Gaussian 09 GINC-KIMIK2022 CBGUSER 000170659 EM64L-G09RevD.01 6-Sep-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 172.13849999999996 0 1 AuxInfo=1/0/N:13,14,11,8,9,7,4,10,12,6,3,5,2,1/E:(1,2)/CRV:5.3,6.3,8.3,9.3,10.3,14.1/rA:34O1CCCCC3C3CC3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s5s6;s3;s5;s1s2;s6;s9;s12;s12;s2;s3;s4;s4;s5;s7;s8;s8;s8;s9;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1013.inp" -scrdir="/scratch/" chk=000170659.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 000170659 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 16 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 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 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 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 (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 1 2 2 2 2 3 3 3 3 4 4 5 5 5 6 6 7 8 8 8 9 9 10 11 11 11 12 12 13 13 13 14 14 14 10 4 5 10 15 4 6 8 16 17 18 7 9 19 7 11 20 21 22 23 12 24 25 26 27 28 13 14 29 30 31 32 33 34 1.2265 1.5289 1.5429 1.5024 1.0998 1.5435 1.5227 1.5331 1.0991 1.0983 1.0981 1.5072 1.5024 1.0973 1.3467 1.5044 1.0882 1.0956 1.095 1.0958 1.3463 1.0896 1.1037 1.095 1.0943 1.0954 1.5025 1.5063 1.0949 1.0947 1.0946 1.0954 1.096 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 10 4 4 4 6 6 8 2 2 2 3 3 17 2 2 2 7 7 9 3 3 7 5 5 6 3 3 3 21 21 22 5 5 12 1 1 2 6 6 6 26 26 27 9 9 13 12 12 12 29 29 30 12 12 12 32 32 33 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 5 10 15 10 15 15 6 8 16 8 16 16 3 17 18 17 18 18 7 9 19 9 19 19 7 11 11 6 20 20 21 22 23 22 23 23 12 24 24 2 25 25 26 27 28 27 28 28 13 14 14 29 30 31 30 31 31 32 33 34 33 34 34 111.2745 111.1516 107.938 112.0166 108.6939 105.4883 113.2714 108.7051 107.4201 112.9836 106.6023 107.5406 111.4446 110.166 110.3239 108.8227 110.172 105.7451 110.8863 114.0562 105.0509 109.634 107.785 109.151 122.2631 117.4428 120.2442 124.5039 116.3313 119.1491 110.7501 111.4266 111.3517 107.0766 108.0092 108.0501 128.3544 115.6497 115.9741 123.453 120.7519 115.7877 110.2757 110.7056 112.1719 108.7919 107.3138 107.4421 125.5024 120.2975 114.2001 111.5569 110.4684 110.4015 107.7947 107.7896 108.7231 109.8067 109.6955 115.1274 107.9654 107.7476 106.2244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 10 10 10 15 15 15 4 4 4 10 10 10 15 15 15 4 4 5 5 15 15 6 6 6 8 8 8 16 16 16 4 4 8 8 16 16 4 4 4 6 6 6 16 16 16 2 2 9 9 19 19 2 2 7 7 19 19 3 3 11 11 3 3 3 7 7 7 5 5 24 24 9 9 9 14 14 14 9 9 9 13 13 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 17 18 3 17 18 3 17 18 7 9 19 7 9 19 7 9 19 1 25 1 25 1 25 2 17 18 2 17 18 2 17 18 7 11 7 11 7 11 21 22 23 21 22 23 21 22 23 6 20 6 20 6 20 12 24 12 24 12 24 5 20 5 20 26 27 28 26 27 28 13 14 13 14 29 30 31 29 30 31 32 33 34 32 33 34 -59.6532 179.4475 63.0692 174.7555 53.8562 -62.5222 59.5281 -61.3712 -177.7496 47.6636 -76.6827 163.841 172.7725 48.4263 -71.05 -71.0654 164.5883 45.112 3.0487 -175.9651 -122.128 58.8583 119.7856 -59.2282 39.4632 161.1449 -83.3462 165.9306 -72.3877 43.1211 -77.9836 43.6982 159.207 -9.6122 172.953 -133.7796 48.7857 108.3114 -69.1233 50.9816 170.0605 -69.2228 177.6148 -63.3063 57.4104 -65.0266 54.0523 174.769 -18.0273 160.5176 108.7973 -72.6578 -132.5023 46.0426 -148.5217 33.2584 86.464 -91.7559 -31.3883 150.3918 -1.1772 -179.684 176.1875 -2.3193 50.9462 -69.5021 170.4939 -126.5428 113.0088 -6.9952 179.9951 -0.0233 -1.7899 178.1917 -0.7797 119.1008 -120.609 179.2377 -60.8818 59.4084 112.3553 -129.1466 -9.4326 -67.6611 50.837 170.551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 204 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 7296 LenP2D= 24382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.29D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00161 0.00291 0.00344 0.00600 0.00689 0.00716 0.00718 0.01091 0.01200 0.01340 0.01587 0.01610 0.02859 0.02893 0.03099 0.03660 0.04377 0.04748 0.04921 0.05040 0.05117 0.05392 0.05613 0.05853 0.05923 0.06130 0.06487 0.06866 0.07072 0.07083 0.07166 0.07275 0.07342 0.08129 0.08882 0.12562 0.15071 0.15752 0.15902 0.15993 0.15998 0.15999 0.16000 0.16000 0.16000 0.16006 0.16022 0.16040 0.16101 0.16128 0.16175 0.16335 0.16444 0.17916 0.19458 0.21524 0.22042 0.22698 0.24418 0.24894 0.26765 0.26988 0.27841 0.28498 0.29369 0.29649 0.30931 0.31754 0.31956 0.32022 0.32610 0.33108 0.33400 0.33733 0.33870 0.33917 0.33952 0.34129 0.34160 0.34171 0.34188 0.34217 0.34230 0.34236 0.34262 0.34269 0.34298 0.34387 0.34792 0.35014 0.35265 0.38080 0.54178 0.58601 0.91852 RFO step: Lambda=-6.47493931D-08. 1 2 3 0.00142096 0.00000164 0.00000000 0.00000154 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 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 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 2.37036 2.90671 2.95858 2.87582 2.10968 2.92582 2.90145 2.93171 2.10640 2.08875 2.09279 2.88245 2.88441 2.09477 2.57773 2.87086 2.07737 2.08936 2.08635 2.09043 2.58034 2.07901 2.12199 2.09468 2.09172 2.08598 2.87475 2.87076 2.08526 2.09457 2.09422 2.09420 2.09401 2.08278 1.94834 1.99063 1.89057 1.92919 1.85476 1.84165 1.95116 1.91908 1.88716 1.96714 1.86729 1.86764 1.94543 1.91982 1.90865 1.92485 1.90966 1.85308 1.90840 1.95858 1.88347 1.93024 1.88263 1.89837 2.13286 2.04531 2.10450 2.19242 2.01305 2.07765 1.92020 1.95668 1.93358 1.88112 1.88272 1.88716 2.23383 1.99623 2.05289 2.18744 2.10066 1.99478 1.93893 1.95136 1.94282 1.86033 1.88452 1.88226 2.10329 2.18406 1.99582 1.95238 1.93773 1.93602 1.88759 1.88594 1.86075 1.92786 1.92789 1.98105 