.667183 4.016372 2.186860 1.109995 2.774901 2.180639 13.956104 2.804467 16.355463 8.846597 9.155383 7.871922 7.494036 10.063598 10.335958 6.757656 6.310736 11.400124 11.642578 5.546837 4.920837 12.835052 12.659592 4.542173 3.101144 2.537765 0.000000 14.916218 14.025223 8.699126 7.378095 9.957836 6.132454 11.266943 4.798116 12.518127 3.600267 2.183329 1.108621 2.805667 2.184598 13.812766 2.808604 16.239824 8.847307 8.805469 7.453215 7.486554 10.042649 10.005421 6.285624 6.322307 11.388208 11.358114 4.965171 4.941406 12.561955 12.632719 3.788546 2.529748 3.088535 1.775700 0.000000 12.406929 11.597112 6.321244 5.062717 7.544509 3.926703 8.821781 2.779929 10.056862 2.121728 2.229954 2.889052 1.103046 4.321410 11.340439 5.354195 13.725524 6.249560 6.709484 5.493799 4.904673 7.445293 7.835348 4.534701 3.797750 8.777502 9.111562 3.525271 2.439108 10.279424 10.028150 3.096514 3.125012 2.591871 2.658519 3.217063 0.000000 16.483381 15.338463 10.228479 9.149300 11.636144 7.724865 12.760002 6.741008 14.138432 5.353183 2.806056 2.178444 4.204594 1.109517 15.295345 2.182780 17.709732 10.064431 10.317314 9.528778 9.233579 11.710694 11.927730 7.853927 7.485763 12.635926 12.839237 7.297026 6.812310 14.386337 14.242943 5.477561 3.153235 2.540436 2.532702 3.096575 4.494046 0.000000 16.381697 15.194671 10.074416 8.977445 11.490827 7.529957 12.627045 6.519477 14.010205 5.052626 2.805029 2.178295 4.228438 1.109256 15.169688 2.182355 17.608083 10.069539 10.012742 9.191112 9.232536 11.697859 11.647765 7.456044 7.499671 12.629850 12.586648 6.870291 6.831904 14.148566 14.224294 4.874712 2.594639 3.091105 3.094089 2.538693 4.848916 1.774698 0.000000 17.635901 16.759606 11.454309 10.157598 12.715531 8.912747 14.008194 7.618277 15.261520 6.443960 4.287690 2.842020 5.285368 2.197935 16.550599 1.106478 18.958095 11.432016 11.662564 10.364166 10.087669 12.665785 12.874034 9.184698 8.868469 13.996772 14.187080 7.935018 7.494585 15.397630 15.266672 6.743787 4.826579 4.452241 2.618815 3.170324 5.276985 2.547986 3.108479 0.000000 17.537843 16.625160 11.313795 9.999610 12.579373 8.741043 13.884124 7.419204 15.139594 6.192766 4.285564 2.840021 5.302321 2.197781 16.431485 1.106369 18.860219 11.434399 11.390218 10.050003 10.084033 12.651219 12.610872 8.842717 8.878234 13.989059 13.955312 7.539239 7.509764 15.171758 15.246578 6.259067 4.478423 4.788932 3.165786 2.621769 5.581728 3.108767 2.548947 1.785578 0.000000 18.488430 17.437671 12.206953 10.996106 13.557056 9.634632 14.777755 8.449645 16.105173 7.103554 4.781225 3.538748 6.069409 2.204504 17.331999 1.105674 19.764221 12.188158 12.266033 11.187350 11.083401 13.634504 13.703402 9.716259 9.591184 14.769009 14.835063 8.749941 8.530487 16.235286 16.215918 7.139322 4.953211 4.903697 3.821192 3.825154 6.339763 2.531872 2.530040 1.787432 1.787410 0.000000 2.059167 3.797294 8.360662 9.594213 7.015055 10.927249 5.813564 12.175089 4.457424 13.473848 15.816587 17.027852 14.485789 18.379671 3.321115 19.595647 1.099015 8.483956 8.536604 9.665607 9.635072 7.061091 7.125263 11.060224 11.038213 5.983289 6.056255 12.180739 12.233120 4.621394 4.480813 13.670034 15.864624 16.021465 17.070110 16.972298 14.435944 18.518447 18.433560 19.676633 19.593791 20.541515 0.000000 2.133852 2.722982 7.767894 9.116375 6.581762 10.331342 5.221205 11.671697 4.125348 12.872029 15.208600 16.484677 13.958207 17.770735 2.736122 19.042859 1.103196 7.924794 7.717736 9.173475 9.360865 6.907825 6.669170 10.292253 10.462397 5.445551 5.139192 11.672978 11.886898 4.267790 4.583536 12.931610 15.138470 15.424733 16.639799 16.421079 14.041971 17.920478 17.722616 19.220573 19.032796 19.945588 1.816441 0.000000 2.133666 2.711966 7.696995 9.073708 6.555505 10.261571 5.156925 11.623036 4.136421 12.815591 15.038206 16.337899 13.783163 17.620006 2.734367 18.911298 1.103083 7.625749 7.822188 9.322647 9.170183 6.682673 