Gaussian 09 GINC-KIMIK2062 CBGUSER 000095398 EM64L-G09RevD.01 20-Jun-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 156.09449999999998 0 1 AuxInfo=1/0/N:9,12,10,6,11,5,7,4,8,2,3,1/CRV:7.3,9.3,10.1,11.1/rA:28OO1O1CCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s1s3s4;s6;s7;s1;s11;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14404.inp" -scrdir="/scratch/" chk=000095398.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000095398 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 9 9 9 10 10 10 11 11 11 12 12 12 8 11 7 8 5 7 8 13 6 14 15 9 16 17 10 18 19 20 21 22 23 12 24 25 26 27 28 1.3656 1.431 1.2307 1.2243 1.5374 1.5288 1.5187 1.0976 1.5317 1.0971 1.098 1.5208 1.0946 1.0963 1.5077 1.0947 1.0946 1.0946 1.0925 1.0937 1.0928 1.5138 1.0957 1.0958 1.0934 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 5 7 7 8 4 4 4 6 6 14 5 5 5 9 9 16 2 2 4 1 1 3 6 6 6 18 18 19 7 7 7 21 21 22 1 1 1 12 12 24 11 11 11 26 26 27 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 11 7 8 13 8 13 13 6 14 15 14 15 15 9 16 17 16 17 17 4 10 10 3 4 4 18 19 20 19 20 20 21 22 23 22 23 23 12 24 25 24 25 25 26 27 28 27 28 28 115.5235 111.765 109.4839 109.1323 111.5023 107.2282 107.5923 112.329 110.367 109.7111 108.5536 109.4308 106.2585 111.4021 111.2156 109.5942 108.2173 109.1876 107.1055 122.5637 120.8963 116.5002 125.8069 109.7013 124.4918 111.0145 110.9937 110.2628 108.3229 108.0555 108.0848 109.765 109.6618 109.5536 108.8985 110.2484 108.6932 109.0123 109.4708 109.4589 109.747 109.738 109.3996 110.968 110.5935 110.6 108.857 108.8429 106.865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 8 8 8 7 7 7 8 8 8 13 13 13 5 5 8 8 13 13 5 5 7 7 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 2 2 2 4 4 4 1 1 1 24 24 24 25 25 25 1 1 1 1 1 4 4 4 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 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 3 4 12 24 25 6 14 15 6 14 15 6 14 15 2 10 2 10 2 10 1 3 1 3 1 3 9 16 17 9 16 17 9 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 26 27 28 26 27 28 26 27 28 0.0023 -179.8752 179.9953 -59.948 59.9565 59.1079 -179.6001 -62.8414 -176.8426 -55.5507 61.2081 -59.321 61.971 178.7297 32.6404 -149.6369 -90.2683 87.4544 152.1978 -30.0795 58.7604 -121.119 -177.0364 3.0842 -59.7226 120.3981 -178.3885 -57.5691 60.6662 59.2864 -179.8941 -61.6589 -56.2799 64.5395 -177.2252 -59.7738 60.7655 -179.4925 177.6661 -61.7946 57.9473 61.4092 -178.0515 -58.3096 117.3428 -2.2523 -121.4666 -60.4206 179.9843 60.7701 -179.9725 -59.0585 59.1269 60.1413 -178.9447 -60.7592 -60.1063 60.8077 178.9932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 168 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5115 LenP2D= 17165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.50D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00158 0.00305 0.00341 0.00489 0.00523 0.00584 0.00704 0.02147 0.02983 0.03658 0.03823 0.04085 0.04411 0.04887 0.04926 0.05395 0.05495 0.05557 0.05617 0.05654 0.05726 0.05818 0.06772 0.07079 0.07527 0.08242 0.08277 0.11027 0.12062 0.12214 0.13575 0.15716 0.15965 0.15999 0.16010 0.16019 0.16033 0.16114 0.16170 0.16351 0.17734 0.19796 0.21701 0.22136 0.22506 0.24072 0.25188 0.25830 0.26350 0.27274 0.28620 0.29790 0.30621 0.30915 0.31445 0.32122 0.33765 0.33957 0.34001 0.34109 0.34139 0.34151 0.34172 0.34242 0.34275 0.34290 0.34324 0.34376 0.34459 0.34525 0.34593 0.36351 0.37479 0.39200 0.51516 0.88723 0.92211 RFO step: Lambda=-1.72272830D-08. 1 2 0.00070820 0.00000041 0.00000025 0.00000001 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 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 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 2.63871 2.83343 2.37403 2.36787 2.94384 2.92971 2.88771 2.09696 2.92135 2.09277 2.08951 2.91679 2.08825 2.09687 2.87411 2.09155 2.08983 2.08873 2.09178 2.08075 2.08833 2.88120 2.08809 2.08805 2.08863 2.08495 2.08503 2.02582 1.96901 1.92312 1.89389 1.93054 1.87871 1.86469 1.96780 1.90254 1.89526 1.90309 1.91083 1.88245 1.95349 1.90508 1.90645 1.91130 1.91263 1.87312 2.11666 2.12539 2.04113 2.14917 1.92725 2.20612 1.94282 1.93406 1.94165 1.88095 1.88153 1.88018 1.89342 1.92137 1.95353 1.89529 1.87421 1.92430 1.86317 1.88795 1.88778 1.96704 1.96759 1.88728 1.91514 1.93701 1.93744 1.89044 1.89053 1.89200 0.03638 -3.06903 3.13057 -1.03144 1.00883 1.32094 -2.84630 -0.79972 -2.79515 -0.67921 1.36737 -0.75918 1.35676 -2.87984 -0.05404 3.09176 -2.21705 0.92875 2.03487 -1.10253 1.50541 -1.59855 -2.58864 0.59059 -0.54869 2.63054 -3.13732 -1.01862 1.02453 1.03023 -3.13425 -1.09111 -1.02551 1.09319 3.13634 -1.03258 1.06045 -3.13145 3.13549 -1.05467 1.03661 1.08520 -3.10497 -1.01368 1.73900 -0.33267 -2.47935 -1.40682 2.80470 0.65802 -3.13858 -1.04986 1.05551 1.07434 -3.12014 -1.01476 -1.06820 1.02051 3.12589 0.00001 -0.00003 0.00004 0.00001 0.00002 -0.00004 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 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 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00003 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 0.00000 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 -0.00001 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 0.00001 