Gaussian 09 GINC-KIMIK2035 CBGUSER 000166247 EM64L-G09RevD.01 10-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 188.13789999999995 0 1 AuxInfo=1/0/N:13,12,15,10,11,8,9,5,7,6,14,3,4,2,1/CRV:11.3,14.1/rA:39OO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s5;s7s8;s4;s6;s6;s11;s1s2;s14;s3;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13678.inp" -scrdir="/scratch/" chk=000166247.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 000166247 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 16 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 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 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 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 (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 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 4 14 14 4 5 6 16 7 10 8 17 18 11 12 19 9 20 21 9 22 23 24 25 26 27 28 13 29 30 31 32 33 34 35 36 15 37 38 39 1.434 1.3611 1.2236 1.5532 1.5382 1.5331 1.1014 1.5409 1.5353 1.526 1.096 1.0925 1.5374 1.5282 1.098 1.5251 1.0993 1.0913 1.5237 1.096 1.0973 1.0961 1.0967 1.0948 1.0943 1.0949 1.522 1.0965 1.0921 1.0952 1.0945 1.092 1.0954 1.0945 1.0934 1.4987 1.0929 1.093 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 4 5 5 6 1 1 1 3 3 7 3 3 3 8 8 17 3 3 3 11 11 12 4 4 4 9 9 20 5 5 5 9 9 22 7 7 7 8 8 24 4 4 4 26 26 27 6 6 6 13 13 29 6 6 6 31 31 32 11 11 11 34 34 35 1 1 2 14 14 14 37 37 38 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 14 5 6 16 6 16 16 3 7 10 7 10 10 8 17 18 17 18 18 11 12 19 12 19 19 9 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 26 27 28 27 28 28 13 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 2 15 15 37 38 39 38 39 39 115.2295 111.973 113.8986 106.6219 109.7051 107.2587 106.9996 108.9396 106.0378 107.3604 109.8166 113.7657 110.5888 112.0038 110.9666 112.0404 109.725 104.9134 106.9048 109.7176 109.6266 109.6861 112.5288 107.5202 107.6937 113.2692 109.0097 114.9003 108.8312 105.3696 105.0047 111.9747 109.702 109.3459 109.6071 109.2708 106.8017 111.3486 109.6623 109.903 109.4151 109.6175 106.7847 112.355 113.6843 111.3136 106.9793 107.4156 104.5886 113.4634 110.6312 111.277 109.2649 104.5181 107.3544 112.1396 111.009 112.8971 106.3953 110.3465 103.5287 109.9031 111.3012 111.8872 107.8762 106.9245 108.772 126.6301 109.3197 124.0501 109.825 109.8148 109.3527 110.653 108.5823 108.5797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D109 D110 14 14 14 4 4 5 5 5 6 6 6 16 16 16 4 4 4 6 6 6 16 16 16 4 4 4 5 5 5 16 16 16 1 1 1 3 3 3 10 10 10 1 1 1 3 3 3 7 7 7 3 3 3 17 17 17 18 18 18 3 3 3 12 12 12 19 19 19 3 3 3 11 11 11 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 29 29 29 30 30 30 1 1 1 2 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 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 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 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 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 4 4 4 14 14 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 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 3 7 10 2 15 1 7 10 1 7 10 1 7 10 8 17 18 8 17 18 8 17 18 11 12 19 11 12 19 11 12 19 9 20 21 9 20 21 9 20 21 26 27 28 26 27 28 26 27 28 9 22 23 9 22 23 9 22 23 13 29 30 13 29 30 13 29 30 31 32 33 31 32 33 31 32 33 8 24 25 8 24 25 8 24 25 7 24 25 7 24 25 7 24 25 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 178.1341 59.9977 -58.2465 0.013 179.9768 -168.7611 -53.0315 71.5171 66.0362 -178.2342 -53.6857 -51.7394 63.9902 -171.4612 54.1153 -68.8877 171.7002 -178.4013 58.5957 -60.8164 -62.5229 174.4741 55.062 -175.3037 -51.253 66.8002 58.2966 -177.6528 -59.5996 -57.7458 66.3049 -175.642 171.4519 50.1342 -67.3703 53.8995 -67.4182 175.0773 -72.4677 166.2146 48.7102 -37.4823 84.1988 -158.002 83.1302 -155.1887 -37.3895 -152.7371 -31.0561 86.7432 -54.1879 -176.1159 67.0677 69.5147 -52.4134 -169.2297 -175.9555 62.1165 -54.6998 -177.4115 59.3762 -59.8757 60.2478 -62.9645 177.7835 -58.1761 178.6115 59.3596 -50.6086 -169.4695 74.7943 71.7835 -47.0773 -162.8135 -169.8945 71.2446 -44.4916 -54.7831 -176.0252 66.8775 66.635 -54.6072 -171.7044 178.8094 57.5673 -59.53 53.9653 175.3516 -67.8611 175.9477 -62.666 54.1213 -67.3336 54.0527 170.84 170.0394 50.5957 -71.3336 -66.0014 174.5549 52.6256 48.6378 -70.8059 167.2648 60.9957 -60.9032 -179.9491 -119.0394 119.0617 0.0158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 9064 LenP2D= 30062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.02D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00096 0.00162 0.00327 0.00402 0.00467 0.00551 0.00679 0.01049 0.01349 0.02131 0.02180 0.03252 0.03475 0.03541 0.03670 0.03810 0.04244 0.04469 0.04497 0.04720 0.04785 0.04832 0.04941 0.04971 0.05205 0.05303 0.05418 0.05479 0.05549 0.05625 0.05649 0.05704 0.05805 0.06169 0.06476 0.06581 0.07246 0.07513 0.07696 0.08032 0.08082 0.08416 0.08605 0.08760 0.09529 0.10422 0.12091 0.12500 0.13421 0.15009 0.15577 0.15878 0.15937 0.15974 0.16008 0.16031 0.16046 0.16068 0.16171 0.16381 0.16516 0.16575 0.16784 0.18559 0.19763 0.21348 0.23223 0.24210 0.25092 0.25371 0.27592 0.27690 0.28327 0.29079 0.29220 0.29515 0.29734 0.29860 0.30460 0.31024 0.32523 0.32857 0.33609 0.33687 0.33763 0.33922 0.33999 0.34059 0.34111 0.34139 0.34149 0.34160 0.34203 0.34223 0.34264 0.34313 0.34333 0.34398 0.34409 0.34489 0.34533 0.34588 0.34714 0.34996 0.35142 0.37555 0.43005 0.45916 0.59562 0.90286 RFO step: Lambda=-8.17468332D-09. 1 2 3 0.00106038 0.00000111 0.00000000 0.00000098 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 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 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 D109 D110 2.89207 2.62850 2.37135 2.96129 2.95330 2.97458 2.10215 2.93965 2.91397 2.91842 2.09722 2.08759 2.95535 2.93057 2.10352 2.91700 2.09552 2.08578 2.91444 2.09255 2.09696 2.09152 2.09473 2.08253 2.08053 2.08604 2.92033 2.09716 2.09010 2.08675 2.09016 2.08193 2.08970 2.09112 2.08853 2.86951 2.08831 2.08371 2.07861 2.13235 1.89135 2.05058 1.84000 1.91142 1.88709 1.87663 1.80923 1.84548 1.92320 1.93016 1.98289 1.96174 1.98634 1.90096 1.90843 1.90681 1.90711 1.84919 1.91974 2.02887 1.86764 1.88407 1.87504 1.88272 1.97531 1.87721 1.90020 1.89940 1.93187 1.87656 1.93358 1.91806 1.90809 1.93073 1.90650 1.86551 1.92474 1.90684 1.92314 1.93240 1.91703 1.85869 1.94587 1.93080 1.91582 1.89843 1.87786 1.89356 1.99058 1.88776 1.92929 1.91257 1.88643 1.85229 1.93112 1.91648 1.97424 1.89091 1.87151 1.87681 1.93815 1.93404 1.95474 1.88040 1.87442 1.87894 2.19054 1.91304 2.17955 1.91428 1.93195 1.91247 1.87509 1.90298 1.92654 -3.13188 1.11988 -1.00418 0.03346 -3.09733 -2.92377 -0.95288 1.27205 1.18265 -3.12965 -0.90471 -0.90672 1.06416 -2.99409 0.97879 -1.15318 3.11670 -3.04730 1.10392 -0.90938 -1.00737 -3.13934 1.13054 -2.88442 -0.73721 1.36718 1.23204 -2.90393 -0.79954 -0.81447 1.33275 -2.84605 2.93993 0.84131 -1.18712 0.99228 -1.10634 -3.13477 -1.24423 2.94034 0.91192 -0.98014 1.13486 -3.05922 1.04113 -3.12706 -1.03795 -3.03362 -0.91863 1.17048 -0.98499 -3.12388 1.11695 1.14375 -0.99514 -3.03749 -3.12363 1.02066 -1.02169 -2.74479 1.40585 -0.61511 1.30836 -0.82419 -2.84514 -0.71786 -2.85041 1.41182 -0.98041 -3.06686 1.11975 1.18529 -0.90116 -2.99774 -3.07670 1.12003 -0.97654 -0.97248 -3.10018 1.14671 1.11344 -1.01425 -3.05055 -3.11111 1.04438 -0.99192 0.94134 3.05385 -1.18148 3.07285 -1.09783 0.95003 -1.16155 0.95097 2.99882 -3.13132 1.06264 -1.03580 -1.01246 -3.10169 1.08306 0.99878 -1.09045 3.09429 1.27090 -0.79514 -2.92392 -1.85997 2.35717 0.22839 0.00004 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00002 -0.00003 -0.00004 0.00034 0.00030 0.00034 0.00034 0.00030 0.00034 0.00038 0.00034 0.00038 0.00008 0.00007 0.00007 0.00013 0.00012 0.00012 0.00009 0.00008 0.00008 0.00035 0.00033 0.00031 0.00036 0.00034 0.00032 0.00036 0.00034 0.00032 0.00028 0.00027 0.00028 0.00034 0.00032 0.00034 0.00031 0.00030 0.00031 -0.00010 -0.00010 -0.00010 -0.00007 -0.00008 -0.00007 -0.00007 -0.00007 -0.00007 0.00004 0.00003 0.00005 0.00004 0.00004 0.00006 0.00005 0.00004 0.00006 0.00015 0.00016 0.00017 0.00020 0.00021 0.00022 0.00019 0.00020 0.00021 0.00179 0.00168 0.00158 0.00194 0.00182 0.00172 0.00010 -0.00008 0.00003 -0.00001 -0.00001 -0.00002 0.00001 -0.00005 0.00002 -0.00001 0.00000 0.00001 0.00005 0.00002 -0.00002 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00003 0.00003 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00003 0.00002 -0.00008 0.00006 0.00000 0.00000 0.00002 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0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00168 0.00174 0.00171 0.00169 0.00175 0.00173 0.00168 0.00174 0.00172 0.00065 0.00068 0.00064 0.00066 0.00069 0.00065 0.00066 0.00069 0.00065 -0.00004 -0.00006 -0.00003 -0.00002 -0.00004 -0.00001 -0.00003 -0.00005 -0.00002 -0.00003 -0.00004 -0.00003 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00003 0.00109 0.00105 0.00113 0.00102 0.00099 0.00106 0.00106 0.00103 0.00110 0.00268 0.00242 0.00241 0.00278 0.00253 0.00252 2.89217 2.62843 2.37138 2.96127 2.95329 2.97456 2.10215 2.93960 2.91399 2.91841 2.09722 2.08760 2.95540 2.93059 2.10350 2.91702 2.09553 2.08578 2.91445 2.09256 2.09696 2.09153 2.09474 2.08254 2.08054 2.08604 2.92031 2.09715 2.09011 2.08675 2.09018 2.08194 2.08970 2.09111 2.08855 2.86954 2.08830 2.08368 2.07864 2.13233 1.89134 2.05060 1.84002 1.91134 1.88715 1.87663 1.80923 1.84550 1.92312 1.93013 1.98291 1.96180 1.98636 1.90094 1.90842 1.90678 1.90716 1.84917 1.91978 2.02887 1.86761 1.88401 1.87506 1.88275 1.97529 1.87723 1.90021 1.89940 1.93186 1.87656 1.93355 1.91805 1.90809 1.93074 1.90651 1.86551 1.92475 1.90682 1.92312 1.93241 1.91703 1.85868 1.94581 1.93080 1.91588 1.89843 1.87788 1.89354 1.99046 1.88776 1.92934 1.91259 1.88650 1.85229 1.93107 1.91647 1.97427 1.89091 1.87151 1.87683 1.93822 1.93400 1.95469 1.88040 1.87444 1.87892 2.19056 1.91311 2.17946 1.91424 1.93207 1.91239 1.87526 1.90282 1.92653 -3.13204 1.11974 -1.00436 0.03365 -3.09703 -2.92386 -0.95296 1.27205 1.18266 -3.12963 -0.90462 -0.90674 1.06416 -2.99402 0.97883 -1.15312 3.11681 -3.04729 1.10395 -0.90931 -1.00738 -3.13932 1.13060 -2.88438 -0.73722 1.36719 1.23215 -2.90387 -0.79946 -0.81439 1.33278 -2.84600 2.94000 0.84138 -1.18706 0.99235 -1.10627 -3.13471 -1.24420 2.94036 0.91192 -0.98004 1.13492 -3.05914 1.04119 -3.12704 -1.03792 -3.03353 -0.91858 1.17054 -0.98496 -3.12385 1.11699 1.14376 -0.99512 -3.03747 -3.12363 1.02067 -1.02168 -2.74311 1.40758 -0.61340 1.31005 -0.82244 -2.84342 -0.71618 -2.84866 1.41354 -0.97976 -3.06618 1.12039 1.18595 -0.90047 -2.99709 -3.07605 1.12072 -0.97589 -0.97252 -3.10024 1.14668 1.11342 -1.01430 -3.05057 -3.11114 1.04433 -0.99194 0.94131 3.05382 -1.18151 3.07279 -1.09788 0.94998 -1.16158 0.95093 2.99879 -3.13023 1.06369 -1.03467 -1.01144 -3.10070 1.08413 0.99984 -1.08943 3.09540 1.27358 -0.79272 -2.92150 -1.85719 2.35970 0.23091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000004 0.006924 0.001060 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.672435e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 4 14 14 4 5 6 16 7 10 8 17 18 11 12 19 9 20 21 9 22 23 24 25 26 27 28 13 29 30 31 32 33 34 35 36 15 37 38 39 1.5304 1.3909 1.2549 1.567 1.5628 1.5741 1.1124 1.5556 1.542 1.5444 1.1098 1.1047 1.5639 1.5508 1.1131 1.5436 1.1089 1.1037 1.5423 1.1073 1.1097 1.1068 1.1085 1.102 1.101 1.1039 1.5454 1.1098 1.106 1.1043 1.1061 1.1017 1.1058 1.1066 1.1052 1.5185 1.1051 1.1026 1.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 4 5 5 6 1 1 1 3 3 7 3 3 3 8 8 17 3 3 3 11 11 12 4 4 4 9 9 20 5 5 5 9 9 22 7 7 7 8 8 24 4 4 4 26 26 27 6 6 6 13 13 29 6 6 6 31 31 32 11 11 11 34 34 35 1 1 2 14 14 14 37 37 38 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 14 5 6 16 6 16 16 3 7 10 7 10 10 8 17 18 17 18 18 11 12 19 12 19 19 9 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 26 27 28 27 28 28 13 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 2 15 15 37 38 39 38 39 39 122.1744 108.3666 117.4894 105.424 109.5161 108.1222 107.5229 103.6614 105.7382 110.1912 110.5901 113.611 112.3997 113.809 108.9169 109.345 109.2519 109.2695 105.9509 109.9931 116.2454 107.0078 107.9495 107.4319 107.8722 113.1769 107.5561 108.8733 108.8277 110.6881 107.519 110.7861 109.8965 109.3252 110.6226 109.2343 106.8858 110.2792 109.254 110.1877 110.7181 109.8375 106.4952 111.49 110.6266 109.7684 108.7723 107.5933 108.4927 114.052 108.1604 110.5404 109.5824 108.0845 106.1285 110.6448 109.806 113.1158 108.3414 107.2294 107.5334 111.0479 110.8121 111.9983 107.7387 107.3963 107.6553 125.5086 109.6091 124.8792 109.6799 110.6927 109.5763 107.435 109.0324 110.3826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D108 D109 14 14 14 4 4 5 5 5 6 6 6 16 16 16 4 4 4 6 6 6 16 16 16 4 4 4 5 5 5 16 16 16 1 1 1 3 3 3 10 10 10 1 1 1 3 3 3 7 7 7 3 3 3 17 17 17 18 18 18 3 3 3 12 12 12 19 19 19 3 3 3 11 11 11 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 29 29 29 30 30 30 1 1 1 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 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 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 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 11 11 11 11 11 11 11 11 11 14 14 14 14 14 4 4 4 14 14 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 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 15 3 7 10 2 15 1 7 10 1 7 10 1 7 10 8 17 18 8 17 18 8 17 18 11 12 19 11 12 19 11 12 19 9 20 21 9 20 21 9 20 21 26 27 28 26 27 28 26 27 28 9 22 23 9 22 23 9 22 23 13 29 30 13 29 30 13 29 30 31 32 33 31 32 33 31 32 33 8 24 25 8 24 25 8 24 25 7 24 25 7 24 25 7 24 25 34 35 36 34 35 36 34 35 36 37 38 39 37 38 -179.4435 64.1644 -57.5352 1.9172 -177.4638 -167.5196 -54.5962 72.8832 67.7611 -179.3155 -51.8362 -51.9514 60.972 -171.5486 56.0806 -66.0725 178.574 -174.5972 63.2497 -52.1038 -57.7179 -179.871 64.7755 -165.2653 -42.239 78.3336 70.5908 -166.383 -45.8103 -46.6655 76.3607 -163.0666 168.4453 48.2033 -68.0169 56.8533 -63.3887 -179.6089 -71.2889 168.4692 52.2489 -56.1578 65.0225 -175.2805 