Gaussian 09 GINC-KIMIK2026 CBGUSER 000290088 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 236.1806999999999 0 1 AuxInfo=1/0/N:14,9,19,18,15,8,5,16,12,4,7,11,17,10,6,13,3,1,2/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:39O1OCCCC3CCCC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s3;s6;s8s10;s6;s1s7s12;s7;s10;s11;s2s16;s15s17;s2;s4;s4;s5;s5;s7;s8;s8;s9;s9;s9;s12;s14;s14;s14;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26050.inp" -scrdir="/scratch/" chk=000290088.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000290088 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 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 14 14 14 15 15 16 16 17 18 19 19 19 13 17 19 4 5 6 9 7 20 21 8 22 23 10 12 13 14 24 11 25 26 27 28 29 11 15 16 13 30 31 32 33 18 34 17 35 18 36 37 38 39 1.2147 1.3731 1.4494 1.5499 1.548 1.5302 1.5375 1.5342 1.106 1.1084 1.5286 1.1092 1.1062 1.4729 1.3477 1.5314 1.527 1.1221 1.502 1.1108 1.113 1.0966 1.0967 1.0945 1.4178 1.4078 1.3958 1.4746 1.093 1.1013 1.0963 1.0938 1.3933 1.0952 1.4069 1.0877 1.402 1.0839 1.0938 1.0981 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|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 17 4 4 4 5 5 6 3 3 3 7 7 20 3 3 3 8 8 22 3 3 10 4 4 4 13 13 14 5 5 5 11 11 25 3 3 3 27 27 28 6 6 11 8 8 10 6 6 13 1 1 7 7 7 7 31 31 32 10 10 18 11 11 17 2 2 16 15 15 17 2 2 2 37 37 38 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 5 6 9 6 9 9 7 20 21 20 21 21 8 22 23 22 23 23 10 12 12 13 14 24 14 24 24 11 25 26 25 26 26 27 28 29 28 29 29 11 15 15 10 16 16 13 30 30 7 12 12 31 32 33 32 33 33 18 34 34 17 35 35 16 18 18 17 36 36 37 38 39 38 39 39 118.0175 107.492 110.5854 110.3025 109.1093 111.1649 108.1917 112.7258 109.7549 109.6609 109.5355 109.1832 105.7403 112.4202 109.2422 109.8925 109.3059 109.7608 106.013 117.1433 120.8322 122.016 110.2683 111.4155 109.2263 110.79 106.25 108.7328 112.9764 109.3832 110.1123 110.3488 108.5257 105.2035 111.5881 111.3768 111.4681 106.954 107.6691 107.5528 121.4332 120.0829 118.4838 121.5025 118.0973 120.3873 124.7886 121.9797 113.2315 121.7209 121.5154 116.7196 110.4794 111.9386 111.7737 106.3677 108.0489 107.9993 122.0947 119.2691 118.6361 119.3399 121.6413 119.0187 112.8178 125.6054 121.5765 118.1162 120.1035 121.7803 110.3108 101.7276 110.2992 111.0088 112.0159 111.0272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D111 D112 D113 19 19 17 17 17 5 5 5 6 6 6 9 9 9 4 4 4 6 6 6 9 9 9 4 4 5 5 9 9 4 4 4 5 5 5 6 6 6 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 12 12 3 3 10 10 4 4 14 14 24 24 4 4 4 13 13 13 24 24 24 5 5 25 25 26 26 6 6 15 15 6 6 11 11 8 8 10 10 6 6 