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 0.00004 -0.00010 0.00003 0.00000 0.00011 -0.00024 -0.00003 0.00003 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00009 0.00001 0.00001 0.00001 0.00003 -0.00001 0.00002 0.00003 0.00001 0.00003 0.00001 0.00000 0.00001 0.00002 0.00006 -0.00002 -0.00002 -0.00002 0.00004 -0.00004 0.00007 -0.00008 -0.00003 -0.00002 0.00009 -0.00004 -0.00005 0.00004 -0.00004 0.00001 0.00002 0.00002 0.00005 -0.00005 0.00000 0.00004 0.00009 -0.00013 0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00005 0.00010 -0.00007 0.00006 0.00000 0.00010 -0.00003 0.00002 -0.00006 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00011 -0.00013 0.00158 0.00166 0.00166 -0.00005 -0.00009 -0.00019 -0.00005 -0.00008 -0.00019 -0.00012 -0.00016 -0.00026 -0.00027 -0.00018 -0.00028 -0.00019 -0.00024 -0.00015 -0.00068 -0.00070 -0.00063 -0.00065 -0.00062 -0.00064 0.00053 0.00054 0.00056 0.00059 0.00061 0.00063 0.00060 0.00061 0.00063 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00006 -0.00007 -0.00007 -0.00010 -0.00019 -0.00029 -0.00033 -0.00028 -0.00038 -0.00042 0.00023 0.00023 0.00023 0.00010 0.00010 0.00010 0.00016 0.00016 0.00016 -0.00003 -0.00001 0.00003 0.00002 -0.00002 0.00004 -0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00005 0.00006 -0.00005 0.00009 -0.00005 0.00000 -0.00006 0.00001 0.00001 0.00003 0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00000 0.00000 -0.00006 0.00006 -0.00005 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00004 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00030 0.00032 0.00033 0.00009 0.00009 0.00013 0.00021 0.00022 0.00025 0.00022 0.00022 0.00026 -0.00002 0.00003 -0.00012 -0.00008 -0.00015 -0.00010 -0.00041 -0.00046 -0.00037 -0.00042 -0.00038 -0.00043 0.00022 0.00018 0.00018 0.00022 0.00018 0.00019 0.00018 0.00014 0.00014 0.00015 0.00015 0.00016 0.00018 0.00019 0.00019 0.00019 0.00019 0.00020 0.00037 0.00032 0.00037 0.00032 0.00027 0.00032 0.00013 0.00012 0.00013 0.00010 0.00009 0.00009 0.00011 0.00010 0.00010 0.00001 -0.00011 0.00006 0.00001 0.00010 -0.00021 -0.00005 0.00006 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00006 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 0.00001 0.00003 0.00001 0.00001 0.00001 0.00004 0.00001 0.00004 -0.00007 0.00007 -0.00001 -0.00004 0.00001 -0.00006 -0.00002 0.00001 0.00009 -0.00002 -0.00004 0.00003 -0.00003 -0.00002 0.00004 0.00002 0.00004 -0.00011 0.00006 -0.00001 0.00013 -0.00012 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00007 0.00014 -0.00008 0.00004 0.00001 0.00012 -0.00004 0.00003 -0.00008 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00011 -0.00017 0.00188 0.00198 0.00199 0.00004 0.00001 -0.00006 0.00017 0.00014 0.00007 0.00010 0.00007 0.00000 -0.00029 -0.00015 -0.00040 -0.00026 -0.00038 -0.00025 -0.00109 -0.00116 -0.00100 -0.00107 -0.00100 -0.00107 0.00075 0.00072 0.00074 0.00082 0.00079 0.00081 0.00078 0.00076 0.00078 0.00015 0.00015 0.00014 0.00015 0.00015 0.00014 0.00011 0.00012 0.00010 0.00018 0.00002 0.00004 0.00004 -0.00012 -0.00009 0.00036 0.00035 0.00035 0.00019 0.00019 0.00018 0.00027 0.00027 0.00026 2.63872 2.83332 2.37410 2.36788 2.94394 2.92950 2.88767 2.09702 2.92134 2.09277 2.08952 2.91678 2.08827 2.09689 2.87417 2.09157 2.08984 2.08874 2.09179 2.08076 2.08835 2.88123 2.08809 2.08807 2.08863 2.08496 2.08504 2.02586 1.96902 1.92316 1.89381 1.93061 1.87869 1.86465 1.96781 1.90248 1.89523 1.90309 1.91092 1.88243 1.95344 1.90511 1.90643 1.91128 1.91268 1.87313 2.11670 2.12528 2.04119 2.14916 1.92739 2.20600 1.94285 1.93404 1.94164 1.88095 1.88153 1.88019 1.89342 1.92133 1.95347 1.89544 1.87413 1.92434 1.86317 1.88807 1.88774 1.96707 1.96751 1.88725 1.91511 1.93700 1.93744 1.89045 1.89055 1.89201 0.03627 -3.06920 3.13245 -1.02945 1.01082 1.32098 -2.84629 -0.79978 -2.79498 -0.67907 1.36744 -0.75908 1.35683 -2.87984 -0.05432 3.09160 -2.21745 0.92848 2.03448 -1.10277 1.50431 -1.59971 -2.58965 0.58952 -0.54970 2.62947 -3.13658 -1.01789 1.02527 1.03104 -3.13346 -1.09030 -1.02473 1.09395 3.13711 -1.03243 1.06060 -3.13131 3.13564 -1.05452 1.03675 1.08531 -3.10485 -1.01358 1.73917 -0.33265 -2.47931 -1.40678 2.80458 0.65793 -3.13821 -1.04951 1.05586 1.07453 -3.11995 -1.01458 -1.06793 1.02078 3.12615 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000008 0.002738 0.000708 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.974733e-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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 9 9 9 10 10 10 11 11 11 12 12 12 8 11 7 8 5 7 8 13 6 14 15 9 16 17 10 18 19 20 21 22 23 12 24 25 26 27 28 1.3963 1.4994 1.2563 1.253 1.5578 1.5503 1.5281 1.1097 1.5459 1.1074 1.1057 1.5435 1.1051 1.1096 1.5209 1.1068 1.1059 1.1053 1.1069 1.1011 1.1051 1.5247 1.105 1.1049 1.1053 1.1033 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 5 7 7 8 4 4 4 6 6 14 5 5 5 9 9 16 2 2 4 1 1 3 6 6 6 18 18 19 7 7 7 21 21 22 1 1 1 12 12 24 11 11 11 26 26 27 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 11 7 8 13 8 13 13 6 14 15 14 15 15 9 16 17 16 17 17 4 10 10 3 4 4 18 19 20 19 20 20 21 22 23 22 23 23 12 24 25 24 25 25 26 27 28 27 28 28 116.0708 112.8158 110.1866 108.5117 110.6117 107.6419 106.8387 