59.6523 -179.1674 -59.4704 -173.8138 -52.6335 67.0634 -56.4358 -178.9853 63.9966 65.5322 -57.0173 -174.0353 -178.9707 58.4798 -58.5382 -157.265 80.549 -35.2432 74.9635 -47.2225 -163.0148 -41.1303 -163.3162 80.8915 -56.1734 -175.7183 64.1569 67.9121 -51.6328 -171.7577 -176.2821 64.1731 -55.9518 -55.7191 -177.6271 65.7015 63.7955 -58.1125 -174.7839 -178.2532 59.8388 -56.8326 53.9349 174.973 -67.6936 176.0611 -62.9008 54.4325 -66.5517 54.4864 171.8198 -179.4114 60.8846 -59.347 -58.0095 -177.7135 62.0548 57.2257 -62.4783 177.29 72.8172 -45.5584 -167.5282 -106.5686 135.0559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:13,12,15,10,11,8,9,5,7,6,14,3,4,2,1/CRV:11.3,14.1/rA:39OO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s5;s7s8;s4;s6;s6;s11;s1s2;s14;s3;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310190 0.000000 2.431993 4.248267 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4.182208 7.237110 1.498746 0.000000 2.574270 4.581303 1.101431 2.145766 2.141112 2.133319 2.754749 2.769861 3.316087 3.493789 2.685549 2.751765 4.125782 3.864515 4.708474 0.000000 4.225939 5.351360 2.184822 2.892684 1.095952 2.753233 3.407629 2.158363 2.849896 2.975798 3.286643 4.157341 4.444427 5.222057 6.519815 3.064482 0.000000 4.600169 6.198661 2.195577 3.519075 1.092461 2.785645 3.908766 2.092863 3.426156 4.222460 2.587063 4.210041 3.948646 5.808638 6.914109 2.467176 1.758091 0.000000 3.531409 5.150103 2.165699 2.888061 2.741345 1.098001 4.264911 4.172490 4.585747 2.791320 2.141414 2.135599 2.761235 4.633012 5.559528 3.049688 2.526429 3.118508 0.000000 2.531980 3.210497 2.816404 2.164788 3.359317 4.244193 1.099317 2.802313 2.148670 3.463481 5.185959 4.573074 6.607553 3.003418 4.080011 2.587204 4.077410 4.130605 4.818254 0.000000 2.751842 2.140056 3.518826 2.231840 3.941541 4.794361 1.091262 3.423392 2.097386 2.760590 6.024222 5.087150 7.331572 2.619253 3.980831 3.783464 4.239355 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1.17413 0.81426 0.72663 0.71091 0.94488 0.89025 0.92937 0.21099 0.17522 0.20951 0.51784 0.26317 0.51962 0.27183 0.52231 0.25944 0.52309 0.26152 0.51706 0.27109 0.51593 0.19894 0.52054 0.27521 0.51907 0.28594 0.51957 0.28068 0.52006 0.26679 0.51441 0.26118 0.50995 0.20957 0.51669 0.25267 0.51912 0.27547 0.52393 0.26205 0.51498 0.26126 0.51970 0.25929 0.51868 0.26180 0.51609 0.26860 0.51566 0.27034 0.51725 0.26334 0.50863 0.24811 0.50870 0.25011 0.50909 0.24813 1.5258 -0.0615 0.7792 1.7143 -100.8508 -90.8254 -92.6986 4.0719 -4.1216 -0.5331 -6.0592 3.9662 2.0930 4.0719 -4.1216 -0.5331 0.6542 0.3301 4.2726 -23.6917 -3.1342 18.8688 -9.0208 1.9298 0.3100 2.0243 -2899.2495 -1719.1738 -378.2339 75.6471 -37.6615 49.5448 3.4148 2.1887 -0.8919 -724.7400 -528.6207 -350.8092 -14.3035 0.1225 8.4375 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:13,12,15,10,11,8,9,5,7,6,14,3,4,2,1/CRV:11.3,14.1/rA:39OO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s5;s7s8;s4;s6;s6;s11;s1s2;s14;s3;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.353084 0.000000 2.435291 4.426303 0.000000 1.530415 2.947749 1.567045 0.000000 3.818317 5.451781 1.562818 2.537986 0.000000 3.104665 5.182329 1.574082 2.685239 2.561985 0.000000 2.460396 3.108871 2.567117 1.555596 2.934626 4.025728 0.000000 4.297769 5.554628 2.603093 3.007580 1.544360 3.965740 2.532097 0.000000 3.863499 4.486422 3.042388 2.587029 2.540492 4.520843 1.543608 1.542255 0.000000 2.519726 3.043338 2.601743 1.542006 3.182686 3.159621 2.574066 3.810480 3.211642 0.000000 4.331127 6.573605 2.570387 4.008095 3.132483 1.563906 5.118026 4.486937 5.429070 4.674146 0.000000 2.847191 4.818323 2.653610 3.146988 3.978229 1.550789 4.629776 5.243960 5.505634 3.481960 2.519046 0.000000 5.587989 7.732238 3.936189 5.273807 4.306036 2.608448 6.501008 5.757985 6.732768 5.624315 1.545372 3.197741 0.000000 1.390943 1.254864 3.777040 2.558120 5.049795 4.403920 3.056792 5.335459 4.564290 3.083829 5.679207 3.891761 6.864232 0.000000 2.378690 2.461659 4.755700 3.847114 6.183124 5.133972 4.371447 6.535115 5.907746 4.473184 6.198807 4.276669 7.319161 1.518482 0.000000 2.518629 4.676735 1.112408 2.149494 2.182051 2.183943 2.750096 2.816175 3.358262 3.506646 2.667809 3.016131 4.194668 3.859378 4.598488 0.000000 4.220475 5.577327 2.190580 2.808273 1.109802 2.810023 3.348805 2.178750 2.822258 2.868472 3.593146 4.176410 4.479368 5.342349 6.588059 3.096200 0.000000 4.608815 6.444650 2.192389 3.502332 1.104707 2.722689 3.943553 2.175193 3.493754 4.168058 2.705735 4.250301 3.755922 5.923422 6.922373 2.537616 1.768017 0.000000 3.765522 5.535229 2.177574 3.057316 2.642343 1.113136 4.403738 4.143998 4.670174 3.012589 2.174371 2.168770 2.692293 4.953061 5.837391 3.067933 2.435996 2.818558 0.000000 2.554530 3.486090 2.799937 2.165687 3.316927 4.284132 1.108901 2.790633 2.171912 3.498992 5.145742 4.824748 6.633198 3.176429 4.206303 2.519539 4.007972 4.146358 4.889430 0.000000 2.743584 2.448997 3.518065 2.179209 3.944530 4.848118 1.103748 3.498089 2.191983 2.747962 6.068354 5.227803 7.405415 2.808870 4.187316 3.744803 4.183327 4.993745 5.156651 1.784598 0.000000 5.368505 6.508202 3.552299 4.007356 2.185225 4.744860 3.500303 1.107331 2.192655 4.575222 5.125380 6.128739 6.241099 6.380964 7.621488 3.828342 2.495019 2.502213 4.747033 3.813958 4.353155 0.000000 4.431424 5.852150 2.879619 3.427969 2.179596 4.270176 2.820331 1.109663 2.176573 4.541310 4.542433 5.477478 5.924188 5.487777 6.512870 2.643442 3.092519 2.494984 4.688680 2.622798 3.826199 1.780831 0.000000 4.624296 4.967352 4.033783 3.532313 3.506261 5.559345 2.175878 2.193459 1.106786 4.193044 6.379379 6.512233 7.727121 5.153739 6.438263 4.158100 3.845141 4.341333 5.762236 2.484250 2.521302 2.562893 2.489248 0.000000 4.294120 4.615595 3.483792 2.889013 2.848264 4.766567 2.189163 2.183480 1.108486 2.940435 5.813683 5.744168 6.962788 4.892036 6.345175 4.074612 2.680205 3.841193 4.664501 3.094442 2.517414 2.496611 3.092609 1.774940 0.000000 2.755821 3.485297 2.871858 2.199390 3.647508 2.840307 3.535020 4.591331 4.222347 1.102029 4.393302 2.850806 5.117843 3.336463 4.506233 3.812595 3.266311 4.463632 2.561558 4.332286 3.747227 5.342876 5.286317 5.244034 3.962443 0.000000 2.813733 2.390390 3.552866 2.187700 4.132020 4.191214 2.774000 4.485095 3.538201 1.100969 5.718549 4.293003 6.681154 2.857611 4.306414 4.322509 3.827389 5.171246 4.084188 3.730252 2.489457 5.231077 5.190259 4.338168 3.177565 1.790949 0.000000 3.476723 3.991849 2.844696 2.178939 2.846708 3.439596 2.876444 3.431445 2.941845 1.103884 4.826534 4.123317 5.686065 4.130067 5.547212 3.857243 2.217750 3.818967 3.028383 3.895510 3.158332 3.972672 4.355848 3.947723 2.382078 1.780009 1.789320 0.000000 4.275611 6.612226 2.963176 4.297866 3.801793 2.181575 5.334991 4.964864 5.845002 5.191702 1.109767 2.622320 2.183887 5.577694 5.850086 2.663900 4.444847 3.434221 3.068797 5.151420 6.264692 5.710956 4.800419 6.715391 6.380883 4.933844 6.155017 5.519841 0.000000 4.776833 6.981296 2.638039 4.200002 2.678148 2.209736 5.041501 3.894316 5.073427 4.964682 1.106034 