6.906097 10.357488 10.223026 5.044106 5.333558 11.772200 11.716401 4.670582 4.285181 12.983001 15.063544 15.142966 16.408279 16.380445 13.767283 17.672539 17.651598 19.015295 18.993450 19.810634 1.816546 1.796427 0.000000 C15H28O2 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 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:16,17,14,12,11,13,10,8,6,4,3,5,7,9,15,2,1/CRV:6.3,7.3,15.3,16.1/rA:45OO1CCCCCCCC3CCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;;s11;s10s11;s12;s1s2s9;s14;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s14;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.4629366 0.0593575 0.0588171 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= 12561 NPrTT= 61866 LenC2= 8716 LenP2D= 27115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.42D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 199 199 200 200 202 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -737.365988687948 -737.400703026729 -0.034714338781 -737.661127803527 -0.260424776798 -736.586980778886 1.074147024641 -737.731664078119 -1.144683299233 -737.830535762498 -0.098871684379 -737.832823409374 -0.002287646876 -737.833600848108 -0.000777438733 -737.833624614739 -0.000023766631 -737.833851816978 -0.000227202239 -737.833851638830 0.000000178148 -737.833851958495 -0.000000319665 -737.833851990226 -0.000000031730 -737.833852005106 -0.000000014880 -737.833852008160 -0.000000003054 -737.833852008238 -0.000000000078 -737.833852008256 -0.000000000018 -737.833852008 17 7.338643965642e+02 -3.832143818438e+03 1.302608448639e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023118. IVT= 174964 IEndB= 174964 NGot= 939524096 MDV= 610349407 LenX= 610349407 LenY= 610297890 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= 25651 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334861360. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 2.01D+02 7.71D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 7.52D+01 3.14D+00. 135 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 1.80D-01 5.03D-02. 133 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 8.04D-05 7.73D-04. 53 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 4.16D-09 6.17D-06. 3 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 1.27D-13 2.69D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 594 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.603 -4.655 143.423 6.763 2.520 132.879 291.630 -12.854 258.170 20.926 9.628 239.576 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2214.900S 2017-07-17T12:25:04.000+02:00 -18.80357 -18.75824 -10.02517 -9.94836 -9.91118 -9.89230 -9.88984 -9.88964 -9.88917 -9.88908 -9.88837 -9.88624 -9.88622 -9.88586 -9.88577 -9.88462 -9.87750 -1.00384 -0.92648 -0.73561 -0.72792 -0.71482 -0.69642 -0.67552 -0.65527 -0.63312 -0.60420 -0.56946 -0.54271 -0.51798 -0.51261 -0.50820 -0.49538 -0.48246 -0.44223 -0.43722 -0.42179 -0.41402 -0.40821 -0.40510 -0.39114 -0.38566 -0.37589 -0.37160 -0.36786 -0.36354 -0.35281 -0.34495 -0.33241 -0.33024 -0.32743 -0.31588 -0.30752 -0.30201 -0.29650 -0.29499 -0.28907 -0.28788 -0.28023 -0.27935 -0.27838 -0.27289 -0.27245 -0.26144 -0.25430 -0.22482 -0.20137 -0.04218 -0.00696 0.04490 0.08222 0.08530 0.08944 0.09342 0.09945 0.10343 0.11300 0.11587 0.12170 0.12546 0.13906 0.14224 0.14518 0.14793 0.15271 0.16143 0.16384 0.16401 0.16835 0.16966 0.17340 0.17461 0.17708 0.18099 0.18309 0.19061 0.19271 0.19418 0.19980 0.20306 0.20361 0.21034 0.21688 0.22393 0.22684 0.22981 0.23348 0.23702 0.24284 0.24558 0.24942 0.25574 0.27178 0.27323 0.27923 0.27952 0.28977 0.29260 0.29901 0.30672 0.30956 0.31068 0.31562 0.32105 0.32858 0.33428 0.34280 0.34593 0.36308 0.36794 0.37427 0.38544 0.39118 0.40660 0.40995 0.41303 0.42587 0.43056 0.43913 0.44485 0.45618 0.45808 0.46866 0.47805 0.49151 0.49502 0.50605 0.51068 0.51672 0.53091 0.53758 0.54913 0.56022 