1.85805 1.88389 1.88016 -1.08602 3.05648 1.02780 2.99500 0.85431 -1.17436 0.95020 -1.19049 3.06402 0.80438 -1.34411 2.84779 3.03982 0.89134 -1.19995 -1.25346 2.88125 0.78996 -0.21352 2.95441 -2.42567 0.74225 1.85932 -1.25594 0.76231 2.90012 -1.35092 2.96106 -1.18432 0.84783 -1.28870 0.84910 2.88125 -0.23332 2.94248 -2.40548 0.77032 1.82959 -1.27780 0.91834 3.01138 -1.16188 3.10800 -1.08215 1.02778 -1.12728 0.96576 3.07569 -0.27911 2.87607 1.88611 -1.24190 -2.32305 0.83213 -2.12935 1.03668 2.01770 -1.09946 -0.04676 3.11927 -0.00511 3.12243 3.10114 -0.05450 0.92538 -1.15052 3.02621 -2.18259 2.02469 -0.08176 -3.13535 0.01008 -0.01887 3.12655 0.00806 2.11849 -2.09906 -3.13697 -1.02655 1.03909 2.11547 -2.11674 -0.00304 -1.02250 1.02848 -3.14101 0.00001 0.00002 -0.00003 0.00003 0.00002 0.00003 -0.00001 -0.00004 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00005 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00004 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00004 0.00024 -0.00016 -0.00001 -0.00001 0.00007 -0.00011 -0.00001 0.00002 0.00002 -0.00015 -0.00014 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-0.00062 -0.00066 -0.00068 -0.00072 -0.00079 -0.00084 0.00037 0.00034 0.00034 0.00031 0.00028 0.00028 0.00044 0.00041 0.00041 0.00073 0.00075 0.00077 0.00080 0.00095 0.00098 -0.00014 -0.00032 -0.00025 -0.00044 -0.00046 -0.00064 -0.00014 -0.00016 -0.00009 -0.00012 0.00028 0.00023 0.00025 0.00024 0.00019 0.00021 -0.00012 -0.00018 0.00007 0.00001 -0.00084 -0.00085 -0.00079 -0.00079 -0.00080 -0.00073 -0.00123 -0.00124 -0.00132 -0.00128 -0.00130 -0.00137 0.00001 0.00003 -0.00007 0.00009 0.00003 0.00009 -0.00008 -0.00007 0.00004 0.00000 -0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00003 0.00003 0.00005 0.00002 -0.00001 0.00003 0.00007 0.00002 0.00000 0.00002 -0.00007 0.00013 0.00002 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00007 0.00004 -0.00006 0.00011 -0.00002 0.00004 0.00009 -0.00001 -0.00014 -0.00004 0.00007 -0.00011 -0.00003 0.00002 -0.00003 0.00008 0.00009 -0.00007 -0.00001 0.00011 0.00006 -0.00012 0.00003 -0.00001 -0.00006 0.00009 0.00002 -0.00002 0.00000 0.00005 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0.00204 0.00194 0.00207 0.00197 0.00073 0.00060 0.00065 0.00073 0.00060 0.00066 0.00085 0.00072 0.00078 -0.00051 -0.00106 -0.00061 -0.00116 -0.00070 -0.00125 0.00059 0.00057 0.00054 0.00055 0.00053 0.00050 0.00060 0.00058 0.00054 0.00064 0.00092 0.00066 0.00094 0.00084 0.00112 0.00054 0.00022 0.00048 0.00016 0.00037 0.00005 -0.00019 -0.00048 0.00037 0.00008 0.00135 0.00134 0.00124 0.00082 0.00080 0.00071 -0.00023 -0.00012 0.00009 0.00021 -0.00215 -0.00224 -0.00219 -0.00226 -0.00234 -0.00229 -0.00323 -0.00318 -0.00323 -0.00312 -0.00307 -0.00312 2.37034 2.90670 2.95875 2.87575 2.10971 2.92590 2.90144 2.93153 2.10642 2.08877 2.09277 2.88232 2.88427 2.09480 2.57774 2.87082 2.07740 2.08937 2.08640 2.09044 2.58032 2.07905 2.12202 2.09468 2.09172 2.08599 2.87471 2.87083 2.08528 2.09455 2.09419 2.09421 2.09401 2.08280 1.94829 1.99074 1.89057 1.92911 1.85476 1.84166 1.95105 1.91923 1.88704 1.96711 1.86730 1.86773 1.94528 1.91984 1.90876 1.92477 1.90971 1.85314 1.90840 1.95853 1.88331 1.93037 1.88261 1.89847 2.13274 2.04539 2.10456 2.19258 2.01293 2.07758 1.92028 1.95672 1.93370 1.88104 1.88267 1.88704 2.23395 1.99622 2.05278 2.18751 2.10069 1.99469 1.93885 1.95141 1.94280 1.86036 1.88449 1.88232 2.10347 2.18398 1.99573 1.95239 1.93763 1.93598 1.88757 1.88598 1.86086 1.92792 1.92792 1.98107 1.85805 1.88384 1.88010 -1.08630 3.05638 1.02757 2.99478 0.85427 -1.17454 0.94990 -1.19061 3.06376 0.80400 -1.34462 2.84730 3.03949 0.89088 -1.20040 -1.25381 2.88076 0.78948 -0.21152 2.95631 -2.42363 0.74419 1.86139 -1.25397 0.76304 2.90072 -1.35027 2.96179 -1.18372 0.84848 -1.28785 0.84982 2.88202 -0.23383 2.94142 -2.40609 0.76916 1.82889 -1.27904 0.91894 3.01195 -1.16134 3.10855 -1.08162 1.02828 -1.12668 0.96634 3.07623 -0.27847 2.87699 1.88677 -1.24096 -2.32221 0.83325 -2.12881 1.03690 2.01817 -1.09930 -0.04639 3.11932 -0.00531 3.12195 3.10151 -0.05442 0.92674 -1.14918 3.02746 -2.18177 2.02550 -0.08105 -3.13558 0.00996 -0.01878 3.12676 0.00591 2.11625 -2.10125 -3.13923 -1.02889 1.03680 2.11224 -2.11992 -0.00627 -1.02562 1.02540 3.13906 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000012 0.005743 0.001421 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.315440e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 2 3 3 3 3 4 4 5 5 5 6 6 7 8 8 8 9 9 10 11 11 11 12 12 13 13 13 14 14 14 10 4 5 10 15 4 6 8 16 17 18 7 9 19 7 11 20 21 22 23 12 24 25 26 27 28 13 14 29 30 31 32 33 34 1.2543 1.5382 1.5656 1.5218 1.1164 1.5483 1.5354 1.5514 1.1147 1.1053 1.1075 1.5253 1.5264 1.1085 1.3641 1.5192 1.0993 1.1056 1.1041 1.1062 1.3655 1.1002 1.1229 1.1085 1.1069 1.1039 1.5213 1.5191 1.1035 1.1084 1.1082 1.1082 1.1081 1.1022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 5 5 10 4 4 4 6 6 8 2 2 2 3 3 17 2 2 2 7 7 9 3 3 7 5 5 6 3 3 3 21 21 22 5 5 12 1 1 2 6 6 6 26 26 27 9 9 13 12 12 12 29 29 30 12 12 12 32 32 33 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 5 10 15 10 15 15 6 8 16 8 16 16 3 17 18 17 18 18 7 9 19 9 19 19 7 11 11 6 20 20 21 22 23 22 23 23 12 24 24 2 25 25 26 27 28 27 28 28 13 14 14 29 30 31 30 31 31 32 33 34 33 34 34 111.6316 114.0547 108.3215 110.5346 106.2698 105.5189 111.793 109.9553 108.126 112.7087 106.9879 107.0081 111.4651 109.9978 109.3574 110.2858 109.4153 106.1739 109.3434 112.2182 107.9148 110.5945 107.867 108.7687 122.204 117.1874 120.5793 125.6162 