3.475106 2.161630 6.165440 6.808660 2.645034 3.272482 1.938471 2.659997 5.028746 6.080885 4.388881 3.879423 5.947190 5.511960 4.892087 6.024948 4.933057 1.771114 0.000000 2.613223 4.723068 2.895917 3.333599 4.374430 2.198157 4.644354 5.454829 5.690563 4.028774 2.826943 1.104263 3.715927 3.611335 3.685280 2.853002 4.801788 4.631199 3.095386 4.596369 5.232422 6.428656 5.481458 6.598273 6.108506 3.582784 4.725776 4.788664 2.483068 3.730976 0.000000 3.928645 5.795790 3.588779 4.210147 4.744608 2.188773 5.708656 6.123464 6.500542 4.369121 2.677804 1.106066 2.791278 4.882769 5.115255 3.945942 4.848671 4.838402 2.526817 5.912436 6.310412 6.928681 6.369129 7.531707 6.680624 3.576594 5.184047 4.914286 2.797078 3.756131 1.792057 0.000000 2.553048 4.090085 2.991972 2.934709 4.308145 2.227152 4.459996 5.473532 5.443813 2.901324 3.507371 1.101709 4.132830 3.314386 3.816903 3.529648 4.329001 4.803491 2.520375 4.819460 4.849469 6.371614 5.837047 6.449225 5.543485 2.116621 3.539243 3.692644 3.696339 4.378028 1.775909 1.780830 0.000000 6.449389 8.672664 4.737137 6.168616 4.989148 3.564861 7.290897 6.338561 7.455060 6.643538 2.199663 4.147217 1.105822 7.750919 8.118768 4.814451 5.269326 4.257496 3.741207 7.312779 8.249771 6.748468 6.371890 8.389222 7.762961 6.192534 7.707997 6.678300 2.524243 2.494176 4.485850 3.710012 5.145234 0.000000 5.979540 7.971754 4.144983 5.423534 4.207283 2.882251 6.635488 5.697746 6.679333 5.532598 2.197240 3.685921 1.106573 7.241477 7.871544 4.630228 4.129941 3.651015 2.527262 6.923539 7.520493 6.032339 6.038772 7.700637 6.751381 5.022187 6.606133 5.404060 3.108512 2.525321 4.418421 3.314502 4.439842 1.786895 0.000000 5.624268 7.689680 4.395293 5.539205 5.032968 2.887991 6.903776 6.515121 7.324873 5.774061 2.211146 2.915965 1.105201 6.785078 7.091094 4.676303 5.142071 4.651067 2.977491 7.055352 7.713360 7.089152 6.705720 8.351632 7.518962 5.094518 6.762920 5.980682 2.564002 3.100049 3.451019 2.168350 3.792340 1.781884 1.785444 0.000000 2.748000 3.091315 4.943211 4.181582 6.331788 5.481782 4.443958 6.523406 5.964108 5.098993 6.361530 4.772991 7.593217 2.158060 1.105086 4.543490 6.896957 7.008412 6.314132 4.006136 4.338926 7.622545 6.318855 6.368081 6.568437 5.264016 5.001710 6.112151 5.877984 6.870925 4.007203 5.640862 4.528524 8.289930 8.229450 7.453700 0.000000 2.555065 3.243651 4.686184 4.054187 6.210025 4.729314 4.890810 6.797152 6.374786 4.629733 5.693949 3.626471 6.670821 2.169080 1.102650 4.545906 6.601272 6.832985 5.458826 4.750482 4.889002 7.883343 6.783147 7.030004 6.793495 4.419856 4.652469 5.706866 5.286882 6.437482 2.968691 4.316576 3.242441 7.450294 7.287277 6.320895 1.779676 0.000000 3.314090 2.615249 5.737473 4.682503 7.121777 6.095333 5.114279 7.422961 6.644776 5.080754 7.226428 5.163149 8.285684 2.152895 1.099951 5.653756 7.442929 7.916383 6.710121 5.028349 4.724075 8.488134 7.452123 7.112960 6.992155 5.095271 4.705004 6.163603 6.906013 7.862060 4.648522 5.932429 4.560068 9.115972 8.801800 7.991217 1.795520 1.808474 0.000000 0.7030282 0.4529977 0.3125427 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= 194 195 195 195 195 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 9037 LenP2D= 29734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.31D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 195 195 195 195 195 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -658.861078766890 -659.030568119675 -0.169489352785 -659.197420550993 -0.166852431317 -657.937623721679 1.259796829314 -659.180159491092 -1.242535769414 -659.332686860236 -0.152527369144 -659.333337193362 -0.000650333125 -659.333733580899 -0.000396387537 -659.333760422373 -0.000026841474 -659.333985181198 -0.000224758825 -659.333985480290 -0.000000299092 -659.333985701833 -0.000000221543 -659.333986023350 -0.000000321517 -659.333986088293 -0.000000064944 -659.333986089039 -0.000000000745 -659.333986089224 -0.000000000185 -659.333986089264 -0.000000000040 -659.333986089 17 6.570435333546e+02 -3.819343441369e+03 1.361122103636e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 939524096 MDV= 745310930 LenX= 745310930 LenY= 745271285 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.00287077e-01 -2.41950790e-02 3.06553288e-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 8 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 1 1 1 1 -0.000506310 -0.017008717 0.019542593 -0.029411894 0.020433449 -0.025441937 0.001975206 0.000331207 -0.003809335 0.002805015 0.038373836 -0.019165554 -0.008469568 0.010033928 0.005860168 -0.003220406 -0.003865440 0.005943281 -0.001111026 0.019761844 0.006767824 -0.002081460 0.006871814 -0.003287283 0.005730044 0.003189152 0.002478705 0.007717284 0.010440733 -0.016005347 0.005057162 -0.005298048 -0.005869913 0.014393888 -0.018347817 -0.004256827 0.005429926 -0.006277647 0.003974908 -0.004980226 -0.037245582 0.023488320 -0.009044345 -0.003320833 -0.000616654 -0.002187606 -0.000892335 0.007197006 0.000665760 -0.000788498 -0.008392293 0.007611700 -0.006075193 0.000959473 0.000802018 0.003007646 -0.008085854 0.003848838 -0.002068823 0.007734523 -0.003515134 -0.008876417 -0.005421890 0.003972481 0.007145803 -0.001028091 0.000223930 -0.000554111 0.007871204 -0.005542490 0.004587586 0.001934416 -0.000801301 0.001204050 -0.007758547 0.002776272 -0.005785064 -0.000442998 -0.005017439 -0.000465157 0.003852796 0.008519764 0.002048107 -0.001409092 -0.002203031 0.000581046 0.008252333 -0.002002194 0.009811546 -0.000005446 -0.004850623 0.000732603 0.003625721 0.009222223 -0.005193292 -0.000951186 -0.006693006 0.001912501 0.001167773 0.007365068 0.000519304 0.001032942 -0.000072416 -0.001025505 -0.007425590 -0.000894642 -0.007716430 -0.000027596 0.003702723 -0.003382378 0.006617493 0.005275349 -0.006287793 0.002246757 -0.004489534 -0.000511078 -0.001146803 0.038373836 0.009298825 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -659.362135507013 -659.362147504495 -0.000011997482 -659.362147463277 0.000000041219 -659.362147513383 -0.000000050107 -659.362147517142 -0.000000003758 -659.362147517486 -0.000000000345 -659.362147517498 -0.000000000012 -659.362147517474 0.000000000025 -659.362147517 8 6.558725807102e+02 -3.763680141662e+03 1.334021084033e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 939524096 MDV= 745310930 LenX= 745310930 LenY= 745271285 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= 19701 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 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 -18.789142 -18.748385 -10.021506 -9.965020 -9.901523 -9.900569 -9.897648 -9.891376 -9.891123 -9.890600 -9.887792 -9.887070 -9.880142 -9.879955 -9.870837 -0.990021 -0.917287 -0.764344 -0.719855 -0.697766 -0.667651 -0.664410 -0.637641 -0.617039 -0.572907 -0.556470 -0.540928 -0.499808 -0.496199 -0.464165 -0.428165 -0.419023 -0.414999 -0.404576 -0.402280 -0.391842 -0.383293 -0.373732 -0.363912 -0.362184 -0.358348 -0.354422 -0.342583 -0.335870 -0.330658 -0.323957 -0.314191 -0.309252 -0.303455 -0.296257 -0.289574 -0.286947 -0.280213 -0.273641 -0.268781 -0.260606 -0.256422 -0.236564 -0.210140 -0.036570 0.047771 0.079255 0.085689 0.091395 0.097190 0.100334 0.107690 0.111172 0.118309 0.125074 0.125455 0.136193 0.140005 0.143192 0.143533 0.150695 0.152419 0.158661 0.162519 0.171441 0.174810 0.181495 0.183635 0.187158 0.189711 0.194135 0.197534 0.205998 0.208158 0.209361 0.219136 0.223462 0.230305 0.233738 0.240001 0.247454 0.256438 0.266648 0.269364 0.279670 0.288423 0.293607 0.299988 0.306384 0.311242 0.312336 0.324522 0.330238 0.337906 0.352663 0.363810 0.372768 0.381649 0.394330 0.397309 0.402707 0.416592 0.429670 0.432276 0.442104 0.457382 0.468388 0.478796 0.483677 0.489366 0.508358 0.515569 0.525646 0.536675 0.548844 0.557988 0.569392 0.592528 0.610878 0.645777 0.676037 0.686384 0.727603 0.742211 0.776300 0.802931 0.838047 0.864031 0.873947 0.892803 0.897953 0.925717 0.942312 0.959477 0.963239 0.979630 0.993264 1.005926 1.017743 1.047651 1.055983 1.069898 1.083570 1.093955 1.098499 1.107195 1.120633 1.127708 1.139450 1.158989 1.174981 1.180771 1.195072 1.195979 1.224660 1.241637 1.248888 1.265836 1.268396 1.295968 1.334607 1.371275 1.404292 1.433628 1.485995 1.573611 1.671892 1.819101 22.382723 22.459867 22.562184 22.596904 22.607865 22.620102 22.632082 22.652181 22.673885 22.682362 22.693223 22.703990 22.735125 41.541825 41.582474 29.115051 29.116986 15.958280 15.961347 15.957984 15.954811 15.959404 15.958012 15.957363 15.957882 15.956217 15.958097 15.954903 15.957548 15.956386 2.481201 2.785514 1.365698 1.323398 1.477458 1.396748 1.503785 1.395965 1.361841 1.435358 1.491347 1.423284 1.481705 1.261932 1.265355 1.485468 1.258335 1.139694 1.086132 1.222176 1.172252 1.371429 1.080177 1.053961 1.092288 1.207155 1.187596 1.418535 1.116981 1.346796 1.137032 1.137414 1.376450 1.255545 1.224682 1.473552 1.347367 1.370362 1.365128 1.183256 1.805377 1.476736 2.042882 2.370673 2.248094 2.126557 1.148370 1.126904 1.043436 1.008024 1.007177 1.205464 1.166837 1.193501 1.259140 1.131803 1.150386 1.162093 1.121114 1.106686 1.190385 1.174679 1.031979 1.297882 1.097108 1.216037 1.248588 1.198740 1.165993 1.308537 1.317838 1.602645 1.374301 1.304368 1.390992 1.173332 1.435084 1.328300 1.430660 1.312379 1.340817 1.356576 1.224699 1.474077 1.596712 1.511499 1.303739 1.433036 1.681506 1.602135 1.207521 1.450332 1.637039 1.701721 1.850628 1.761478 1.949629 2.403491 1.772213 2.496840 2.056976 2.107706 2.508906 1.776542 2.410903 1.755871 2.209791 2.370150 2.187364 2.288896 2.076019 2.616511 2.263979 2.160517 1.959434 2.015137 2.001497 1.872036 1.931411 2.706059 2.093514 1.982478 1.936336 2.638549 1.979655 2.177726 2.556759 2.898425 2.862089 2.916446 2.968471 2.919898 2.987117 2.943439 2.840154 3.005069 3.019311 2.978205 3.064946 2.744067 2.944361 2.628902 2.865061 2.675889 2.713100 2.656871 2.641489 2.745529 2.767334 2.759290 2.744473 2.737251 2.717109 2.672733 2.738814 2.835586 2.704687 2.711250 2.704492 2.761675 2.975833 2.853043 2.800074 2.910610 3.028698 3.370995 5.126542 5.389883 57.405946 57.421966 57.415983 57.410639 57.406414 57.390002 57.399627 57.376730 57.383452 57.388001 57.385434 57.394286 57.389428 105.843859 105.845088 6.558725807102D+02 PT7189.500S 2017-09-10T13:38:27.000+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 O 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 H H H H -0.262546 -0.244310 -0.116194 0.413685 -0.495649 -0.009926 -0.563717 -0.425862 -0.405183 -0.855963 -0.416660 -0.771731 -0.732904 0.307603 -0.786143 0.218994 0.208550 0.218247 0.215387 0.211852 0.285124 0.204254 0.194989 0.199748 0.213145 0.224416 0.280480 0.230639 0.205408 0.214027 0.223760 0.221009 0.219521 0.215314 0.213995 0.219407 0.243267 0.241189 0.242779 0.00000 -9.90057 -9.89765 -9.89138 -9.89112 -9.89060 -9.88779 -9.88707 -9.88014 -9.87995 -9.87084 -0.99002 -0.91729 -0.76434 -0.71986 -0.69777 -0.66765 -0.66441 -0.63764 -0.61704 -0.57291 -0.55647 -0.54093 -0.49981 -0.49620 -0.46417 -0.42817 -0.41902 -0.41500 -0.40458 -0.40228 -0.39184 -0.38329 -0.37373 -0.36391 -0.36218 -0.35835 -0.35442 -0.34258 -0.33587 -0.33066 -0.32396 -0.31419 -0.30925 -0.30346 -0.29626 -0.28957 -0.28695 -0.28021 -0.27364 -0.26878 -0.26061 -0.25642 -0.23656 -0.21014 -0.03657 0.04777 0.07925 0.08569 0.09140 0.09719 0.10033 0.10769 0.11117 0.11831 0.12507 0.12546 0.13619 0.14000 0.14319 0.14353 0.15069 0.15242 0.15866 0.16252 0.17144 0.17481 0.18150 0.18364 0.18716 0.18971 0.19414 0.19753 0.20600 0.20816 0.20936 0.21914 0.22346 0.23031 0.23374 0.24000 0.24745 0.25644 0.26665 0.26936 0.27967 0.28842 0.29361 0.29999 0.30638 0.31124 0.31234 0.32452 0.33024 0.33791 0.35266 0.36381 0.37277 0.38165 0.39433 0.39731 0.40271 0.41659 0.42967 0.43228 0.44210 0.45738 0.46839 0.47880 0.48368 0.48937 0.50836 0.51557 0.52565 0.53667 0.54884 0.55799 0.56939 0.59253 0.61088 0.64578 0.67604 0.68638 0.72760 0.74221 0.77630 0.80293 0.83805 0.86403 0.87395 0.89280 0.89795 0.92572 0.94231 0.95948 0.96324 0.97963 0.99326 1.00593 1.01774 1.04765 1.05598 1.06990 1.08357 1.09395 1.09850 1.10719 1.12063 1.12771 1.13945 1.15899 1.17498 1.18077 1.19507 1.19598 1.22466 1.24164 1.24889 1.26584 1.26840 1.29597 1.33461 1.37127 1.40429 1.43363 1.48600 1.57361 1.67189 1.81910 22.38272 22.45987 22.56218 22.59690 22.60787 22.62010 22.63208 22.65218 22.67388 22.68236 22.69322 22.70399 22.73513 41.54182 41.58247 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 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 -18.78914 -18.74839 -10.02151 -9.96502 -9.90152 -9.90057 -9.89765 -9.89138 -9.89112 -9.89060 -9.88779 -9.88707 -9.88014 -9.87995 -9.87084 -0.99002 -0.91729 -0.76434 -0.71986 -0.69777 -0.66765 -0.66441 -0.63764 -0.61704 -0.57291 -0.55647 -0.54093 -0.49981 -0.49620 -0.46417 -0.42817 -0.41902 -0.41500 -0.40458 -0.40228 -0.39184 -0.38329 -0.37373 -0.36391 -0.36218 -0.35835 -0.35442 -0.34258 -0.33587 -0.33066 -0.32396 -0.31419 -0.30925 -0.30346 -0.29626 -0.28957 -0.28695 -0.28021 -0.27364 -0.26878 -0.26061 -0.25642 -0.23656 -0.21014 -0.03657 0.04777 0.07925 0.08569 0.09140 0.09719 0.10033 0.10769 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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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13240 0.85925 0.94457 0.93110 1.06854 1.13126 1.21408 0.22461 0.35305 0.44587 1.13252 0.85917 0.97314 0.86392 1.16731 1.16322 1.04924 0.35204 0.37504 0.33163 1.17436 0.81397 0.71965 0.62529 0.84295 0.85929 0.90009 -0.01042 0.03570 0.13479 1.17461 0.81377 0.74420 0.54387 0.86307 0.73242 0.86116 0.00157 -0.04926 -0.05890 1.17429 0.81416 0.72036 0.64224 0.90146 0.85133 0.90394 0.18028 0.07244 0.19593 1.17437 0.81407 0.72228 0.59390 0.85441 0.85403 0.88796 0.03526 -0.00727 0.08794 1.17427 0.81414 0.72092 0.65961 0.91413 0.84877 0.90687 0.18568 0.05820 0.20453 1.17430 0.81424 0.72203 0.63042 0.86515 0.88847 0.90224 0.08225 0.13737 0.18663 1.17429 0.81423 0.72174 0.63360 0.86946 0.87779 0.91136 0.07236 0.13029 0.20103 1.17418 0.81425 0.71954 0.73598 0.94970 0.92688 0.85551 0.24771 0.23473 0.14300 1.17432 0.81419 0.72315 0.63557 0.85683 0.91039 0.88032 0.07650 