112.7465 109.0077 108.5902 109.0388 109.4826 107.8564 111.9265 109.1531 109.2318 109.5094 109.5859 107.3217 121.2756 121.7761 116.9479 123.1384 110.4235 126.4015 111.3152 110.8136 111.2483 107.7705 107.804 107.7266 108.4849 110.0861 111.9292 108.5923 107.3842 110.2543 106.7516 108.1714 108.1617 112.7032 112.7346 108.1333 109.7292 110.9825 111.0073 108.3142 108.3195 108.4037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 8 8 8 7 7 7 8 8 8 13 13 13 5 5 8 8 13 13 5 5 7 7 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 2 2 2 4 4 4 1 1 1 24 24 24 25 25 1 1 1 1 1 4 4 4 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 7 7 7 7 7 7 11 11 11 11 11 11 11 11 8 8 11 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 3 4 12 24 25 6 14 15 6 14 15 6 14 15 2 10 2 10 2 10 1 3 1 3 1 3 9 16 17 9 16 17 9 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 26 27 28 26 27 28 26 27 2.0845 -175.8425 179.3682 -59.0971 57.8015 75.6844 -163.0809 -45.8207 -160.1504 -38.9157 78.3445 -43.4978 77.7369 -165.0029 -3.0961 177.1445 -127.0274 53.2132 116.5893 -63.1702 86.2534 -91.59 -148.3183 33.8384 -31.4378 150.7189 -179.7554 -58.3624 58.7012 59.0276 -179.5793 -62.5158 -58.7577 62.6354 179.6989 -59.1623 60.7592 -179.419 179.6503 -60.4282 59.3936 62.1771 -177.9014 -58.0796 99.6371 -19.0608 -142.0563 -80.6047 160.6973 37.7018 -179.8271 -60.1528 60.4763 61.5551 -178.7706 -58.1415 -61.2033 58.4711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09449999999998 AuxInfo=1/0/N:9,12,10,6,11,5,7,4,8,2,3,1/CRV:7.3,9.3,10.1,11.1/rA:28OO1O1CCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s1s3s4;s6;s7;s1;s11;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.473512 0.000000 2.306517 3.338331 0.000000 2.360004 2.424323 2.431344 0.000000 2.833742 2.871405 3.472062 1.537367 0.000000 4.235406 3.210976 4.812939 2.549275 1.531682 0.000000 3.711790 1.230718 2.803796 1.528808 2.538458 3.028727 0.000000 1.365565 3.261473 1.224321 1.518731 2.495513 3.873425 2.519105 0.000000 5.169077 4.342003 5.952605 3.896894 2.521719 1.520836 4.418387 5.016674 0.000000 4.510803 2.386099 3.446214 2.582136 3.855573 4.147789 1.507709 3.354950 5.625549 0.000000 1.430956 5.564930 2.714880 3.691238 4.161787 5.616738 4.882752 2.365659 6.441957 5.579418 0.000000 2.398064 6.822137 4.204410 4.741872 4.931507 6.268055 6.105393 3.661587 6.890393 6.811566 1.513833 0.000000 2.594423 3.229616 3.106802 1.097588 2.162010 2.780110 2.129772 2.125767 4.196011 2.618287 3.947543 4.808007 0.000000 2.477394 3.932863 3.822669 2.177380 1.097053 2.149165 3.489205 2.706649 2.741364 4.692474 3.732929 4.202221 2.514787 0.000000 3.210946 2.708365 3.441192 2.169755 1.098020 2.161174 2.805023 2.742537 2.731527 4.283433 4.331066 5.197553 3.070557 1.756039 0.000000 4.862909 2.608849 4.954786 2.795819 2.181171 1.094561 2.674277 4.211735 2.133499 3.710491 6.234830 7.060673 3.117587 3.070726 2.542258 0.000000 4.382713 3.874553 5.207851 2.795945 2.161979 1.096295 3.396673 4.167641 2.147266 4.199242 5.800369 6.324714 2.577212 2.486733 3.066556 1.762333 0.000000 5.011131 5.123765 6.187817 4.219146 2.779056 2.169208 5.048237 5.151930 1.094732 6.252849 6.199499 6.414145 4.419171 2.545189 3.076526 3.055523 2.504690 0.000000 5.426675 4.230997 5.960036 4.207212 2.786579 2.168884 4.578090 5.174237 1.094647 5.920863 6.597651 7.134818 4.745838 3.116076 2.543009 2.491370 3.065871 1.774864 0.000000 6.145971 4.932305 6.879998 4.701745 3.473104 2.159641 5.042573 5.950189 1.094567 6.099624 7.459243 7.883914 4.869791 3.740226 3.742292 2.455446 2.473459 1.771802 1.772063 0.000000 4.251321 3.076587 2.995317 2.844339 4.315272 4.891711 2.140266 3.124431 6.376885 1.092490 5.112460 6.392217 2.831790 5.008377 4.727025 4.612264 4.913933 6.890218 6.662763 6.951307 0.000000 5.493366 2.508125 4.152417 3.506203 4.626907 4.767134 2.139850 4.255332 6.166345 1.093680 6.511738 7.806196 3.663802 5.563185 4.898959 4.112425 4.912090 6.917445 6.358612 6.546073 1.778670 0.000000 4.793909 3.096496 4.203930 2.843863 4.002590 4.011837 2.137834 3.850248 5.511327 1.092817 5.966758 7.038476 2.478654 4.749677 4.651618 3.630487 3.790628 6.100704 5.990718 5.855874 1.792812 1.776656 0.000000 2.072075 5.828990 2.688977 4.036644 4.832203 6.245033 5.048611 2.645179 7.230229 5.469942 1.095719 2.147825 4.173771 4.543300 5.063537 6.760771 6.350822 7.067183 7.426012 8.209182 4.812366 6.379636 5.879911 0.000000 2.071982 5.534955 2.688984 4.035133 4.347328 5.869197 5.073348 2.645092 6.575387 5.925028 1.095790 2.147765 4.542714 4.008761 4.235124 6.424675 6.239904 6.379254 6.548631 7.639447 5.496433 6.753282 6.461801 1.788568 0.000000 3.355364 7.686423 4.833134 5.715047 5.947968 7.322957 7.006226 4.504769 7.915226 7.668139 2.161471 1.093434 5.818997 5.244516 6.121211 8.092865 7.411353 7.424926 8.098564 8.926019 7.155251 8.632137 7.955886 2.496930 2.496609 0.000000 2.654958 6.868107 4.630965 4.834051 4.673687 5.946221 6.262400 3.948035 6.342356 7.153410 2.157935 1.094958 4.977924 3.805070 4.872189 6.823841 6.064879 5.755797 6.547224 7.342201 6.885257 8.138437 7.354010 3.062198 2.496333 1.780017 0.000000 2.655627 7.103894 4.631308 4.835984 5.121316 6.312285 6.243342 3.948622 7.009042 6.788217 2.158081 1.095042 4.650197 4.356684 