30 30 10 10 34 34 11 11 35 35 2 2 16 16 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 19 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 18 18 18 18 17 17 17 17 18 18 18 18 16 18 37 38 39 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 10 12 10 12 10 12 27 28 29 27 28 29 27 28 29 13 14 24 13 14 24 13 14 24 11 25 26 11 25 26 11 25 26 11 15 11 15 13 30 13 30 1 12 1 12 1 12 31 32 33 31 32 33 31 32 33 10 16 10 16 10 16 8 16 8 16 18 34 18 34 17 35 17 35 1 7 1 7 17 36 17 36 2 18 2 18 15 36 15 36 179.6148 -0.5764 -61.8435 -179.7004 62.4264 -169.7044 67.9093 -47.8377 -50.6908 -173.0771 71.1759 68.9482 -53.4382 -169.1851 177.5952 56.0732 -59.841 57.6392 -63.8827 -179.7969 -61.5991 176.8789 60.9647 -158.5545 22.483 -40.5252 140.5123 80.5437 -98.4187 -176.4724 -57.0229 63.1058 64.3905 -176.1601 -56.0314 -55.395 64.0544 -175.8169 55.103 178.5571 -61.3017 177.6125 -58.9334 61.2079 -67.0333 56.4208 176.5621 -47.1096 -170.4467 74.4094 74.376 -48.9611 -164.105 -169.7477 66.9153 -48.2287 13.5533 -166.3225 -167.4974 12.6267 0.8497 -178.972 -178.0614 2.117 151.2558 -31.1267 27.4389 -154.9436 -90.4968 87.1206 -172.5667 -54.2253 67.0807 -49.41 68.9314 -169.7626 67.0015 -174.6571 -53.3511 18.6543 -162.6452 141.4555 -39.844 -103.7561 74.9444 -1.605 179.7239 178.2728 -0.3983 -179.8685 0.2893 0.252 -179.5902 -178.5353 1.5348 0.1803 -179.7497 -178.7626 3.6147 1.0727 -176.55 0.1119 -179.9315 179.9551 -0.0883 -179.9843 0.1983 -0.0524 -179.8699 179.865 -0.0908 -0.342 179.7023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 11935 NPrTT= 60490 LenC2= 10664 LenP2D= 34845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 3.68D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00267 0.00397 0.00491 0.00559 0.00627 0.01024 0.01036 0.01194 0.01415 0.01470 0.01719 0.01997 0.02031 0.02038 0.02047 0.02075 0.02079 0.02101 0.02126 0.02741 0.03186 0.03282 0.03592 0.03705 0.04524 0.04812 0.04890 0.04971 0.05389 0.05505 0.05564 0.05655 0.05708 0.06008 0.06429 0.07475 0.07995 0.08300 0.08579 0.09214 0.09458 0.09919 0.10610 0.11518 0.14011 0.14206 0.15295 0.15908 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16018 0.16053 0.16197 0.16559 0.18594 0.19514 0.21678 0.22728 0.23187 0.24524 0.24650 0.24869 0.25550 0.26309 0.26560 0.27075 0.27767 0.28294 0.28593 0.28915 0.29732 0.30117 0.31373 0.31528 0.32257 0.32515 0.32682 0.32776 0.32912 0.33010 0.33115 0.33553 0.33896 0.34054 0.34074 0.34135 0.34217 0.34303 0.34377 0.34386 0.34406 0.34545 0.35045 0.35525 0.36340 0.38925 0.39568 0.41460 0.43970 0.44916 0.45353 0.47159 0.51446 0.54478 0.75799 RFO step: Lambda=-5.57647540D-07. 