0.16534 0.16099 1.17425 0.81425 0.72337 0.71201 0.91549 0.86753 0.92111 0.18169 0.16562 0.26034 1.17426 0.81435 0.72460 0.68667 0.88628 0.91003 0.90401 0.17912 0.21938 0.21224 1.17468 0.81403 0.81282 0.22673 0.78625 0.84532 0.79412 0.07741 0.05999 0.10386 1.17418 0.81430 0.72610 0.72328 0.94679 0.88209 0.91267 0.21943 0.16962 0.20166 0.51298 0.28124 0.51430 0.28940 0.51715 0.28247 0.51614 0.30241 0.51205 0.28287 0.51153 0.23317 0.51485 0.28235 0.51326 0.29520 0.51440 0.28194 0.51457 0.27988 0.51204 0.25849 0.50611 0.22306 0.51095 0.26967 0.51373 0.28611 0.51836 0.28162 0.51065 0.27071 0.51323 0.28476 0.51502 0.27158 0.51111 0.27333 0.51068 0.27857 0.51245 0.27297 0.50344 0.25289 0.50496 0.24935 0.50565 0.25144 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 O 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 H H H H -0.304728 -0.267240 -0.095684 0.373484 -0.456421 -0.016932 -0.487130 -0.403091 -0.406158 -0.801469 -0.397605 -0.735663 -0.710940 0.304780 -0.770116 0.205784 0.196301 0.200381 0.181450 0.205083 0.255302 0.202800 0.191538 0.203656 0.205550 0.229464 0.270823 0.219380 0.200165 0.200026 0.218639 0.202008 0.213400 0.215558 0.210747 0.214579 0.243672 0.245694 0.242912 0.00000 8.07706353e-01 9.81588920e-02 3.98829521e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0530 0.2495 1.0137 2.3032 -103.4230 -89.4011 -92.6399 2.3056 -5.0767 -1.9040 -8.2684 5.7536 2.5148 2.3056 -5.0767 -1.9040 19.7772 1.2315 5.4697 -20.2869 -2.6366 22.4021 -9.1756 2.3647 3.8474 5.4505 -3019.2631 -1820.9026 -432.9910 40.2410 -33.6410 43.0315 26.3086 11.2686 26.5777 -742.3531 -540.5921 -377.1235 -14.2722 -5.6687 9.6672 0 -659.3621475 3.564E-9 1.011E-5 -6.1473227,4.277667,1.8696557,1.7141422,-3.7744131,-1.4155903 C01 [X(C13H24O2)] 0.8077064 0.0981589 0.3988295 @ -0.000040730 -0.000039833 0.000005278 -0.000014594 -0.000005208 -0.000015047 -0.000006988 0.000001063 0.000004593 0.000011386 0.000040440 -0.000015228 -0.000007022 0.000003483 0.000003023 0.000003986 0.000003357 -0.000007851 -0.000001619 -0.000017134 -0.000003866 -0.000007078 0.000001696 0.000000811 -0.000000584 -0.000000389 -0.000000077 0.000000578 -0.000005471 0.000002404 0.000007251 0.000002180 0.000008503 0.000003220 0.000001885 -0.000000380 0.000002947 0.000011073 0.000003422 0.000048513 0.000001887 0.000004730 0.000015859 -0.000001519 0.000018537 -0.000001153 -0.000002918 0.000002818 -0.000001530 0.000004482 0.000002952 -0.000003927 0.000002208 0.000002979 0.000002997 0.000005338 0.000005466 -0.000006389 -0.000004006 0.000000800 -0.000003099 -0.000005747 -0.000002077 -0.000007570 0.000001780 0.000002373 -0.000007601 0.000000764 0.000003503 -0.000010976 -0.000004408 -0.000000273 -0.000006400 -0.000002223 -0.000002575 0.000004120 -0.000002038 -0.000000316 0.000000827 -0.000002023 -0.000005659 0.000000231 0.000000198 -0.000003994 0.000002723 0.000003816 -0.000000021 -0.000002092 0.000010197 0.000004528 0.000002649 0.000001648 0.000000281 0.000006496 0.000000629 0.000002491 0.000007554 0.000000728 -0.000002358 0.000003408 0.000010142 0.000006756 0.000000521 0.000011945 0.000008764 0.000008403 0.000005987 0.000002739 -0.000005403 -0.000009003 -0.000012824 0.000000787 -0.000010820 -0.000012084 0.000000302 -0.000014188 -0.000013125 188.13789999999995 AuxInfo=1/0/N:13,12,15,10,11,8,9,5,7,6,14,3,4,2,1/CRV:11.3,14.1/rA:39OO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s5;s7s8;s4;s6;s6;s11;s1s2;s14;s3;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000166247 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:13,12,15,10,11,8,9,5,7,6,14,3,4,2,1/CRV:11.3,14.1/rA:39OO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s5;s7s8;s4;s6;s6;s11;s1s2;s14;s3;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14951.inp" -scrdir="/scratch/" chk=000166247-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 000166247 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 16 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 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 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 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 (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| 0.000139 0.000036 0.060563 0.013803 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.864817e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1114.4243266092 198 456 198 59 59 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 39 39 39 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 0 188.13789999999995 AuxInfo=1/0/N:13,12,15,10,11,8,9,5,7,6,14,3,4,2,1/CRV:11.3,14.1/rA:39OO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s5;s7s8;s4;s6;s6;s11;s1s2;s14;s3;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.353083 0.000000 2.435291 4.426303 0.000000 1.530415 2.947749 1.567046 0.000000 3.818317 5.451781 1.562817 2.537986 0.000000 3.104664 5.182328 1.574082 2.685239 2.561985 0.000000 2.460395 3.108871 2.567116 1.555596 2.934627 4.025728 0.000000 4.297769 5.554628 2.603093 3.007579 1.544360 3.965740 2.532096 0.000000 3.863499 4.486422 3.042387 2.587029 2.540492 4.520843 1.543609 1.542255 0.000000 2.519725 3.043338 2.601743 1.542007 3.182686 3.159621 2.574066 3.810480 3.211641 0.000000 4.331128 6.573605 2.570387 4.008095 3.132483 1.563907 5.118026 4.486937 5.429070 4.674146 0.000000 2.847191 4.818322 2.653611 3.146988 3.978229 1.550789 4.629775 5.243960 5.505634 3.481960 2.519046 0.000000 5.587990 7.732238 3.936190 5.273807 4.306036 2.608448 6.501008 5.757985 6.732768 5.624315 1.545372 3.197742 0.000000 1.390943 1.254864 3.777040 2.558119 5.049795 4.403919 3.056791 5.335459 4.564290 3.083829 5.679206 3.891760 6.864232 0.000000 2.378691 2.461659 4.755700 3.847114 6.183124 5.133972 4.371447 6.535116 5.907747 4.473185 6.198807 4.276669 7.319162 1.518482 0.000000 2.518629 4.676735 1.112407 2.149494 2.182051 2.183943 2.750096 2.816176 3.358262 3.506646 2.667809 3.016131 4.194668 3.859378 4.598488 0.000000 4.220475 5.577327 2.190580 2.808273 1.109802 2.810023 3.348805 2.178749 2.822257 2.868472 3.593147 4.176410 4.479369 5.342349 6.588060 3.096200 0.000000 4.608814 6.444649 2.192389 3.502332 1.104706 2.722689 3.943553 2.175193 3.493753 4.168058 2.705735 4.250301 3.755922 5.923421 6.922373 2.537616 1.768016 0.000000 3.765522 5.535229 2.177574 3.057317 2.642343 1.113136 4.403737 4.143998 4.670174 3.012589 2.174371 2.168770 2.692293 4.953060 5.837392 3.067933 2.435997 2.818558 0.000000 2.554530 3.486090 2.799937 2.165686 3.316927 4.284132 1.108900 2.790632 2.171912 3.498991 5.145742 4.824748 6.633199 3.176429 4.206303 2.519539 4.007971 4.146357 4.889430 0.000000 2.743584 2.448996 3.518066 2.179209 3.944531 4.848119 1.103749 3.498089 2.191984 2.747962 6.068354 5.227803 7.405415 2.808870 4.187316 3.744804 4.183327 4.993745 5.156652 1.784598 0.000000 5.368505 6.508202 3.552300 4.007356 2.185226 4.744861 3.500303 1.107331 2.192655 4.575223 5.125380 6.128739 6.241099 6.380964 7.621489 3.828342 2.495019 2.502213 4.747033 3.813958 4.353156 0.000000 4.431424 5.852149 2.879619 3.427968 2.179597 4.270176 