5.596477 7.136791 6.177907 6.498904 7.411755 7.924652 6.362274 7.836941 6.857727 2.496258 3.062318 1.779929 1.758911 0.000000 1.0658142 0.5759246 0.4123191 -9.95783 -9.92261 -9.89644 -9.89476 -9.89346 -9.88610 -9.87539 -1.03959 -0.97029 -0.95852 -0.75641 -0.71617 -0.69700 -0.66729 -0.60716 -0.58489 -0.53319 -0.52357 -0.48016 -0.46301 -0.45112 -0.43628 -0.41367 -0.40700 -0.40226 -0.38931 -0.37748 -0.36552 -0.36380 -0.36121 -0.34843 -0.33422 -0.32672 -0.32219 -0.31687 -0.30483 -0.29591 -0.29285 -0.28192 -0.26638 -0.23405 -0.20191 -0.06382 -0.04627 0.06511 0.08048 0.08608 0.09334 0.10667 0.11630 0.12154 0.13502 0.13672 0.14869 0.15591 0.15981 0.16425 0.16969 0.17252 0.17717 0.18348 0.18682 0.19108 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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 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 -18.81550 -18.76788 -18.75740 -10.03599 -9.99042 -9.95783 -9.92261 -9.89644 -9.89476 -9.89346 -9.88610 -9.87539 -1.03959 -0.97029 -0.95852 -0.75641 -0.71617 -0.69700 -0.66729 -0.60716 -0.58489 -0.53319 -0.52357 -0.48016 -0.46301 -0.45112 -0.43628 -0.41367 -0.40700 -0.40226 -0.38931 -0.37748 -0.36552 -0.36380 -0.36121 -0.34843 -0.33422 -0.32672 -0.32219 -0.31687 -0.30483 -0.29591 -0.29285 -0.28192 -0.26638 -0.23405 -0.20191 -0.06382 -0.04627 0.06511 0.08048 0.08608 0.09334 0.10667 0.11630 0.12154 0.13502 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13231 0.85932 0.94811 0.88069 1.01434 1.19928 1.24313 0.14529 0.37252 0.43651 1.13251 0.85916 0.97777 0.85065 1.06557 1.24525 1.07283 0.31744 0.41090 0.24560 1.13249 0.85919 0.97584 0.84042 1.30340 1.06524 1.02906 0.41847 0.25867 0.31520 1.17422 0.81392 0.72553 0.62302 0.85705 0.89436 0.92632 0.06570 0.04017 0.13755 1.17426 0.81420 0.72554 0.62745 0.89934 0.85297 0.92271 0.11318 0.10200 0.17634 1.17424 0.81426 0.72506 0.59779 0.88510 0.89175 0.90429 0.13116 0.08900 0.15584 1.17464 0.81384 0.79444 0.34110 0.77387 0.85502 0.82565 0.10623 0.06594 0.04787 1.17455 0.81385 0.80343 0.22115 0.88474 0.81110 0.77492 0.07027 0.10458 0.14829 1.17421 0.81434 0.72620 0.67623 0.92149 0.88446 0.91850 0.21699 0.15152 0.21912 1.17416 0.81424 0.73045 0.70034 0.94353 0.90279 0.91341 0.23825 0.17395 0.19965 1.17432 0.81425 0.74923 0.57404 0.71307 0.95342 0.95715 0.01405 0.11369 0.16388 1.17418 0.81434 0.72675 0.67283 0.91151 0.89660 0.93040 0.18083 0.16202 0.21344 0.51297 0.24638 0.51509 0.25357 0.51367 0.25665 0.51935 0.24382 0.51977 0.28928 0.51564 0.27700 0.51468 0.26376 0.51570 0.26458 0.50739 0.23544 0.50865 0.23390 0.50994 0.26047 0.51790 0.25762 0.51758 0.25463 0.51161 0.27015 0.51253 0.25800 0.51263 0.25892 2.2519 1.8207 3.0984 4.2410 -67.5385 -75.6136 -74.6402 0.9024 -5.0087 -6.7593 5.0589 -3.0162 -2.0427 0.9024 -5.0087 -6.7593 52.1456 -21.2045 -4.8994 -4.6656 3.2105 7.1007 3.2649 -2.2059 7.8577 2.4763 -2110.3938 -1217.8185 -240.5075 7.0518 -27.8954 41.0455 7.1842 2.8618 14.9728 -585.1560 -426.0968 -254.4078 -14.3836 -2.3900 -0.0553 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:9,12,10,6,11,5,7,4,8,2,3,1/CRV:7.3,9.3,10.1,11.1/rA:28OO1O1CCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s1s3s4;s6;s7;s1;s11;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.754523 0.000000 2.330832 3.797230 0.000000 2.402931 2.450319 2.485513 0.000000 3.180822 2.830684 3.335985 1.557815 0.000000 4.358125 3.196845 4.797709 2.584366 1.545910 0.000000 3.689070 1.256285 2.937654 1.550334 2.589084 3.265989 0.000000 1.396343 3.543798 1.253023 1.528111 2.530779 3.890239 2.531136 0.000000 5.461485 4.333462 5.863919 3.956237 2.560128 1.543500 4.636145 5.067627 0.000000 4.068831 2.429770 3.223319 2.617984 3.984358 4.664647 1.520913 3.045658 6.104134 0.000000 1.499388 5.999893 2.756729 3.796387 4.476987 5.755186 4.938528 2.457271 6.721770 5.112430 0.000000 2.427047 7.180841 4.245398 4.811697 5.368235 6.425817 6.094368 3.725865 7.308456 6.264572 1.524665 0.000000 2.435057 3.119820 3.276913 1.109663 2.180785 2.693088 2.162788 2.132811 4.166009 2.880516 3.919649 4.645242 0.000000 2.839675 3.898968 3.454169 2.185634 1.107445 2.175595 3.514296 2.607399 2.787700 4.774403 3.970346 4.698909 2.625291 0.000000 3.839174 2.598709 3.324532 2.178914 1.105719 2.180059 2.713043 2.913784 2.791758 4.163911 4.963933 6.029729 3.074984 1.788856 0.000000 4.958003 2.571810 5.077627 2.807938 2.175308 1.105056 2.930276 4.277126 2.177794 4.288974 6.397909 7.179096 2.941941 3.085912 2.522270 0.000000 4.232434 3.879202 5.161374 2.813659 2.179711 1.109617 3.682803 4.073898 2.182177 4.881114 5.661944 6.105646 2.470566 2.519176 3.093179 1.783973 0.000000 5.309658 5.118190 5.965144 4.278779 2.823078 2.202128 5.239493 5.143115 1.106802 6.678544 6.433209 6.869807 4.453230 2.595563 3.149552 3.107196 2.553812 0.000000 5.911266 4.209582 5.902899 4.275958 2.827664 2.195093 4.737152 5.312560 1.105889 6.253246 7.100103 7.848680 4.726946 3.162846 2.606189 2.531027 3.106469 1.787497 0.000000 6.345229 4.952995 6.857368 4.777144 3.525560 2.200154 5.335517 6.003452 1.105310 6.750845 7.655801 8.147118 4.820656 3.800055 3.810132 2.530630 2.525733 1.787410 1.785791 0.000000 4.016753 3.006052 2.684737 3.027562 4.378002 5.331674 2.146160 2.924602 6.697050 1.106924 4.784471 