115.339 119.0404 110.0196 112.1097 110.7861 107.7803 107.872 108.1262 127.9891 114.3753 117.6217 125.3312 120.3591 114.2926 111.0925 111.8045 111.3154 106.5892 107.9753 107.8457 120.5099 125.1376 114.3521 111.8629 111.024 110.9255 108.1507 108.0566 106.6132 110.4583 110.4602 113.5058 106.4584 107.9387 107.725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 10 10 10 15 15 15 4 4 4 10 10 10 15 15 15 4 4 5 5 15 15 6 6 6 8 8 8 16 16 16 4 4 8 8 16 16 4 4 4 6 6 6 16 16 16 2 2 9 9 19 19 2 2 7 7 19 19 3 3 11 11 3 3 3 7 7 7 5 5 24 24 9 9 9 14 14 14 9 9 9 13 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 3 17 18 3 17 18 3 17 18 7 9 19 7 9 19 7 9 19 1 25 1 25 1 25 2 17 18 2 17 18 2 17 18 7 11 7 11 7 11 21 22 23 21 22 23 21 22 23 6 20 6 20 6 20 12 24 12 24 12 24 5 20 5 20 26 27 28 26 27 28 13 14 13 14 29 30 31 29 30 31 32 33 34 32 33 -62.2243 175.1232 58.8889 171.601 48.9484 -67.2859 54.4423 -68.2103 175.5554 46.0873 -77.0116 163.1662 174.169 51.0701 -68.7521 -71.8178 165.0833 45.2612 -12.2336 169.275 -138.9807 42.5278 106.5313 -71.9601 43.6772 166.1644 -77.4022 169.6563 -67.8565 48.5769 -73.8373 48.6499 165.0833 -13.3681 168.5918 -137.8236 44.1362 104.8279 -73.2123 52.6171 172.5394 -66.5706 178.0752 -62.0026 58.8875 -64.5882 55.334 176.224 -15.9917 164.7868 108.066 -71.1555 -133.1008 47.6777 -122.0026 59.3975 115.6054 -62.9945 -2.6792 178.7208 -0.293 178.9022 177.6821 -3.1227 53.0206 -65.9198 173.3892 -125.0532 116.0064 -4.6846 -179.642 0.5776 -1.0814 179.1383 0.4621 121.3803 -120.2674 -179.7351 -58.8169 59.5354 121.2074 -121.2804 -0.1743 -58.5849 58.9274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.13849999999996 AuxInfo=1/0/N:13,14,11,8,9,7,4,10,12,6,3,5,2,1/E:(1,2)/CRV:5.3,6.3,8.3,9.3,10.3,14.1/rA:34O1CCCCC3C3CC3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s5s6;s3;s5;s1s2;s6;s9;s12;s12;s2;s3;s4;s4;s5;s7;s8;s8;s8;s9;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.406892 0.000000 4.292132 2.538794 0.000000 2.760491 1.528924 1.543480 0.000000 3.500104 1.542920 3.013735 2.535760 0.000000 5.032595 2.867064 1.522686 2.560859 2.526789 0.000000 4.729254 2.512020 2.514249 2.872907 1.507164 1.346705 0.000000 5.117938 3.856443 1.533085 2.500081 4.287863 2.547929 3.685047 0.000000 3.596032 2.554960 3.904191 3.218123 1.502438 3.456302 2.459796 4.831582 0.000000 1.226492 1.502417 3.870590 2.500523 2.525047 4.335532 3.847367 4.995491 2.945649 0.000000 6.520528 4.348759 2.587102 3.941517 3.899190 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1.17416 0.81428 0.72477 0.73211 0.92352 0.89616 0.92941 0.23955 0.18137 0.23588 1.17443 0.81404 0.75404 0.37212 0.89743 0.80679 0.86109 -0.00868 0.10276 -0.12660 1.17418 0.81429 0.72697 0.71233 0.91393 0.93026 0.90095 0.20838 0.23069 0.17904 1.17417 0.81427 0.72575 0.71773 0.92888 0.91347 0.90441 0.24314 0.20907 0.18176 0.51473 0.24399 0.51992 0.26620 0.51646 0.25408 0.51629 0.25082 0.52062 0.26267 0.52127 0.25675 0.51486 0.26196 0.51733 0.25686 0.51408 0.26028 0.52077 0.23191 0.52008 0.30715 0.51378 0.26433 0.51386 0.25241 0.51479 0.25699 0.51417 0.25123 0.51264 0.26654 0.51222 0.26615 0.51241 0.26195 0.51262 0.26683 0.51919 0.24070 0.1659 -2.6669 1.6048 3.1170 -79.1601 -96.8599 -83.8087 2.8292 -0.4800 4.0161 7.4495 -10.2503 2.8008 2.8292 -0.4800 4.0161 -7.6121 -36.6854 5.7942 6.1445 2.1194 2.0360 -4.2875 11.7919 16.9403 -1.7761 -2582.5060 -1553.1515 -495.8197 1.4254 26.5732 28.2332 42.0185 16.4328 14.0156 -658.6964 -526.2319 -304.0328 9.3584 0.0914 -4.8868 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.13849999999996 AuxInfo=1/0/N:13,14,11,8,9,7,4,10,12,6,3,5,2,1/E:(1,2)/CRV:5.3,6.3,8.3,9.3,10.3,14.1/rA:34O1CCCCC3C3CC3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s5s6;s3;s5;s1s2;s6;s9;s12;s12;s2;s3;s4;s4;s5;s7;s8;s8;s8;s9;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.469237 0.000000 4.419928 2.550697 0.000000 2.910590 1.538164 1.548277 0.000000 3.644236 1.565614 3.071190 2.567601 0.000000 5.180162 2.884141 1.535383 2.553361 2.571124 0.000000 4.875488 2.521859 2.539771 2.866996 1.525327 1.364075 0.000000 5.332861 3.905829 1.551393 2.538408 4.394963 2.569695 3.743719 0.000000 3.798606 2.566748 3.981849 3.236661 1.526366 3.523362 2.508849 4.978838 0.000000 1.254342 1.521820 3.923632 2.567129 2.537434 4.378481 3.868787 5.104776 2.942969 0.000000 6.680810 4.387634 2.607076 3.945347 3.954882 1.519195 2.505420 3.016333 4.805689 5.892242 0.000000 4.510820 3.696844 5.336023 4.549186 2.599989 4.765541 3.599232 6.331104 1.365455 3.689413 5.944467 0.000000 5.279400 4.918966 6.360092 5.510658 3.973373 5.866889 4.830661 7.108317 2.507552 4.740059 6.961653 1.521253 0.000000 5.180652 4.323958 6.217794 5.498568 3.179548 5.516523 4.202057 7.407718 2.561242 4.208580 6.634466 1.519138 2.554963 0.000000 3.051619 1.116397 2.730130 2.166076 2.162602 3.052458 2.817612 4.215124 3.478727 2.114571 4.418509 4.513353 5.853518 4.859198 0.000000 4.722096 2.892831 1.114656 2.171046 3.627744 2.144740 3.129891 2.158918 4.783007 4.224364 2.942672 6.098244 7.242066 6.801158 2.631955 0.000000 2.676341 2.179572 2.192156 1.105319 3.525028 3.497895 3.925438 2.849208 4.166120 2.747328 4.781385 5.409227 6.306995 6.322127 2.554321 2.436478 0.000000 3.043437 2.172936 2.182557 1.107454 2.792952 2.942139 3.135883 2.680359 2.907628 2.877487 4.264165 4.186913 4.887933 5.372505 3.084354 3.077905 1.769219 0.000000 4.065249 2.178901 3.937448 3.487511 1.108503 3.319053 2.143110 5.362520 2.155773 2.830119 4.560963 2.724062 4.235579 2.721437 2.365444 4.279973 4.328993 3.841626 0.000000 