0.57987 0.59740 0.63893 0.65311 0.66524 0.71210 0.72205 0.73445 0.79753 0.81894 0.82750 0.83633 0.85132 0.85757 0.87377 0.89071 0.90207 0.92731 0.94113 0.96811 0.97014 0.98364 0.99549 0.99740 1.00939 1.01815 1.02119 1.02598 1.03798 1.04196 1.05146 1.07572 1.08603 1.09053 1.10361 1.10954 1.13205 1.13574 1.15284 1.15977 1.16806 1.17348 1.17682 1.18896 1.20345 1.22203 1.27659 1.28314 1.32464 1.37111 1.39420 1.44137 1.45312 1.54067 1.64136 1.71116 22.40064 22.43989 22.50345 22.51771 22.53702 22.57348 22.60566 22.61877 22.64933 22.66358 22.67602 22.67943 22.68676 22.69269 22.74564 41.50274 41.53936 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 42 43 44 45 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.267078 -0.237057 -0.384897 -0.371200 -0.367282 -0.379282 -0.376461 -0.459205 -0.503664 -0.200550 -0.450248 -0.346490 -0.198406 -0.346190 0.229388 -0.694208 -0.506308 0.197408 0.195214 0.189030 0.193997 0.191164 0.189579 0.195201 0.210995 0.212577 0.220611 0.194352 0.205233 0.244739 0.247206 0.224202 0.201865 0.192080 0.188765 0.204353 0.223629 0.192423 0.195658 0.209476 0.210775 0.215147 0.232476 0.240065 0.240922 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 O O C C C C C C C C C C C C C C C -0.267078 -0.237057 0.007725 0.011826 0.013461 0.026915 0.056726 -0.059620 -0.011719 0.023652 -0.056304 0.046627 0.025223 0.041890 0.229388 -0.058810 0.207155 0.00000 1.38061921e-01 -5.77713995e-01 -1.03122467e-01 2.49602542e+02 -4.65534902e+00 1.43423089e+02 6.76250660e+00 2.51984193e+00 1.32879040e+02 -9.1830 -0.9356 -0.0016 0.0000 0.0019 9.2362 15.8281 18.8149 29.5203 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0689 18.2459 25.4498 32.0058 45.2212 52.5770 64.2881 74.2303 88.8558 94.5518 105.8405 114.6111 121.5309 137.2220 142.6830 172.2590 177.8200 193.5775 228.9044 232.3143 280.2397 287.1370 297.9469 355.3337 391.6615 414.8396 479.5077 499.2343 538.5531 552.4125 659.7992 721.7805 726.3286 727.7085 749.5959 767.8851 799.3348 824.1373 832.8996 885.4607 896.6577 917.1015 945.5539 967.9959 974.7618 991.7331 1001.1864 1006.5878 1021.8244 1049.1815 1059.0549 1069.3254 1073.6561 1078.8662 1091.5485 1099.0506 1108.2045 1110.9735 1113.5084 1133.6638 1148.0733 1164.3376 1200.2042 1207.6020 1213.3630 1237.5284 1247.5775 1250.8645 1266.4946 1270.9278 1279.5878 1283.5228 1286.6761 1292.1691 1293.6912 1298.8949 1303.4804 1320.0400 1337.3187 1346.0518 1349.6499 1356.4307 1365.0356 1390.2689 1422.4941 1439.8879 1453.3551 1456.6418 1457.8186 1461.7254 1463.5521 1464.9716 1466.2355 1469.5496 1476.2914 1477.4357 1479.4461 1486.9297 1487.4487 1648.3760 1684.4164 2946.7503 2948.4484 2950.5218 2952.0421 2960.6542 2960.7672 2968.2683 2969.5337 2972.3053 2983.3663 2986.8630 2994.4740 2996.1475 2999.1936 3002.9120 3007.6618 3012.9542 3023.7495 3033.6209 3038.3706 3042.8333 3058.0871 3062.8190 3067.8826 3069.8317 3070.7442 3103.6131 3147.2047 4.6618 4.5806 3.1615 3.1264 2.2201 4.0428 2.4592 2.1305 2.3070 2.1761 1.0831 2.2462 3.7622 2.1901 2.0080 3.7354 2.9515 2.6094 1.1097 3.5209 3.9692 2.2259 3.1797 3.4164 3.9503 3.0989 3.3342 3.5355 2.6058 2.7150 4.8536 1.0651 1.0851 1.1088 1.2480 1.2776 1.3003 1.4882 5.2323 1.7428 1.4334 1.3751 6.3319 1.5156 1.1046 4.9093 1.9594 3.7017 2.4039 3.3957 1.4863 2.5344 2.1245 2.2225 3.3386 2.3227 2.0332 1.5913 1.2883 2.9497 1.4375 2.0897 1.5330 1.4003 1.3364 1.3194 1.2804 1.3343 1.1995 1.2081 1.0698 1.0848 1.2713 1.1365 1.1088 1.2062 1.2811 1.4092 1.4515 1.5531 1.5927 1.6343 1.6956 1.2154 1.1882 1.0827 1.0502 1.0835 1.0817 1.0769 1.0631 1.0515 1.0735 1.0922 1.0686 1.0441 1.0990 1.0803 1.1004 9.0778 6.6624 1.0621 1.0621 1.0590 1.0589 1.0597 1.0587 1.0602 1.0607 1.0363 1.0628 1.0962 1.0665 1.0918 1.0960 1.0297 1.0976 1.0988 1.1022 1.0988 1.1029 1.1033 1.0944 1.1027 1.0905 1.0979 1.0994 1.1044 1.1046 0.0003 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