6.071943 3.492253 5.041815 4.410284 5.073043 5.627385 7.180635 6.753570 7.455430 0.000000 5.161052 2.584384 4.216638 3.527814 4.740466 5.204133 2.162367 4.117211 6.602682 1.101087 6.209184 7.351907 3.747630 5.641578 4.819915 4.614000 5.463580 7.305304 6.685041 7.141691 1.793006 0.000000 3.788252 3.263934 3.545355 2.769210 4.271002 4.863090 2.188560 3.112945 6.380920 1.105094 4.833813 5.791919 2.620366 4.929000 4.700769 4.597157 4.828273 6.873644 6.706095 6.975289 1.782548 1.810004 0.000000 2.121905 6.120663 2.693212 4.138885 5.085045 6.395306 4.999890 2.713458 7.484033 4.859553 1.104967 2.201364 4.286538 4.765938 5.490402 6.897358 6.334895 7.308868 7.810307 8.416105 4.365929 5.916665 4.559224 0.000000 2.121764 6.135920 2.700924 4.088114 4.482998 5.875955 5.218572 2.703928 6.657581 5.570415 1.104947 2.201736 4.451071 3.875291 4.772229 6.569053 5.949383 6.298975 6.902374 7.664849 5.149423 6.653019 5.489372 1.789369 0.000000 3.399968 8.110412 4.888805 5.801024 6.343673 7.465662 7.025302 4.588016 8.290937 7.114296 2.164234 1.105253 5.705982 5.638351 6.919327 8.227646 7.184837 7.801013 8.782023 9.157117 6.798844 8.198092 6.662757 2.552112 2.550324 0.000000 2.679892 7.298514 4.670076 4.877631 5.132427 6.065466 6.307652 4.000680 6.770787 6.710628 2.178670 1.103307 4.684984 4.306444 5.843553 6.935267 5.703258 6.204512 7.363665 7.574379 6.633150 7.796458 6.280598 3.115229 2.551292 1.790315 0.000000 2.682986 7.288627 4.666528 4.923646 5.669327 6.574017 6.130899 4.009379 7.588882 6.135837 2.179014 1.103349 4.533195 5.126008 6.446212 7.251110 6.109047 7.231462 8.224326 8.338078 6.046714 7.180848 5.489094 2.549215 3.115776 1.790410 1.789780 0.000000 1.0486654 0.5435747 0.3957062 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5090 LenP2D= 17013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.73D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -577.115155630600 -577.234133029080 -0.118977398480 -577.330493361091 -0.096360332011 -576.738094503504 0.592398857587 -577.436754905171 -0.698660401667 -577.475077413029 -0.038322507859 -577.485496819545 -0.010419406515 -577.485815395230 -0.000318575686 -577.485839987600 -0.000024592370 -577.485842613560 -0.000002625960 -577.485764694927 0.000077918634 -577.485764866790 -0.000000171863 -577.485764837115 0.000000029675 -577.485764876064 -0.000000038948 -577.485764879112 -0.000000003049 -577.485764879230 -0.000000000118 -577.485764879244 -0.000000000013 -577.485764879254 -0.000000000010 -577.485764879 18 5.754369018850e+02 -2.824801643390e+03 9.339611829377e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 402653184 MDV= 334952437 LenX= 334952437 LenY= 334928892 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.85977639e-01 7.16305398e-01 1.21901685e+00 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 8 8 8 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 -0.009561924 0.013726794 0.011356063 -0.019812206 0.006210019 -0.032279537 0.016290145 -0.032014224 -0.022033718 -0.001898751 0.008261155 0.001954002 -0.005266318 0.005211899 -0.000081969 0.000618895 -0.000420610 -0.001545582 0.017667128 -0.011959360 0.017060753 -0.030433037 0.011690834 0.017662132 -0.002781759 0.003906595 0.000945389 -0.005424068 -0.000191261 -0.002113679 0.031547973 -0.000721988 -0.007799518 -0.004990495 0.006388458 0.005022105 0.002410901 0.002624280 0.007152041 0.005382842 0.001230901 0.002723659 -0.001846398 -0.002736720 -0.005584124 -0.003401343 -0.006484115 -0.001539405 0.000876015 -0.000275557 0.008823048 0.004639167 0.006155693 0.000555882 -0.000664639 0.000216576 -0.006936462 -0.006208135 0.004182821 0.001283082 0.007671844 -0.003173494 0.004088115 -0.003002393 -0.003561375 -0.001897593 0.000950168 0.000833722 0.009962531 0.000762071 -0.008059188 -0.000975939 -0.000461753 -0.004708389 -0.006384199 0.005826843 -0.001645145 -0.002268652 -0.000512583 0.005605708 -0.003549529 0.001621810 -0.000294027 0.006401104 0.032279537 0.009779280 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -577.497042612592 -577.497062290816 -0.000019678224 -577.497062255795 0.000000035021 -577.497062350781 -0.000000094986 -577.497062389464 -0.000000038683 -577.497062394062 -0.000000004599 -577.497062394216 -0.000000000154 -577.497062394231 -0.000000000015 -577.497062394224 0.000000000007 -577.497062394 9 5.746756957972e+02 -2.799352427386e+03 9.217854166421e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 402653184 MDV= 334952437 LenX= 334952437 LenY= 334928892 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= 11628 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 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 -18.813173 -18.768893 -18.762786 -10.037090 -9.998833 -9.963839 -9.931280 -9.902805 -9.900492 -9.900382 -9.889471 -9.879277 -1.014536 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1.027152 1.048708 1.057289 1.061551 1.074144 1.086035 1.098080 1.104145 1.127252 1.137603 1.142071 1.214319 1.222762 1.258778 1.280474 1.340641 1.476133 1.648625 1.692668 1.752194 22.374429 22.478573 22.493762 22.551306 22.607158 22.615020 22.619544 22.665500 22.679059 41.505207 41.526299 41.553593 29.115582 29.116796 29.116866 15.956344 15.957163 15.959731 15.954981 