5.816269 3.510542 3.533380 3.958897 2.229419 2.127196 1.099294 4.604397 2.919956 4.743160 2.693681 3.694475 4.883569 4.089439 3.735103 4.068203 5.023952 4.135724 2.478928 0.000000 5.174850 4.210373 2.191732 2.721142 5.011904 3.519939 4.611356 1.105642 5.565896 5.191424 4.072250 6.914624 7.642683 8.016217 4.495811 2.520770 2.586900 2.882326 5.972607 5.557013 0.000000 6.356373 4.751969 2.217000 3.513249 5.113083 2.871243 4.197390 1.104050 5.801443 6.053435 2.746609 7.137957 7.952205 8.145914 4.897051 2.489957 3.816661 3.746548 6.003171 4.906023 1.785185 0.000000 5.498075 4.192573 2.201952 2.846621 4.441816 2.827841 3.809525 1.106210 4.692116 5.299548 3.252923 5.983927 6.561360 7.201987 4.737811 3.091705 3.317919 2.543176 5.494996 4.575029 1.787972 1.789568 0.000000 3.854196 2.871146 3.759811 2.998801 2.219516 3.506460 2.842285 4.449026 1.100164 3.287789 4.736647 2.113714 2.669146 3.532265 3.913413 4.718405 3.898583 2.326412 3.109773 3.370963 4.990961 5.330539 3.977592 0.000000 2.063510 2.232243 4.778513 3.558273 2.720525 4.965153 4.192725 6.064750 3.046034 1.122910 6.446218 3.411388 4.538214 3.548601 2.594700 5.037068 3.838960 3.845348 2.589958 4.881161 6.242611 6.965435 6.234847 3.682698 0.000000 7.073082 4.799671 2.845697 4.325659 4.617017 2.179143 3.265971 3.207618 5.660111 6.318029 1.108458 6.832006 7.932410 7.430958 4.599433 2.763850 4.984041 4.842634 5.127421 3.523800 4.124904 2.683638 3.741147 5.638809 6.899734 0.000000 7.106437 4.995080 2.950044 4.277379 4.605108 2.186865 3.221888 2.787018 5.198883 6.447874 1.106892 6.348941 7.173687 7.217062 5.189963 3.466502 5.068615 4.375944 5.354659 3.414750 3.864269 2.373801 2.770265 4.905400 7.095050 1.776089 0.000000 7.282709 4.897664 3.547914 4.729672 4.142832 2.178439 2.620006 4.081500 4.933049 6.369171 1.103851 5.894279 6.920148 6.422938 4.909253 3.871354 5.652655 5.003269 4.564002 2.337606 5.151539 3.828220 4.194592 5.011765 6.762408 1.789517 1.786778 0.000000 5.205469 4.937343 6.062337 5.219174 4.153614 5.704749 4.872351 6.593400 2.629824 4.838104 6.768898 2.186798 1.103473 3.513570 5.970965 7.033279 5.980300 4.421505 4.673638 5.045433 7.080472 7.460353 5.929927 2.315488 4.884560 7.763405 6.825547 6.843824 0.000000 6.348388 5.772447 7.050131 6.368714 4.631343 6.360092 5.273936 7.770339 3.247318 5.728699 7.286987 2.180048 1.108400 2.825178 6.648692 7.945081 7.239204 5.757419 4.795625 5.100262 8.401362 8.527691 7.172318 3.448753 5.464465 8.303876 7.472944 7.093004 1.791153 0.000000 5.275512 5.374732 7.085053 6.060594 4.627650 6.730102 5.686220 7.869449 3.239831 4.878882 7.916636 2.178667 1.108216 2.829032 6.291523 7.915543 6.730460 5.458764 4.779327 5.811756 8.298971 8.776507 7.362669 3.446896 4.548573 8.845397 8.163810 7.916769 1.789938 1.777381 0.000000 5.180126 4.823313 6.958504 6.054814 3.946480 6.420223 5.147062 8.154336 3.282560 4.352965 7.623681 2.170887 2.814010 1.108201 5.353054 7.506913 6.751739 5.914675 3.461680 5.140156 8.660799 8.962695 7.960555 4.172325 3.531162 8.387387 8.205439 7.473053 3.827569 3.171563 2.635252 0.000000 6.261108 5.252853 6.911344 6.352196 3.941696 6.020443 4.677900 8.046930 3.282893 5.279680 6.957159 2.170837 2.816610 1.108102 5.758512 7.526218 7.247831 6.180952 3.476580 4.311279 8.746927 8.707256 7.773648 4.166308 4.645524 7.803276 7.507955 6.584832 3.827219 2.633801 3.183291 1.775340 0.000000 5.053355 3.901572 5.837085 5.228028 2.784173 5.105707 3.781301 7.165793 2.746649 3.932861 6.213583 2.204115 3.525782 1.102159 4.207772 6.267875 6.036171 5.324963 1.999966 3.676477 7.784709 7.840963 7.117791 3.835431 3.211042 6.894826 6.934184 5.988315 4.372738 3.844459 3.846445 1.787527 1.785019 0.000000 0.8706665 0.4406947 0.3462394 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= 178 178 178 178 178 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 7251 LenP2D= 24226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.44D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 178 178 178 178 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -581.390546708816 -581.522908038749 -0.132361329934 -581.675349131217 -0.152441092468 -581.004819178331 0.670529952886 -581.680008924655 -0.675189746324 -581.756169605655 -0.076160681000 -581.756623401744 -0.000453796089 -581.756709642486 -0.000086240741 -581.756712802807 -0.000003160322 -581.756784473971 -0.000071671164 -581.756784615061 -0.000000141090 -581.756784850941 -0.000000235880 -581.756785059142 -0.000000208201 -581.756785082231 -0.000000023089 -581.756785083777 -0.000000001547 -581.756785083847 -0.000000000070 -581.756785083847 0.000000000000 -581.756785084 17 5.794067624967e+02 -3.174466414589e+03 1.102260730956e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.52672104e-02 -1.04924742e+00 6.31385721e-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 8 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 0.000968703 0.032898048 -0.028964767 0.007898556 0.002937229 -0.010374640 -0.005903906 0.003247368 -0.002247668 0.004099144 -0.004519723 0.001958224 -0.003667915 -0.001008343 0.011461027 0.006296322 0.000694596 -0.001816270 -0.002278045 0.002611524 0.004886500 0.005471057 -0.003951251 -0.000354657 0.001318536 0.013370716 -0.018309876 -0.002805362 -0.021145726 0.018105567 -0.001489674 -0.000357796 -0.000560477 -0.002694867 -0.009068303 0.016212733 0.008835551 0.005412185 -0.003640332 -0.004554943 -0.003941928 0.000528450 0.002405353 -0.003950258 0.009076531 0.006835767 0.001632676 0.006588530 0.001574249 0.004580393 -0.000564037 -0.003020507 -0.001184568 -0.004099027 -0.006244230 -0.003351563 0.006293741 -0.004272164 -0.005818499 0.001155487 0.001800127 0.006134606 -0.001478477 0.005077727 -0.004785361 -0.000694856 -0.004209016 -0.001726803 -0.004594322 0.005012766 0.004547994 -0.006242907 -0.008686398 -0.000311262 0.008868818 0.008732269 0.000041599 0.001762235 0.005600911 -0.003068489 -0.006354175 -0.004074262 -0.003504773 0.002234662 0.001733675 0.003537059 -0.005156808 -0.003986606 -0.007093523 -0.002253656 -0.008307724 0.001089725 0.001485408 -0.008255860 0.001037683 0.004305333 -0.005268429 -0.006656761 -0.001064138 0.006059195 0.001671526 0.003847844 0.032898048 0.007431653 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -581.766870622431 -581.766970797280 -0.000100174849 -581.766970825663 -0.000000028383 -581.766999748233 -0.000028922570 -581.766999527849 0.000000220384 -581.767000173005 -0.000000645156 -581.767000296641 -0.000000123636 -581.767000308062 -0.000000011421 -581.767000308848 -0.000000000785 -581.767000308924 -0.000000000076 -581.767000308934 -0.000000000011 -581.767000308932 0.000000000002 -581.767000309 12 5.786285337244e+02 -3.148597083898e+03 1.089770852826e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 -18.761164 -9.981540 -9.914985 -9.911844 -9.911826 -9.906753 -9.905321 -9.892707 -9.892422 -9.891470 -9.889761 -9.887684 -9.887482 -9.883691 -0.951981 -0.773926 -0.735135 -0.708763 -0.688695 -0.640928 -0.625294 -0.617036 -0.596614 -0.555682 -0.535814 -0.495862 -0.477271 -0.448504 -0.431599 -0.419927 -0.402771 -0.391012 -0.385516 -0.384383 -0.380524 -0.369357 -0.359190 -0.356488 -0.339895 -0.339088 -0.334710 -0.330868 -0.325502 -0.320766 -0.314412 -0.304694 -0.301513 -0.279609 -0.277281 -0.267882 -0.213174 -0.199435 -0.195338 -0.069435 -0.024757 0.007433 0.077683 0.082788 0.089409 0.093238 0.104376 0.109757 0.118612 0.120560 0.122591 0.134728 0.143360 0.145993 0.147420 0.151924 0.154858 0.161794 0.167299 0.172416 0.180240 0.185988 0.192156 0.193664 0.200858 0.205868 0.212330 0.213466 0.225363 0.228033 0.233414 0.242830 0.250782 0.252160 0.260409 0.274074 0.282765 0.295349 0.304124 0.304933 0.321213 0.324822 0.328934 0.337046 0.341837 0.354116 0.356531 0.371468 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2.924189 2.902118 2.825033 2.851899 2.813491 2.608665 2.841378 2.598112 2.661173 2.680476 2.660966 2.601557 2.621516 2.797480 2.724105 2.675774 2.645714 2.698198 2.697217 2.813232 2.711449 2.899077 3.016791 3.087771 4.943870 57.410943 57.408593 57.403472 57.408442 57.404776 57.386236 57.388724 57.399425 57.402877 57.386436 57.390454 57.385552 57.401527 105.845772 5.786285337244D+02 PT2558.200S Wed Sep 6 04:59:49 2017 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 O 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 -0.169515 -0.192726 -0.151207 -0.524509 -0.175243 0.440591 -0.409257 -0.760078 -0.323770 -0.130075 -0.851219 0.352586 -0.791038 -0.812643 0.241280 0.213874 0.229452 0.232887 0.216706 0.221981 0.223176 0.225815 0.225641 0.247321 0.172769 0.221895 0.233733 0.228215 0.234601 0.220814 0.221631 0.225648 0.220553 0.240112 0.00000 -9.90675 -9.90532 -9.89271 -9.89242 -9.89147 -9.88976 -9.88768 -9.88748 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178 179 180 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 -18.76116 -9.98154 -9.91499 -9.91184 -9.91183 -9.90675 -9.90532 -9.89271 -9.89242 -9.89147 -9.88976 -9.88768 -9.88748 -9.88369 -0.95198 -0.77393 -0.73513 -0.70876 -0.68870 -0.64093 -0.62529 -0.61704 -0.59661 -0.55568 -0.53581 -0.49586 -0.47727 -0.44850 -0.43160 -0.41993 -0.40277 -0.39101 -0.38552 -0.38438 -0.38052 -0.36936 -0.35919 -0.35649 -0.33990 -0.33909 -0.33471 -0.33087 -0.32550 -0.32077 -0.31441 -0.30469 -0.30151 -0.27961 -0.27728 -0.26788 -0.21317 -0.19944 -0.19534 -0.06943 -0.02476 0.00743 0.07768 0.08279 0.08941 0.09324 0.10438 0.10976 0.11861 0.12056 0.12259 0.13473 0.14336 0.14599 0.14742 0.15192 0.15486 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13257 0.85913 0.98141 0.85716 1.24791 1.07769 1.03275 0.42134 0.25303 0.32433 1.17431 0.81402 0.72464 0.59940 0.87750 0.85929 0.89863 0.01116 0.01589 0.14637 1.17432 0.81406 0.72159 0.59713 0.87749 0.86213 0.87953 0.07813 0.04720 0.09483 1.17426 0.81419 0.72064 0.65502 0.87056 0.90890 0.88928 0.14223 0.20731 0.13620 1.17429 0.81401 0.72237 0.64694 0.88510 0.84995 0.89983 0.08906 0.03313 0.08362 1.17447 0.81404 0.75470 0.38641 0.90513 0.87516 0.76551 -0.12117 -0.17551 0.18231 1.17442 0.81400 0.74419 0.56564 0.89680 0.89979 0.79482 0.07427 0.18896 0.26588 1.17426 0.81430 0.72412 0.70933 0.90281 0.92302 0.87668 0.21668 0.23431 0.17048 1.17444 0.81396 0.74873 0.51086 0.90357 0.78780 0.89498 0.04746 0.26192 0.18561 1.17471 0.81385 0.79817 0.50228 0.87766 0.83037 0.74314 0.16539 0.08711 0.13600 1.17420 0.81431 0.72270 0.74649 0.91260 0.89318 0.92165 0.23234 0.19242 0.23470 1.17449 0.81408 0.75648 0.38728 0.91129 0.75688 0.87027 -0.05020 0.20076 -0.17922 1.17423 0.81431 0.72551 0.72564 0.91412 0.91803 0.88831 0.22788 0.22115 0.17402 1.17421 0.81430 0.72351 0.72951 0.91563 0.91779 0.89212 0.23213 0.22209 0.17455 0.50698 0.25343 0.51318 0.27783 0.51196 0.25182 0.51299 0.26881 0.51641 0.28192 0.51658 0.25778 0.51078 0.26989 0.51335 0.26212 0.51015 0.27079 0.51613 0.23950 0.51156 0.32317 0.50844 0.27093 0.50922 0.25896 0.51131 0.26211 0.51142 0.25706 0.50749 0.27689 0.50734 0.27299 0.50713 0.26899 0.50728 0.26830 0.51368 0.26193 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 O 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 -0.187317 -0.121207 -0.146407 -0.518602 -0.198300 0.438941 -0.418765 -0.745987 -0.329333 -0.128678 -0.844585 0.357888 -0.783211 -0.795837 0.239592 0.208987 0.236222 0.218195 0.201677 0.225645 0.219323 0.224532 0.219054 0.244366 0.165272 0.220624 0.231824 0.226586 0.231521 0.215618 0.219668 0.223882 0.224417 0.224395 0.00000 6.89551263e-02 -1.16704887e+00 4.40876496e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1753 -2.9663 1.1206 3.1758 -77.5195 -99.5467 -83.6077 3.1872 -1.2592 2.0389 9.3718 -12.6554 3.2836 3.1872 -1.2592 2.0389 -11.7239 -31.0949 1.5451 11.4194 2.6945 1.8810 -4.2549 13.9144 7.7740 -0.2684 -2856.6471 -1434.5631 -504.8978 57.3418 62.6960 97.2508 -16.8142 55.2932 -6.5611 -688.6089 -584.4059 -289.9579 0.1177 11.9509 16.6423 0 -581.7670003 2.175E-9 2.669E-5 6.967676,-9.4089681,2.4412921,2.3696065,-0.9361797,1.5158878 C01 [X(C13H20O1)] 0.0689551 -1.1670489 0.4408765 @ -0.000003850 0.000002592 -0.000005311 -0.000024652 -0.000100195 0.000015471 0.000028653 -0.000025609 -0.000045604 -0.000023404 0.000036549 -0.000049843 0.000003713 0.000023011 -0.000055782 0.000026862 -0.000019969 0.000015578 0.000003227 0.000048126 0.000019134 -0.000058828 0.000000352 0.000059906 0.000009298 -0.000019267 0.000093808 0.000005204 0.000042274 -0.000011863 -0.000001947 0.000004112 -0.000040536 0.000022225 0.000024874 -0.000118142 -0.000020612 0.000002492 0.000035579 -0.000041096 -0.000000384 0.000031860 0.000014987 0.000019026 0.000012813 0.000001311 0.000012023 0.000017309 0.000007992 0.000002848 0.000012701 -0.000001065 -0.000000882 0.000007037 0.000005465 -0.000014361 0.000021249 -0.000008571 -0.000013892 -0.000006512 0.000009521 0.000008649 -0.000010458 0.000017534 -0.000010692 -0.000009036 0.000004593 -0.000001826 -0.000017378 0.000001394 0.000005081 -0.000021715 -0.000011299 -0.000009588 0.000021165 0.000000896 0.000004283 0.000011169 0.000009225 0.000005362 0.000000957 -0.000007756 -0.000007220 -0.000000905 0.000001625 0.000008303 -0.000010930 0.000019702 -0.000011887 -0.000003750 -0.000002270 -0.000009247 0.000013963 0.000003456 0.000008695 0.000005686 -0.000006818 -0.000005084 0.000006138 0.000015288 -0.000008548 0.000006240 172.13849999999996 AuxInfo=1/0/N:13,14,11,8,9,7,4,10,12,6,3,5,2,1/E:(1,2)/CRV:5.3,6.3,8.3,9.3,10.3,14.1/rA:34O1CCCCC3C3CC3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s5s6;s3;s5;s1s2;s6;s9;s12;s12;s2;s3;s4;s4;s5;s7;s8;s8;s8;s9;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000170659 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:13,14,11,8,9,7,4,10,12,6,3,5,2,1/E:(1,2)/CRV:5.3,6.3,8.3,9.3,10.3,14.1/rA:34O1CCCCC3C3CC3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s5s6;s3;s5;s1s2;s6;s9;s12;s12;s2;s3;s4;s4;s5;s7;s8;s8;s8;s9;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1727.inp" -scrdir="/scratch/" chk=000170659-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 000170659 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 16 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 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 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 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 (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| 0.000141 0.000051 0.035187 0.008730 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.834450e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 898.4307003364 180 416 180 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 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 0 172.13849999999996 AuxInfo=1/0/N:13,14,11,8,9,7,4,10,12,6,3,5,2,1/E:(1,2)/CRV:5.3,6.3,8.3,9.3,10.3,14.1/rA:34O1CCCCC3C3CC3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s5s6;s3;s5;s1s2;s6;s9;s12;s12;s2;s3;s4;s4;s5;s7;s8;s8;s8;s9;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.469236 0.000000 4.419928 2.550698 0.000000 2.910590 1.538164 1.548278 0.000000 3.644236 1.565614 3.071190 2.567601 0.000000 5.180162 2.884141 1.535384 2.553362 2.571123 0.000000 4.875488 2.521860 2.539772 2.866996 1.525327 1.364074 0.000000 5.332861 3.905829 1.551393 2.538408 4.394963 2.569696 3.743719 0.000000 3.798605 2.566748 3.981849 3.236661 1.526366 3.523362 2.508849 4.978838 0.000000 1.254341 1.521819 3.923632 2.567128 2.537434 4.378481 3.868787 5.104775 2.942968 0.000000 6.680810 4.387635 2.607076 3.945348 3.954882 1.519195 2.505420 3.016333 4.805689 5.892242 0.000000 4.510820 3.696844 5.336024 4.549186 2.599989 4.765541 3.599233 6.331104 1.365456 3.689413 5.944468 0.000000 5.279400 4.918966 6.360092 5.510658 3.973374 5.866889 4.830661 7.108317 2.507552 4.740059 6.961653 1.521253 0.000000 5.180652 4.323959 6.217794 5.498568 3.179549 5.516523 4.202058 7.407718 2.561243 4.208580 6.634466 1.519138 2.554964 0.000000 3.051619 1.116397 2.730130 2.166076 2.162602 3.052457 2.817612 4.215123 3.478727 2.114571 4.418509 4.513354 5.853518 4.859199 0.000000 4.722096 2.892832 1.114656 2.171046 3.627744 2.144741 3.129891 2.158917 4.783007 4.224364 2.942673 6.098244 7.242066 6.801159 2.631955 0.000000 2.676342 2.179572 2.192155 1.105319 3.525028 3.497895 3.925438 2.849207 4.166120 2.747328 4.781384 5.409227 6.306995 6.322128 2.554321 2.436478 0.000000 3.043437 2.172936 2.182557 1.107454 2.792952 2.942140 3.135883 2.680359 2.907629 2.877487 4.264165 4.186914 4.887934 5.372506 3.084354 3.077905 1.769219 0.000000 4.065249 2.178901 3.937449 3.487511 1.108503 3.319053 2.143111 5.362520 2.155772 2.830118 4.560964 2.724061 4.235579 2.721438 2.365444 4.279973 4.328994 3.841626 0.000000 5.816269 3.510542 3.533380 3.958897 2.229418 