2.820331 1.109664 2.176573 4.541310 4.542433 5.477478 5.924188 5.487777 6.512870 2.643442 3.092519 2.494984 4.688680 2.622797 3.826199 1.780832 0.000000 4.624296 4.967352 4.033783 3.532312 3.506261 5.559345 2.175878 2.193459 1.106787 4.193043 6.379379 6.512233 7.727121 5.153739 6.438264 4.158101 3.845141 4.341333 5.762237 2.484250 2.521302 2.562893 2.489248 0.000000 4.294119 4.615595 3.483792 2.889012 2.848264 4.766567 2.189163 2.183480 1.108485 2.940435 5.813682 5.744168 6.962788 4.892036 6.345175 4.074612 2.680205 3.841192 4.664500 3.094442 2.517414 2.496611 3.092609 1.774940 0.000000 2.755821 3.485297 2.871859 2.199391 3.647507 2.840307 3.535020 4.591331 4.222347 1.102030 4.393302 2.850806 5.117843 3.336463 4.506234 3.812595 3.266311 4.463632 2.561558 4.332286 3.747227 5.342877 5.286318 5.244035 3.962443 0.000000 2.813732 2.390390 3.552867 2.187701 4.132021 4.191214 2.774000 4.485095 3.538202 1.100969 5.718549 4.293003 6.681154 2.857611 4.306414 4.322510 3.827390 5.171246 4.084188 3.730252 2.489457 5.231078 5.190259 4.338168 3.177566 1.790950 0.000000 3.476723 3.991850 2.844696 2.178939 2.846708 3.439596 2.876445 3.431445 2.941845 1.103884 4.826534 4.123316 5.686065 4.130067 5.547213 3.857243 2.217750 3.818966 3.028383 3.895511 3.158333 3.972673 4.355848 3.947724 2.382078 1.780009 1.789321 0.000000 4.275611 6.612225 2.963175 4.297866 3.801793 2.181575 5.334991 4.964864 5.845001 5.191702 1.109768 2.622321 2.183888 5.577693 5.850086 2.663899 4.444847 3.434220 3.068797 5.151420 6.264692 5.710956 4.800418 6.715391 6.380882 4.933844 6.155017 5.519841 0.000000 4.776833 6.981296 2.638039 4.200002 2.678148 2.209736 5.041501 3.894317 5.073427 4.964682 1.106034 3.475107 2.161629 6.165440 6.808661 2.645035 3.272482 1.938472 2.659997 5.028746 6.080886 4.388881 3.879423 5.947191 5.511960 4.892087 6.024949 4.933057 1.771114 0.000000 2.613223 4.723067 2.895917 3.333600 4.374430 2.198156 4.644353 5.454829 5.690563 4.028774 2.826943 1.104263 3.715927 3.611334 3.685280 2.853002 4.801788 4.631198 3.095386 4.596369 5.232422 6.428656 5.481458 6.598272 6.108505 3.582785 4.725775 4.788664 2.483067 3.730976 0.000000 3.928646 5.795790 3.588780 4.210148 4.744609 2.188773 5.708656 6.123465 6.500542 4.369121 2.677804 1.106067 2.791279 4.882769 5.115256 3.945942 4.848672 4.838402 2.526818 5.912437 6.310413 6.928682 6.369130 7.531707 6.680625 3.576595 5.184047 4.914286 2.797078 3.756131 1.792058 0.000000 2.553048 4.090085 2.991973 2.934710 4.308145 2.227152 4.459996 5.473532 5.443813 2.901324 3.507371 1.101709 4.132830 3.314386 3.816904 3.529648 4.329001 4.803492 2.520376 4.819461 4.849470 6.371615 5.837048 6.449226 5.543485 2.116622 3.539243 3.692644 3.696340 4.378029 1.775910 1.780831 0.000000 6.449390 8.672664 4.737137 6.168617 4.989148 3.564862 7.290897 6.338562 7.455060 6.643539 2.199663 4.147218 1.105822 7.750919 8.118769 4.814451 5.269326 4.257497 3.741207 7.312779 8.249772 6.748469 6.371890 8.389223 7.762961 6.192534 7.707997 6.678299 2.524243 2.494176 4.485851 3.710012 5.145234 0.000000 5.979540 7.971754 4.144983 5.423534 4.207283 2.882251 6.635488 5.697746 6.679333 5.532599 2.197240 3.685922 1.106572 7.241477 7.871544 4.630228 4.129942 3.651015 2.527262 6.923539 7.520493 6.032340 6.038772 7.700637 6.751381 5.022187 6.606134 5.404060 3.108512 2.525321 4.418421 3.314502 4.439842 1.786895 0.000000 5.624268 7.689680 4.395293 5.539205 5.032967 2.887991 6.903775 6.515121 7.324872 5.774061 2.211145 2.915965 1.105201 6.785077 7.091094 4.676302 5.142071 4.651066 2.977490 7.055351 7.713360 7.089152 6.705720 8.351632 7.518962 5.094518 6.762920 5.980681 2.564003 3.100048 3.451020 2.168349 3.792340 1.781884 1.785443 0.000000 2.748000 3.091315 4.943212 4.181582 6.331789 5.481781 4.443958 6.523406 5.964108 5.098994 6.361531 4.772992 7.593218 2.158060 1.105087 4.543490 6.896957 7.008412 6.314133 4.006136 4.338926 7.622546 6.318855 6.368081 6.568437 5.264017 5.001710 6.112152 5.877984 6.870926 4.007203 5.640863 4.528524 8.289930 8.229450 7.453700 0.000000 2.555065 3.243651 4.686185 4.054188 6.210025 4.729313 4.890810 6.797152 6.374786 4.629733 5.693949 3.626471 6.670822 2.169080 1.102650 4.545906 6.601272 6.832985 5.458827 4.750482 4.889002 7.883343 6.783147 7.030004 6.793495 4.419857 4.652469 5.706867 5.286882 6.437483 2.968691 4.316576 3.242442 7.450295 7.287277 6.320895 1.779677 0.000000 3.314090 2.615249 5.737472 4.682503 7.121777 6.095332 5.114278 7.422961 6.644777 5.080754 7.226427 5.163148 8.285684 2.152896 1.099951 5.653756 7.442929 7.916382 6.710121 5.028349 4.724075 8.488134 7.452122 7.112960 6.992155 5.095272 4.705003 6.163603 6.906012 7.862060 4.648521 5.932429 4.560067 9.115972 8.801800 7.991216 1.795520 1.808474 0.000000 C13H24O2 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 0 188.13789999999995 AuxInfo=1/0/N:13,12,15,10,11,8,9,5,7,6,14,3,4,2,1/CRV:11.3,14.1/rA:39OO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s5;s7s8;s4;s6;s6;s11;s1s2;s14;s3;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7030281 0.4529977 0.3125427 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= 9591 NPrTT= 47358 LenC2= 9037 LenP2D= 29734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.31D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 194 194 194 194 194 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -658.919335446453 -659.073946828026 -0.154611381573 -659.180389642838 -0.106442814812 -658.249147618345 0.931242024493 -659.265684873310 -1.016537254966 -659.351570084513 -0.085885211202 -659.361306316752 -0.009736232239 -659.361898739781 -0.000592423029 -659.361959038379 -0.000060298598 -659.362160323224 -0.000201284844 -659.362159818103 0.000000505121 -659.362160757400 -0.000000939297 -659.362160967927 -0.000000210527 -659.362161040751 -0.000000072823 -659.362161042704 -0.000000001953 -659.362161042855 -0.000000000151 -659.362161042879 -0.000000000024 -659.362161043 17 6.558725045691e+02 -3.763679959585e+03 1.334020967364e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153703. IVT= 138952 IEndB= 138952 NGot= 939524096 MDV= 745310594 LenX= 745310594 LenY= 745270949 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= 19701 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198026001. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 8.20D-15 1.00D-09 XBig12= 1.49D+02 4.44D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.20D-15 1.00D-09 XBig12= 5.75D+01 2.25D+00. 117 vectors produced by pass 2 Test12= 8.20D-15 1.00D-09 XBig12= 7.44D-02 2.87D-02. 117 vectors produced by pass 3 Test12= 8.20D-15 1.00D-09 XBig12= 2.28D-05 3.75D-04. 48 vectors produced by pass 4 Test12= 8.20D-15 1.00D-09 XBig12= 9.91D-10 3.01D-06. 