15.956564 15.957728 15.954451 15.958560 15.957652 2.483453 2.644173 2.816522 1.495586 1.498301 1.442274 1.438081 1.529656 1.518279 1.422019 1.543288 1.736224 1.389255 1.159319 1.228726 1.732000 1.553142 1.060097 1.222880 1.654494 1.256362 1.393699 1.253498 1.496680 1.207093 1.306137 1.286716 1.728213 1.961082 1.465224 1.351511 1.148134 2.230034 2.397935 2.325340 2.093534 2.283576 2.126416 1.215050 1.097670 1.217363 1.134890 1.182102 1.172271 1.130670 1.336325 1.154156 1.155178 1.048534 1.111938 1.058717 1.378850 1.318497 1.150633 1.236086 1.033637 1.812695 1.423535 1.339087 1.405316 1.383349 1.545413 1.633834 1.361450 1.425340 1.445752 1.385289 1.302769 1.522118 1.598118 1.705043 1.615740 1.580832 1.704569 1.513345 2.106140 2.229692 1.973855 1.901303 2.104867 2.279741 2.211202 2.436414 2.558817 2.193767 2.080237 2.893754 2.031224 2.452272 1.844428 2.224502 2.227631 2.319107 2.604327 2.523715 2.468427 2.577100 2.760019 2.806388 2.964058 2.732818 3.004187 3.064857 2.995851 2.982890 2.823397 2.992642 2.983722 2.798685 2.609336 2.530386 2.623579 2.639123 2.597802 2.663498 2.629264 2.686691 2.708925 2.691244 2.568615 2.775427 2.655319 2.686091 2.859198 3.076178 5.113400 5.101469 5.348549 57.408988 57.406395 57.404818 57.412148 57.389097 57.393330 57.388354 57.387222 57.376618 105.849036 105.845512 105.839812 5.746756957972D+02 PT2752S 2017-06-20T20:25:16.000+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 O O O 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 -0.231495 -0.177669 -0.197965 -0.257841 -0.407990 -0.368481 0.201395 0.193123 -0.703048 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0.59360 0.62011 0.63768 0.67509 0.72291 0.74891 0.76064 0.78751 0.83396 0.84473 0.86017 0.86817 0.88461 0.90947 0.93426 0.95387 0.96007 1.01182 1.02438 1.02715 1.04871 1.05729 1.06155 1.07414 1.08604 1.09808 1.10414 1.12725 1.13760 1.14207 1.21432 1.22276 1.25878 1.28047 1.34064 1.47613 1.64863 1.69267 1.75219 22.37443 22.47857 22.49376 22.55131 22.60716 22.61502 22.61954 22.66550 22.67906 41.50521 41.52630 41.55359 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 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 -18.81317 -18.76889 -18.76279 -10.03709 -9.99883 -9.96384 -9.93128 -9.90281 -9.90049 -9.90038 -9.88947 -9.87928 -1.01454 -0.95959 -0.93727 -0.74851 -0.70926 -0.69321 -0.66276 -0.60210 -0.57886 -0.52978 -0.52071 -0.47393 -0.45778 -0.44308 -0.43278 -0.40821 -0.40598 -0.39549 -0.38385 -0.37440 -0.36209 -0.36048 -0.35837 -0.34775 -0.33498 -0.32579 -0.31742 -0.31698 -0.30997 -0.29312 -0.28930 -0.28105 -0.26428 -0.23370 -0.20675 -0.07321 -0.05396 0.04448 0.06980 0.08615 0.09472 0.10203 0.10720 0.12297 0.12821 0.13604 0.14127 0.15023 0.15328 0.15546 0.15727 0.16971 0.17456 0.18086 0.18303 0.18455 0.19119 0.20009 0.20663 0.21518 0.22405 0.23699 0.25029 0.25258 0.26113 0.26282 0.27019 0.27919 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1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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0.72418 0.94199 0.88721 0.91375 0.23151 0.16725 0.19999 1.17444 0.81422 0.75092 0.60066 0.68550 0.95677 0.93123 0.02448 0.14656 0.13862 1.17421 0.81437 0.72611 0.68264 0.90117 0.90834 0.91199 0.17419 0.18708 0.19114 0.50430 0.25089 0.51299 0.28123 0.50923 0.25786 0.51286 0.24473 0.51435 0.30030 0.51094 0.28390 0.51030 0.26934 0.51103 0.27120 0.49861 0.22849 0.50516 0.24336 0.50669 0.26391 0.51290 0.25779 0.51281 0.25611 0.50694 0.27897 0.50860 0.26030 0.50870 0.26132 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 O O O 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 -0.261906 -0.195543 -0.233941 -0.246506 -0.385665 -0.361201 0.204832 0.210064 -0.698960 -0.780380 -0.223405 -0.671256 0.244810 0.205778 0.232901 0.242419 0.185353 0.205154 0.220351 0.217766 0.272898 0.251478 0.229398 0.229310 0.231081 0.214083 0.231102 0.229986 0.00000 1.30079002e+00 4.93136327e-01 9.20261645e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3063 1.2534 2.3391 4.2396 -71.9948 -72.4750 -74.5252 -1.4116 -1.8912 -5.6217 1.0036 0.5233 -1.5269 -1.4116 -1.8912 -5.6217 88.7261 -35.0956 -12.1002 3.2170 6.6056 -0.0134 1.4771 -6.6493 3.1615 -0.4170 -2259.5845 -1236.9379 -265.7544 58.5543 -63.9856 115.9104 36.8022 -37.4913 38.8074 -607.9877 -435.2210 -261.6558 3.0212 -24.8444 36.9271 0 -577.4970624 3.895E-9 1.8E-5 0.7461234,0.3890894,-1.1352128,-1.0495228,-1.4060398,-4.1795766 C01 [X(C9H16O3)] 1.30079 0.4931363 0.9202616 @ 0.000048655 0.000002020 -0.000027242 -0.000038129 -0.000005660 -0.000014378 -0.000010887 -0.000006245 -0.000012973 -0.000007894 -0.000070358 -0.000028111 -0.000024184 0.000021318 -0.000000414 0.000001723 -0.000000754 0.000007736 0.000066448 0.000046666 0.000006008 -0.000012467 0.000031901 0.000034426 -0.000003061 -0.000006364 0.000011573 -0.000014712 -0.000026978 -0.000018076 -0.000041463 0.000003659 0.000019286 0.000006210 0.000006390 0.000003473 0.000002771 -0.000002960 0.000010743 0.000001783 0.000001272 0.000005833 0.000004532 0.000003709 -0.000004475 -0.000004106 -0.000008932 0.000007348 0.000001665 -0.000004790 0.000012778 -0.000002311 0.000004447 0.000012153 -0.000005228 0.000000077 0.000009352 -0.000004667 -0.000001824 0.000018008 