2.127196 1.099294 4.604397 2.919956 4.743159 2.693681 3.694475 4.883569 4.089439 3.735103 4.068203 5.023952 4.135724 2.478928 0.000000 5.174849 4.210372 2.191731 2.721142 5.011903 3.519939 4.611355 1.105641 5.565896 5.191423 4.072249 6.914624 7.642683 8.016217 4.495810 2.520770 2.586899 2.882326 5.972606 5.557013 0.000000 6.356373 4.751969 2.217000 3.513249 5.113083 2.871243 4.197390 1.104050 5.801443 6.053435 2.746609 7.137957 7.952205 8.145914 4.897051 2.489957 3.816661 3.746547 6.003171 4.906023 1.785185 0.000000 5.498074 4.192573 2.201952 2.846621 4.441815 2.827842 3.809525 1.106210 4.692116 5.299547 3.252922 5.983927 6.561360 7.201988 4.737810 3.091704 3.317918 2.543176 5.494996 4.575029 1.787972 1.789568 0.000000 3.854196 2.871146 3.759812 2.998801 2.219516 3.506460 2.842285 4.449026 1.100164 3.287789 4.736647 2.113714 2.669146 3.532265 3.913413 4.718405 3.898583 2.326413 3.109773 3.370963 4.990961 5.330539 3.977592 0.000000 2.063510 2.232243 4.778514 3.558273 2.720526 4.965153 4.192725 6.064750 3.046034 1.122911 6.446218 3.411388 4.538215 3.548601 2.594700 5.037069 3.838961 3.845348 2.589958 4.881161 6.242611 6.965435 6.234847 3.682699 0.000000 7.073082 4.799671 2.845696 4.325659 4.617016 2.179143 3.265971 3.207618 5.660110 6.318028 1.108458 6.832005 7.932409 7.430958 4.599433 2.763850 4.984041 4.842634 5.127421 3.523799 4.124904 2.683639 3.741147 5.638809 6.899734 0.000000 7.106438 4.995081 2.950045 4.277380 4.605108 2.186865 3.221888 2.787019 5.198883 6.447874 1.106892 6.348942 7.173687 7.217062 5.189963 3.466502 5.068615 4.375945 5.354659 3.414750 3.864270 2.373801 2.770266 4.905400 7.095051 1.776089 0.000000 7.282709 4.897665 3.547915 4.729673 4.142832 2.178439 2.620006 4.081500 4.933049 6.369171 1.103852 5.894279 6.920148 6.422938 4.909253 3.871355 5.652655 5.003269 4.564002 2.337606 5.151540 3.828221 4.194593 5.011765 6.762408 1.789518 1.786779 0.000000 5.205469 4.937342 6.062338 5.219174 4.153615 5.704749 4.872351 6.593401 2.629824 4.838104 6.768898 2.186799 1.103473 3.513571 5.970965 7.033279 5.980300 4.421505 4.673638 5.045433 7.080472 7.460353 5.929927 2.315488 4.884560 7.763405 6.825547 6.843824 0.000000 6.348388 5.772447 7.050132 6.368714 4.631344 6.360092 5.273936 7.770339 3.247319 5.728699 7.286987 2.180048 1.108400 2.825178 6.648692 7.945081 7.239204 5.757420 4.795625 5.100262 8.401362 8.527691 7.172318 3.448752 5.464466 8.303876 7.472944 7.093004 1.791153 0.000000 5.275512 5.374731 7.085053 6.060593 4.627651 6.730102 5.686220 7.869449 3.239831 4.878882 7.916636 2.178667 1.108216 2.829033 6.291523 7.915543 6.730460 5.458764 4.779327 5.811756 8.298970 8.776507 7.362669 3.446896 4.548573 8.845397 8.163810 7.916769 1.789938 1.777382 0.000000 5.180126 4.823313 6.958505 6.054814 3.946480 6.420223 5.147062 8.154336 3.282560 4.352965 7.623681 2.170887 2.814010 1.108200 5.353054 7.506913 6.751739 5.914675 3.461680 5.140156 8.660798 8.962695 7.960555 4.172325 3.531162 8.387387 8.205439 7.473053 3.827569 3.171563 2.635252 0.000000 6.261107 5.252853 6.911344 6.352196 3.941696 6.020442 4.677900 8.046929 3.282892 5.279680 6.957159 2.170836 2.816610 1.108101 5.758512 7.526218 7.247831 6.180952 3.476579 4.311279 8.746926 8.707255 7.773648 4.166307 4.645524 7.803275 7.507954 6.584831 3.827218 2.633801 3.183291 1.775339 0.000000 5.053354 3.901572 5.837086 5.228028 2.784174 5.105707 3.781301 7.165793 2.746649 3.932860 6.213584 2.204114 3.525781 1.102158 4.207773 6.267875 6.036172 5.324963 1.999966 3.676477 7.784709 7.840963 7.117791 3.835430 3.211042 6.894826 6.934184 5.988315 4.372738 3.844459 3.846445 1.787526 1.785019 0.000000 C13H20O 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 0 172.13849999999996 AuxInfo=1/0/N:13,14,11,8,9,7,4,10,12,6,3,5,2,1/E:(1,2)/CRV:5.3,6.3,8.3,9.3,10.3,14.1/rA:34O1CCCCC3C3CC3C3CC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s3;s5s6;s3;s5;s1s2;s6;s9;s12;s12;s2;s3;s4;s4;s5;s7;s8;s8;s8;s9;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8706666 0.4406947 0.3462394 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= 7750 NPrTT= 38580 LenC2= 7251 LenP2D= 24226. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.44D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 178 178 178 178 178 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -581.420074971228 -581.543289191770 -0.123214220541 -581.668112593246 -0.124823401477 -580.869583963378 0.798528629868 -581.677580297663 -0.807996334285 -581.766666743679 -0.089086446016 -581.766850967854 -0.000184224175 -581.766917205020 -0.000066237166 -581.766921314937 -0.000004109917 -581.766989124723 -0.000067809785 -581.766988825871 0.000000298851 -581.766989512047 -0.000000686176 -581.766989612822 -0.000000100775 -581.766989638562 -0.000000025739 -581.766989640128 -0.000000001566 -581.766989640166 -0.000000000038 -581.766989640196 -0.000000000030 -581.766989640194 0.000000000002 -581.766989640 18 5.786285166520e+02 -3.148596991955e+03 1.089770785326e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773257. IVT= 118282 IEndB= 118282 NGot= 939524096 MDV= 806715620 LenX= 806715620 LenY= 806682779 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= 16290 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664846. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.73D-15 1.00D-09 XBig12= 2.77D+02 9.27D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.73D-15 1.00D-09 XBig12= 7.02D+01 2.06D+00. 102 vectors produced by pass 2 Test12= 6.73D-15 1.00D-09 XBig12= 1.30D-01 2.54D-02. 