3 vectors produced by pass 5 Test12= 8.20D-15 1.00D-09 XBig12= 4.41D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 519 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.885 -1.895 152.079 1.709 3.124 119.490 245.761 0.198 226.848 13.752 13.614 216.927 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2810S 2017-09-10T13:50:20.000+02:00 -18.78915 -18.74839 -10.02151 -9.96502 -9.90153 -9.90057 -9.89765 -9.89137 -9.89113 -9.89060 -9.88779 -9.88707 -9.88014 -9.87996 -9.87084 -0.99003 -0.91729 -0.76435 -0.71986 -0.69777 -0.66765 -0.66441 -0.63764 -0.61704 -0.57291 -0.55647 -0.54093 -0.49981 -0.49620 -0.46417 -0.42817 -0.41902 -0.41500 -0.40458 -0.40228 -0.39184 -0.38329 -0.37373 -0.36391 -0.36218 -0.35835 -0.35442 -0.34258 -0.33587 -0.33066 -0.32396 -0.31419 -0.30925 -0.30346 -0.29626 -0.28958 -0.28695 -0.28021 -0.27364 -0.26878 -0.26061 -0.25642 -0.23657 -0.21015 -0.03657 0.04777 0.07925 0.08569 0.09139 0.09719 0.10034 0.10769 0.11117 0.11830 0.12508 0.12546 0.13619 0.14001 0.14319 0.14353 0.15070 0.15242 0.15867 0.16252 0.17144 0.17481 0.18150 0.18363 0.18715 0.18971 0.19414 0.19753 0.20600 0.20816 0.20936 0.21914 0.22346 0.23031 0.23374 0.24000 0.24746 0.25644 0.26665 0.26936 0.27967 0.28842 0.29361 0.29999 0.30638 0.31124 0.31233 0.32452 0.33024 0.33791 0.35265 0.36382 0.37277 0.38165 0.39432 0.39731 0.40270 0.41659 0.42967 0.43228 0.44210 0.45738 0.46839 0.47880 0.48368 0.48936 0.50836 0.51557 0.52563 0.53666 0.54884 0.55798 0.56940 0.59252 0.61088 0.64577 0.67605 0.68638 0.72759 0.74220 0.77630 0.80292 0.83803 0.86403 0.87395 0.89281 0.89795 0.92571 0.94231 0.95948 0.96324 0.97963 0.99326 1.00593 1.01775 1.04765 1.05598 1.06989 1.08357 1.09396 1.09850 1.10719 1.12063 1.12770 1.13945 1.15898 1.17498 1.18077 1.19507 1.19598 1.22466 1.24163 1.24889 1.26583 1.26840 1.29597 1.33460 1.37127 1.40429 1.43363 1.48600 1.57360 1.67190 1.81910 22.38272 22.45987 22.56218 22.59690 22.60787 22.62010 22.63208 22.65218 22.67389 22.68236 22.69322 22.70399 22.73512 41.54182 41.58247 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 O 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 H H H H -0.304687 -0.267235 -0.095815 0.373388 -0.456221 -0.016979 -0.487045 -0.403291 -0.406076 -0.801366 -0.397637 -0.735554 -0.710932 0.304737 -0.770103 0.205831 0.196264 0.200371 0.181472 0.205054 0.255285 0.202829 0.191581 0.203654 0.205515 0.229458 0.270797 0.219349 0.200180 0.200030 0.218617 0.201994 0.213381 0.215556 0.210751 0.214580 0.243664 0.245695 0.242909 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 O O C C C C C C C C C C C C C -0.304687 -0.267235 0.110016 0.373388 -0.059586 0.164494 -0.026707 -0.008881 0.003093 -0.081763 0.002573 -0.101562 -0.070045 0.304737 -0.037835 0.00000 -8.01315219e-01 8.16886317e-02 -4.15172944e-01 1.60884574e+02 -1.89492261e+00 1.52079463e+02 1.70858731e+00 3.12411923e+00 1.19489811e+02 -0.0004 -0.0002 0.0006 6.8244 12.6297 15.2374 42.0725 50.9867 61.5829 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.9385 50.9003 61.5057 78.0320 86.9539 109.5511 125.5616 157.4917 169.5214 189.0978 209.1635 254.7219 258.0180 281.0703 287.3820 306.6842 310.1318 327.4163 362.7269 381.4159 419.4122 447.8248 472.9468 487.9558 512.9186 555.6529 570.6290 640.7731 710.6628 764.3654 774.1837 804.4673 830.4391 866.1404 869.8639 893.5689 896.8649 932.7652 962.5350 969.5723 973.6771 988.4508 999.5914 1006.2199 1037.8833 1038.8020 1053.1336 1088.2180 1097.9320 1107.6278 1115.1737 1146.7522 1156.3968 1163.7752 1188.7318 1206.4401 1229.0725 1246.6026 1262.5155 1265.2947 1289.7470 1296.4834 1315.0962 1328.1590 1331.9134 1335.5385 1337.3615 1349.1647 1356.7494 1378.9823 1384.3498 1389.9988 1398.1603 1452.6493 1454.2672 1458.9888 1462.6263 1465.1756 1470.2474 1472.5187 1476.2957 1481.5837 1482.9693 1486.4697 1491.3980 1492.1182 1630.9111 2935.6024 2954.8390 2967.0862 2972.1562 2975.6579 2976.0254 2978.4766 2982.9747 2988.2038 3003.4732 3006.9176 3028.0021 3029.0242 3039.3094 3047.9244 3067.0664 3068.5312 3071.8829 3076.6303 3093.8921 3095.1779 3099.5153 3119.5891 3138.2496 1.4466 2.1175 2.0732 2.3433 3.8684 2.7353 1.8156 1.4977 2.5601 1.7690 2.5711 1.1408 2.4241 3.7075 2.6822 2.2275 2.3460 2.1814 2.5559 3.3124 2.4941 2.5561 2.5681 2.8117 2.9512 1.9996 3.1223 3.2733 4.3816 1.2923 2.2565 1.9497 1.7142 2.6279 1.8048 3.3272 1.8740 2.1276 1.4706 1.7802 1.4212 1.7929 1.7816 1.6333 2.2132 1.6795 2.1797 2.0863 1.5493 1.5660 2.1147 1.6466 2.0436 1.9741 2.4403 3.3798 1.5295 1.5302 1.3084 1.2834 1.2375 1.6238 1.4191 1.3942 1.4362 1.4093 1.4201 1.4010 1.4788 1.2392 1.2358 1.2112 1.1904 1.0694 1.0502 1.0609 1.0855 1.0636 1.0705 1.0441 1.0688 1.0884 1.0662 1.0634 1.0562 1.0572 8.5688 1.0813 1.0804 1.0632 1.0630 1.0498 1.0532 1.0642 1.0637 1.0375 1.0370 1.0372 1.0973 1.0973 1.0984 1.0967 1.0985 1.0994 1.0991 1.0984 1.0964 1.0973 1.0971 1.0998 1.1014 0.0015 0.0032 0.0046 0.0084 0.0172 0.0193 0.0169 0.0219 0.0433 0.0373 0.0663 0.0436 0.0951 0.1726 0.1305 0.1234 0.1329 0.1378 0.1981 0.2839 0.2585 0.3020 0.3384 0.3944 0.4574 0.3638 0.5990 0.7919 1.3038 0.4448 0.7968 0.7434 0.6965 1.1615 0.8046 1.5653 0.8881 1.0907 0.8028 0.9860 0.7938 1.0321 1.0488 0.9743 1.4046 1.0678 1.4243 1.4556 1.1004 1.1320 1.5495 1.2758 1.6101 1.5753 2.0317 2.8984 1.3613 1.4010 1.2287 1.2106 1.2128 1.6081 1.4460 1.4490 1.5011 1.4810 1.4965 1.5025 1.6038 1.3884 1.3953 1.3788 1.3711 1.3295 1.3086 1.3305 1.3682 1.3453 1.3633 1.3338 1.3725 1.4077 1.3815 1.3844 1.3842 1.3868 13.4285 5.4900 5.5579 5.5150 5.5328 5.4769 5.4958 5.5624 5.5765 5.4585 5.5118 5.5252 5.9275 5.9315 5.9783 6.0027 6.0884 6.0989 6.1110 6.1259 6.1834 6.1939 6.2097 6.3062 6.3911 1.5848 0.1710 0.1439 2.0634 0.8383 0.8309 0.6286 0.6285 0.3987 2.4364 3.2615 0.0605 1.3705 2.1535 1.7752 0.4026 0.3993 0.9145 1.1386 2.7346 0.8192 2.9197 0.7768 0.6088 3.0003 1.1792 3.5532 1.8758 8.1630 7.2013 3.9085 6.4862 0.1306 4.9336 1.1135 30.3364 26.7796 6.7505 1.0818 7.2045 5.3823 8.4103 88.7548 13.9440 1.4193 9.1075 1.1027 65.8975 51.0875 1.5688 11.9947 14.4293 15.7894 8.1205 8.0551 298.5531 24.3753 1.5221 3.9760 1.9797 0.3700 1.7224 0.0863 1.2649 4.2387 1.3813 1.0885 6.3016 2.9061 60.2624 35.2766 13.8568 15.5961 35.2446 12.4282 14.5312 8.4065 1.2110 11.6119 5.8398 1.5856 6.4497 4.8450 11.5371 16.0889 19.5679 191.0897 7.6594 4.7149 35.2419 1.1236 75.4096 29.4002 33.1401 35.4218 36.2302 4.2879 17.5634 0.7975 75.0613 59.5826 58.6355 16.8543 52.7026 68.0763 49.8428 9.5163 29.5458 38.4338 7.1144 12.8734 8 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 1 1 1 1 0.01 -0.01 0.00 -0.02 -0.02 0.07 0.00 -0.01 -0.02 -0.01 -0.01 0.00 0.00 -0.01 -0.04 0.00 0.00 -0.01 0.01 -0.01 0.01 0.02 -0.01 -0.04 0.00 -0.01 0.00 -0.03 -0.01 0.00 -0.03 0.01 0.04 -0.01 -0.01 -0.04 -0.01 0.03 0.09 0.01 0.00 0.02 0.07 0.07 -0.06 0.01 -0.03 -0.02 -0.02 0.00 -0.05 0.01 0.00 -0.07 0.03 -0.01 0.01 0.02 -0.01 0.01 0.00 -0.02 0.03 0.01 -0.01 -0.05 0.04 -0.02 -0.04 0.02 -0.01 0.01 -0.02 -0.01 0.00 -0.01 -0.03 -0.01 -0.04 0.01 0.02 -0.06 -0.03 -0.01 -0.07 0.00 0.03 -0.03 0.01 0.04 -0.03 0.01 -0.06 -0.01 -0.01 -0.05 0.01 -0.03 -0.06 -0.04 0.03 0.12 0.02 0.05 0.09 -0.01 0.04 0.10 0.59 0.25 0.02 -0.13 0.21 -0.54 -0.15 -0.18 0.25 -0.03 -0.02 0.04 0.01 -0.01 -0.06 0.00 0.01 0.06 0.00 0.01 0.03 0.01 0.02 0.06 -0.02 0.02 0.05 0.00 -0.01 -0.02 -0.01 0.00 0.01 0.01 0.00 -0.04 0.05 0.04 0.02 0.05 -0.01 -0.05 -0.02 0.03 0.17 0.01 -0.07 -0.17 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