0.000017641 0.000001254 -0.000012847 -0.000001289 -0.000002857 -0.000010704 0.000012088 -0.000002321 -0.000008151 0.000006265 -0.000000019 -0.000012507 0.000002258 0.000011172 -0.000008021 0.000001192 0.000004081 -0.000005300 -0.000003902 0.000005489 0.000003217 0.000001067 -0.000003392 0.000001266 156.09449999999998 AuxInfo=1/0/N:9,12,10,6,11,5,7,4,8,2,3,1/CRV:7.3,9.3,10.1,11.1/rA:28OO1O1CCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s1s3s4;s6;s7;s1;s11;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000095398 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:9,12,10,6,11,5,7,4,8,2,3,1/CRV:7.3,9.3,10.1,11.1/rA:28OO1O1CCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s1s3s4;s6;s7;s1;s11;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2132.inp" -scrdir="/scratch/" chk=000095398-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 000095398 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 16 16 16 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 15.9949146 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000213 0.000060 0.110652 0.032629 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.192064e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 725.3942634788 152 352 152 47 47 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 28 28 28 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 0 156.09449999999998 AuxInfo=1/0/N:9,12,10,6,11,5,7,4,8,2,3,1/CRV:7.3,9.3,10.1,11.1/rA:28OO1O1CCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s1s3s4;s6;s7;s1;s11;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.754523 0.000000 2.330832 3.797229 0.000000 2.402931 2.450319 2.485513 0.000000 3.180822 2.830684 3.335984 1.557815 0.000000 4.358126 3.196845 4.797709 2.584366 1.545911 0.000000 3.689069 1.256285 2.937654 1.550334 2.589084 3.265989 0.000000 1.396342 3.543798 1.253023 1.528111 2.530779 3.890239 2.531136 0.000000 5.461485 4.333461 5.863919 3.956237 2.560129 1.543500 4.636145 5.067627 0.000000 4.068831 2.429770 3.223319 2.617984 3.984359 4.664648 1.520913 3.045659 6.104133 0.000000 1.499387 5.999893 2.756730 3.796387 4.476986 5.755186 4.938528 2.457271 6.721770 5.112431 0.000000 2.427047 7.180841 4.245397 4.811696 5.368235 6.425817 6.094368 3.725864 7.308456 6.264572 1.524665 0.000000 2.435057 3.119820 3.276913 1.109663 2.180785 2.693088 2.162788 2.132811 4.166009 2.880517 3.919648 4.645242 0.000000 2.839675 3.898968 3.454169 2.185634 1.107444 2.175595 3.514295 2.607398 2.787700 4.774403 3.970345 4.698909 2.625290 0.000000 3.839174 2.598709 3.324532 2.178914 1.105719 2.180059 2.713043 2.913785 2.791758 4.163911 4.963933 6.029729 3.074984 1.788856 0.000000 4.958003 2.571810 5.077626 2.807938 2.175308 1.105056 2.930275 4.277126 2.177794 4.288973 6.397908 7.179096 2.941940 3.085912 2.522270 0.000000 4.232434 3.879203 5.161374 2.813659 2.179712 1.109617 3.682803 4.073899 2.182178 4.881114 5.661944 6.105646 2.470566 2.519175 3.093179 1.783974 0.000000 5.309657 5.118190 5.965144 4.278779 2.823077 2.202128 5.239493 5.143115 1.106803 6.678544 6.433208 6.869806 4.453229 2.595563 3.149551 3.107196 2.553812 0.000000 5.911267 4.209582 5.902899 4.275959 2.827665 2.195093 4.737152 5.312561 1.105890 6.253247 7.100103 7.848680 4.726947 3.162846 2.606189 2.531028 3.106470 1.787497 0.000000 6.345229 4.952995 6.857368 4.777144 3.525560 2.200154 5.335516 6.003452 1.105309 6.750845 7.655800 8.147118 4.820656 3.800055 3.810132 2.530630 2.525733 1.787409 1.785792 0.000000 4.016753 3.006052 2.684737 3.027562 4.378003 5.331674 2.146160 2.924603 6.697050 1.106925 4.784471 6.071943 3.492253 5.041815 4.410284 5.073043 5.627386 7.180635 6.753570 7.455431 0.000000 5.161051 2.584384 4.216638 3.527814 4.740466 5.204133 2.162367 4.117211 6.602682 1.101086 6.209183 7.351906 3.747630 5.641577 4.819915 4.613999 5.463580 7.305304 6.685042 7.141690 1.793006 0.000000 3.788251 3.263934 3.545355 2.769210 4.271002 4.863090 2.188560 3.112945 6.380919 1.105094 4.833813 5.791919 2.620366 4.929000 4.700768 4.597157 4.828272 6.873643 6.706095 6.975289 1.782549 1.810003 0.000000 2.121904 6.120662 2.693212 4.138884 5.085044 6.395306 4.999890 2.713457 7.484032 4.859553 1.104967 2.201363 4.286537 4.765937 5.490401 6.897357 6.334894 7.308867 7.810307 8.416104 4.365929 5.916664 4.559224 0.000000 2.121764 6.135921 2.700924 4.088114 4.482998 5.875955 5.218572 2.703928 6.657581 5.570416 1.104947 2.201735 4.451070 3.875291 4.772229 6.569053 5.949383 6.298974 6.902374 7.664849 5.149424 6.653019 5.489372 1.789368 0.000000 3.399968 8.110412 4.888805 5.801024 6.343673 7.465663 7.025303 4.588016 8.290937 7.114297 2.164234 1.105253 5.705982 5.638351 6.919327 8.227647 7.184837 7.801013 8.782024 9.157117 6.798845 8.198092 6.662758 2.552113 2.550323 0.000000 2.679892 7.298515 4.670076 4.877631 5.132427 6.065466 6.307652 4.000679 6.770787 6.710629 2.178670 1.103307 4.684984 4.306444 5.843553 6.935267 5.703258 6.204512 7.363665 7.574379 6.633151 7.796458 6.280599 3.115230 2.551291 1.790316 0.000000 2.682986 7.288627 4.666528 4.923646 5.669327 6.574017 6.130899 4.009378 7.588882 6.135838 2.179014 1.103350 4.533195 5.126008 6.446212 7.251110 6.109046 7.231462 8.224327 8.338077 6.046714 7.180847 5.489094 2.549215 3.115776 