102 vectors produced by pass 3 Test12= 6.73D-15 1.00D-09 XBig12= 1.97D-05 3.57D-04. 46 vectors produced by pass 4 Test12= 6.73D-15 1.00D-09 XBig12= 1.63D-09 3.27D-06. 3 vectors produced by pass 5 Test12= 6.73D-15 1.00D-09 XBig12= 6.26D-14 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 457 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.223 -5.245 130.617 -4.681 5.609 112.078 308.200 -20.257 214.940 -12.205 18.637 192.412 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1945.900S Wed Sep 6 05:08:10 2017 -18.76116 -9.98154 -9.91498 -9.91185 -9.91182 -9.90676 -9.90532 -9.89270 -9.89242 -9.89147 -9.88976 -9.88768 -9.88749 -9.88370 -0.95198 -0.77393 -0.73513 -0.70876 -0.68870 -0.64093 -0.62529 -0.61704 -0.59662 -0.55568 -0.53582 -0.49586 -0.47727 -0.44851 -0.43160 -0.41993 -0.40277 -0.39102 -0.38551 -0.38438 -0.38052 -0.36936 -0.35919 -0.35649 -0.33989 -0.33909 -0.33471 -0.33087 -0.32550 -0.32077 -0.31441 -0.30469 -0.30152 -0.27961 -0.27728 -0.26788 -0.21317 -0.19943 -0.19533 -0.06943 -0.02476 0.00744 0.07768 0.08279 0.08942 0.09324 0.10437 0.10975 0.11861 0.12056 0.12258 0.13472 0.14335 0.14599 0.14742 0.15193 0.15486 0.16178 0.16731 0.17242 0.18024 0.18599 0.19216 0.19366 0.20086 0.20587 0.21233 0.21347 0.22536 0.22804 0.23341 0.24283 0.25077 0.25215 0.26041 0.27409 0.28277 0.29535 0.30413 0.30492 0.32121 0.32482 0.32894 0.33704 0.34184 0.35411 0.35656 0.37148 0.38132 0.39059 0.40020 0.40732 0.41926 0.43443 0.44118 0.44873 0.46396 0.48125 0.48665 0.49269 0.50165 0.51326 0.51910 0.52772 0.54795 0.56029 0.57102 0.58515 0.58944 0.60363 0.65274 0.67640 0.68473 0.71299 0.74044 0.77178 0.80418 0.83207 0.84933 0.87385 0.87846 0.89630 0.90663 0.90852 0.94563 0.97093 0.99098 0.99575 1.02704 1.05018 1.05409 1.06905 1.07995 1.08735 1.09666 1.10963 1.11617 1.12046 1.14230 1.16655 1.17517 1.18198 1.22455 1.26726 1.28801 1.31512 1.33321 1.33886 1.39840 1.45135 1.51454 1.67108 22.37143 22.44827 22.49509 22.58493 22.60532 22.60957 22.63601 22.64892 22.66160 22.68531 22.70514 22.75269 22.77193 41.52043 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 O 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 -0.187341 -0.121450 -0.146514 -0.518475 -0.198090 0.439169 -0.419153 -0.745973 -0.329083 -0.128599 -0.844600 0.357726 -0.783208 -0.795922 0.239640 0.208995 0.236225 0.218182 0.201649 0.225728 0.219334 0.224531 0.219055 0.244286 0.165262 0.220624 0.231822 0.226590 0.231518 0.215628 0.219683 0.223905 0.224441 0.224414 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 O C C C C C C C C C C C C C -0.187341 0.118190 0.062482 -0.064068 0.003559 0.439169 -0.193425 -0.083054 -0.084797 0.036663 -0.165563 0.357726 -0.116379 -0.123162 0.00000 -1.25755469e-01 -1.14370219e+00 -4.86654415e-01 1.90223343e+02 -5.24483516e+00 1.30617214e+02 -4.68095481e+00 5.60940797e+00 1.12078283e+02 -16.0739 -2.9355 -1.3870 -0.0002 0.0001 0.0005 27.8155 41.9302 61.0405 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.2544 41.6508 61.0311 77.0895 127.2387 129.3456 144.1278 169.7431 178.0598 188.3701 229.4599 232.6807 270.6436 309.2402 322.9801 324.8916 334.9885 394.7379 412.9593 433.8891 481.6996 499.6863 542.4810 578.8836 614.7847 699.7631 713.0006 805.7780 820.4234 844.2115 858.3589 886.6659 930.5299 944.1222 950.8380 974.5424 991.7796 1000.3450 1003.0770 1030.8991 1058.2579 1072.1420 1081.2884 1094.4651 1103.9351 1124.7401 1146.9690 1167.2227 1199.8511 1208.3838 1238.3891 1258.0518 1278.3705 1288.0513 1295.1646 1304.7318 1342.6976 1353.6194 1358.4958 1386.7557 1389.0432 1392.7403 1395.9445 1400.4953 1455.5454 1461.6111 1464.9895 1465.6725 1470.1153 1472.7296 1473.8504 1480.7384 1486.7562 1637.3526 1669.5841 1683.0393 2844.9910 2914.7342 2916.3934 2959.5404 2963.0980 2965.0401 2978.0428 2985.1670 2994.2853 3031.1572 3034.3065 3036.9453 3053.4556 3071.4123 3077.1890 3081.8505 3084.4878 3088.4352 3090.3423 3095.7174 3.1849 3.7116 4.2351 2.9925 1.8875 1.2443 3.0347 3.3712 1.1537 1.0773 1.3226 3.3730 2.5156 1.7242 3.0780 2.9401 2.7068 2.7997 2.6841 2.6096 2.6998 3.1561 2.8358 2.7364 4.1155 3.3075 3.1361 2.4424 1.8781 1.3933 1.5590 1.9625 1.6301 1.7075 1.4977 1.8765 1.2536 1.5968 2.1662 1.4583 1.9297 1.6394 1.6749 1.9731 2.0203 2.8050 2.6681 1.7624 1.7767 2.1597 1.4264 1.3449 1.5757 1.3439 1.3896 1.4339 1.7378 1.7530 1.4496 1.2370 1.2753 1.2393 1.2199 1.2254 1.0495 1.0503 1.0552 1.0579 1.0768 1.0453 1.0888 1.0564 1.0554 8.6252 7.2141 6.4349 1.0839 1.0805 1.0808 1.0374 1.0376 1.0384 1.0358 1.0818 1.0617 1.0971 1.0964 1.0959 1.1003 1.0996 1.0987 1.0971 1.0987 1.0931 1.0933 1.0905 0.0014 0.0038 0.0093 0.0105 0.0180 0.0123 0.0371 0.0572 0.0216 0.0225 0.0410 0.1076 0.1086 0.0971 0.1892 0.1828 0.1790 0.2570 0.2697 0.2895 0.3691 0.4643 0.4917 0.5403 0.9165 0.9542 0.9393 0.9343 0.7448 0.5850 0.6768 0.9091 0.8316 0.8967 0.7978 1.0500 0.7265 0.9414 1.2842 0.9131 1.2732 1.1103 1.1537 1.3925 1.4506 2.0907 2.0680 1.4147 1.5070 1.8580 1.2888 1.2542 1.5172 1.3137 1.3734 1.4382 1.8459 1.8924 1.5762 1.4016 1.4498 1.4164 1.4006 1.4160 1.3101 1.3220 1.3343 1.3389 1.3711 1.3358 1.3935 1.3646 1.3746 13.6240 11.8481 10.7394 5.1688 5.4085 5.4161 5.3537 5.3674 5.3789 5.4126 5.6798 5.6082 5.9389 5.9475 5.9550 6.0444 6.1117 6.1299 6.1392 6.1587 6.1431 6.1516 6.1572 0.4287 1.0715 3.4899 0.3503 3.1437 1.1974 3.0309 3.9292 1.6742 0.0731 0.5273 1.8263 0.6271 0.2549 5.3410 0.8617 1.3154 4.1346 0.6070 2.3709 3.0231 2.1419 6.9180 3.1048 3.2629 6.3966 5.1676 2.0272 7.4004 7.8258 15.4974 2.6909 0.7245 2.1617 1.2048 0.4178 2.3654 18.3026 24.4814 3.2419 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