1.790411 1.789781 0.000000 C9H16O3 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 0 156.09449999999998 AuxInfo=1/0/N:9,12,10,6,11,5,7,4,8,2,3,1/CRV:7.3,9.3,10.1,11.1/rA:28OO1O1CCCC3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s2s4;s1s3s4;s6;s7;s1;s11;s4;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0486654 0.5435747 0.3957063 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= 5460 NPrTT= 27328 LenC2= 5090 LenP2D= 17013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.73D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -577.135425786642 -577.243341576281 -0.107915789639 -577.322206335711 -0.078864759430 -576.759607398005 0.562598937705 -577.457137448194 -0.697530050188 -577.493325211779 -0.036187763585 -577.496757480963 -0.003432269185 -577.496903102154 -0.000145621191 -577.496909319730 -0.000006217576 -577.497041802518 -0.000132482787 -577.497041900793 -0.000000098275 -577.497041914937 -0.000000014144 -577.497041992452 -0.000000077515 -577.497042008375 -0.000000015923 -577.497042008693 -0.000000000317 -577.497042008740 -0.000000000048 -577.497042008757 -0.000000000017 -577.497042008744 0.000000000014 -577.497042009 18 5.746758381530e+02 -2.799352631638e+03 9.217854879974e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 939524096 MDV= 871823093 LenX= 871823093 LenY= 871799548 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= 11628 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409927. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.67D-15 1.15D-09 XBig12= 1.30D+02 3.91D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.67D-15 1.15D-09 XBig12= 5.47D+01 2.45D+00. 84 vectors produced by pass 2 Test12= 5.67D-15 1.15D-09 XBig12= 7.59D-02 2.90D-02. 84 vectors produced by pass 3 Test12= 5.67D-15 1.15D-09 XBig12= 2.80D-05 4.06D-04. 40 vectors produced by pass 4 Test12= 5.67D-15 1.15D-09 XBig12= 1.47D-09 3.74D-06. 3 vectors produced by pass 5 Test12= 5.67D-15 1.15D-09 XBig12= 1.37D-13 3.96D-08. InvSVY: IOpt=1 It= 1 EMax= 2.89D-15 Solved reduced A of dimension 379 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.390 -0.332 107.204 -3.069 2.050 86.145 192.866 -4.834 161.310 -12.104 19.168 157.947 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1065.300S 2017-06-20T20:29:48.000+02:00 -18.81318 -18.76889 -18.76279 -10.03709 -9.99884 -9.96384 -9.93128 -9.90280 -9.90049 -9.90038 -9.88946 -9.87926 -1.01454 -0.95960 -0.93727 -0.74851 -0.70925 -0.69321 -0.66275 -0.60209 -0.57886 -0.52978 -0.52071 -0.47393 -0.45778 -0.44308 -0.43278 -0.40821 -0.40598 -0.39549 -0.38385 -0.37439 -0.36208 -0.36047 -0.35836 -0.34775 -0.33498 -0.32579 -0.31742 -0.31699 -0.30997 -0.29312 -0.28930 -0.28105 -0.26428 -0.23370 -0.20675 -0.07322 -0.05397 0.04448 0.06979 0.08616 0.09473 0.10204 0.10721 0.12298 0.12821 0.13606 0.14127 0.15023 0.15328 0.15545 0.15728 0.16971 0.17457 0.18087 0.18304 0.18456 0.19119 0.20008 0.20665 0.21518 0.22400 0.23700 0.25029 0.25259 0.26115 0.26282 0.27021 0.27919 0.28628 0.28803 0.29986 0.30672 0.31770 0.33191 0.34402 0.37227 0.38124 0.38477 0.40934 0.42078 0.43714 0.44761 0.45344 0.47632 0.48358 0.50070 0.50475 0.52612 0.53719 0.59362 0.62012 0.63769 0.67510 0.72292 0.74891 0.76064 0.78749 0.83396 0.84474 0.86015 0.86820 0.88462 0.90948 0.93427 0.95388 0.96006 1.01184 1.02437 1.02714 1.04871 1.05729 1.06155 1.07415 1.08603 1.09807 1.10414 1.12725 1.13760 1.14208 1.21431 1.22277 1.25874 1.28049 1.34063 1.47613 1.64861 1.69265 1.75219 22.37443 22.47857 22.49376 22.55132 22.60716 22.61502 22.61954 22.66551 22.67906 41.50521 41.52629 41.55359 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 O O O 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 -0.261890 -0.195524 -0.233899 -0.246203 -0.385768 -0.361184 0.204658 0.209912 -0.698831 -0.780329 -0.223301 -0.671289 0.244804 0.205747 0.232902 0.242403 0.185342 0.205104 0.220306 0.217746 0.272902 0.251467 0.229405 0.229306 0.231031 0.214083 0.231115 0.229985 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C C C C C C C -0.261890 -0.195524 -0.233899 -0.001400 0.052881 0.066561 0.204658 0.209912 -0.055674 -0.026555 0.237036 0.003894 0.00000 1.25984647e+00 -6.11422662e-01 -9.05949744e-01 1.27389775e+02 -3.31789527e-01 1.07203996e+02 -3.06882790e+00 2.04993147e+00 8.61446325e+01 -16.2479 -3.2268 -0.0009 -0.0006 -0.0005 7.3595 16.7732 44.1617 57.0342 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.5200 44.0989 57.0224 66.7687 83.5663 89.5232 116.3084 127.0189 166.7457 188.3343 231.6591 247.3439 260.0739 282.9846 305.2078 332.4253 391.5474 440.3525 479.6274 601.7414 688.2911 720.4495 725.8664 770.0852 798.6371 815.3996 874.2508 896.8547 941.7330 957.1433 996.8785 1022.6846 1043.6961 1062.9290 1099.3303 1106.5092 1114.2439 1124.5752 1135.0067 1179.9750 1228.9308 1248.1520 1250.7851 1289.5699 1299.9681 1311.1724 1349.8689 1355.0910 1368.9595 1390.3997 1401.1938 1448.0852 1453.1306 1453.6741 1463.6062 1473.3544 1474.2003 1477.6074 1485.7877 1486.2169 1626.0941 1640.3298 2972.8033 2974.8564 2984.5833 2989.4742 2994.5620 2996.6669 3011.2297 3039.6157 3060.1709 3070.1234 3072.7723 3074.6361 3078.5306 3093.0832 3108.4180 3120.9875 3.9252 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