1 2 3 0.00139777 0.00000147 0.00000000 0.00000366 0.00000349 0.00000349 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 D111 D112 D113 2.40775 2.64415 2.77215 2.93544 2.94295 2.90667 2.94791 2.91982 2.09447 2.09751 2.90654 2.09434 2.09329 2.80438 2.60895 2.90814 2.91405 2.10216 2.87812 2.09063 2.09581 2.08609 2.08619 2.09107 2.71422 2.69269 2.66050 2.78018 2.07157 2.08333 2.08987 2.08886 2.65399 2.06771 2.67091 2.07012 2.68284 2.06672 2.09173 2.07782 2.09193 2.05510 1.88721 1.92979 1.92656 1.89278 1.92421 1.90304 1.99768 1.90200 1.89626 1.91135 1.88783 1.86405 1.96687 1.89338 1.90151 1.91005 1.92005 1.86924 2.05064 2.09864 2.13388 1.91569 1.96521 1.89745 1.95256 1.84462 1.88327 1.96282 1.92305 1.91488 1.91330 1.89869 1.84739 1.95227 1.93992 1.92174 1.86976 1.88901 1.88886 2.11446 2.11719 2.05149 2.11625 2.07362 2.09328 2.17887 2.11984 1.98447 2.12368 2.10513 2.05407 1.92658 1.93290 1.93346 1.87694 1.90360 1.88894 2.14003 2.08507 2.05784 2.11744 2.10193 2.06381 2.01735 2.17771 2.08812 2.07581 2.08811 2.11924 1.94104 1.83321 1.94196 1.91608 1.91477 1.91528 3.12809 -0.01751 -1.05780 -3.12946 1.08253 -2.93726 1.19940 -0.82551 -0.86750 -3.01402 1.24426 1.23974 -0.90678 -2.93169 3.12297 1.00519 -1.02405 1.02980 -1.08798 -3.11722 -1.05257 3.11284 1.08360 -2.78731 0.36233 -0.72094 2.42871 1.37468 -1.75886 -3.07534 -0.98620 1.10670 1.12393 -3.07011 -0.97721 -0.95219 1.13695 -3.05333 0.93279 3.12026 -1.07707 3.07425 -1.02146 1.06440 -1.18362 1.00386 3.08971 -0.83695 -2.97718 1.27874 1.27132 -0.86891 -2.89617 -2.96266 1.18029 -0.84697 0.23832 -2.89257 -2.91150 0.24080 0.05186 -3.09159 -3.08129 0.05845 2.66986 -0.49806 0.47514 -2.69277 -1.57010 1.54517 -3.04356 -0.96687 1.12926 -0.87629 1.20039 -2.98666 1.14556 -3.06094 -0.96481 0.32008 -2.82917 2.46580 -0.68346 -1.80484 1.32909 -0.01830 3.13105 3.11299 -0.02086 -3.13489 0.03073 0.01703 -3.10054 -3.12378 0.02127 0.01026 -3.12788 3.13659 0.02103 -0.00327 -3.11883 -0.00201 -3.13540 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0.00088 0.00081 0.00089 0.00065 0.00059 0.00066 0.00096 0.00090 0.00097 0.00036 0.00011 0.00029 0.00040 0.00015 0.00033 0.00033 0.00008 0.00026 -0.00061 -0.00091 -0.00065 -0.00095 -0.00077 -0.00107 0.00020 0.00027 0.00018 0.00018 0.00025 0.00017 0.00040 0.00047 0.00038 -0.00110 -0.00124 -0.00176 -0.00118 -0.00131 -0.00184 -0.00117 -0.00131 -0.00183 -0.00013 -0.00054 -0.00027 -0.00004 -0.00046 -0.00018 0.00003 -0.00039 -0.00012 0.00068 0.00117 0.00099 0.00147 0.00198 0.00075 0.00167 0.00043 0.00203 0.00195 0.00219 0.00211 0.00251 0.00243 -0.00251 -0.00256 -0.00243 -0.00230 -0.00234 -0.00222 -0.00223 -0.00228 -0.00215 0.00001 -0.00014 0.00026 0.00012 0.00014 -0.00001 -0.00029 -0.00015 -0.00076 -0.00062 -0.00003 0.00034 0.00044 0.00080 0.00049 0.00042 0.00034 0.00027 -0.00264 -0.00255 -0.00149 -0.00140 0.00003 0.00022 -0.00034 -0.00014 -0.00009 0.00013 -0.00002 0.00020 -0.00007 -0.00027 -0.00032 -0.00052 -0.00034 -0.00032 0.00008 0.00017 0.00024 -0.00014 -0.00035 0.00024 -0.00004 0.00002 -0.00001 0.00007 0.00000 0.00015 0.00004 -0.00009 0.00024 -0.00003 -0.00017 0.00005 0.00014 0.00002 0.00001 -0.00012 -0.00001 -0.00001 0.00016 -0.00016 -0.00004 0.00005 -0.00002 -0.00006 0.00024 0.00006 0.00043 -0.00019 -0.00025 -0.00005 -0.00012 0.00001 -0.00010 0.00039 -0.00013 0.00015 -0.00001 -0.00030 -0.00002 0.00030 0.00008 -0.00010 0.00024 0.00019 -0.00011 -0.00033 0.00003 -0.00001 0.00002 0.00023 0.00004 -0.00034 -0.00024 0.00021 0.00004 0.00066 -0.00045 0.00007 -0.00032 0.00059 -0.00050 0.00021 -0.00005 -0.00015 0.00049 -0.00018 -0.00036 0.00005 -0.00014 0.00035 0.00003 -0.00012 -0.00020 0.00023 -0.00028 0.00004 -0.00029 0.00014 0.00014 -0.00013 -0.00011 0.00024 -0.00044 0.00025 0.00019 0.00024 0.00009 0.00011 -0.00034 -0.00025 0.00014 0.00000 -0.00027 0.00026 -0.00038 0.00040 -0.00002 -0.00001 -0.00030 0.00031 -0.00012 0.00018 -0.00005 0.00004 0.00008 0.00001 -0.00019 0.00024 -0.00020 -0.00100 -0.00136 0.00109 0.00125 0.00144 0.00117 0.00095 0.00126 0.00082 0.00059 0.00091 0.00129 0.00106 0.00138 0.00020 -0.00011 0.00030 0.00027 -0.00004 0.00037 0.00010 -0.00021 0.00020 -0.00082 -0.00092 -0.00107 -0.00117 -0.00111 -0.00120 0.00081 0.00079 0.00068 0.00099 0.00097 0.00086 0.00118 0.00116 0.00105 -0.00167 -0.00191 -0.00277 -0.00161 -0.00185 -0.00270 -0.00195 -0.00220 -0.00305 0.00019 -0.00056 0.00000 0.00036 -0.00039 0.00017 0.00011 -0.00064 -0.00008 0.00150 0.00180 0.00159 0.00190 0.00241 0.00069 0.00232 0.00060 0.00246 0.00275 0.00278 0.00307 0.00319 0.00348 -0.00314 -0.00336 -0.00306 -0.00286 -0.00308 -0.00278 -0.00263 -0.00284 -0.00254 0.00000 -0.00050 0.00044 -0.00006 0.00018 -0.00033 -0.00085 -0.00034 -0.00115 -0.00064 0.00018 0.00039 0.00048 0.00068 0.00078 0.00058 0.00028 0.00008 -0.00316 -0.00344 -0.00156 -0.00183 0.00007 0.00020 -0.00014 -0.00001 -0.00006 0.00028 0.00014 0.00048 -0.00008 -0.00021 -0.00045 -0.00059 2.40741 2.64383 2.77224 2.93561 2.94319 2.90653 2.94756 2.92006 2.09443 2.09752 2.90653 2.09441 2.09330 2.80453 2.60900 2.90805 2.91429 2.10212 2.87795 2.09068 2.09595 2.08611 2.08620 2.09096 2.71420 2.69267 2.66066 2.78001 2.07154 2.08338 2.08985 2.08880 2.65423 2.06777 2.67134 2.06993 2.68259 2.06668 2.09162 2.07782 2.09183 2.05549 1.88709 1.92994 1.92656 1.89248 1.92418 1.90334 1.99776 1.90190 1.89650 1.91154 1.88772 1.86372 1.96691 1.89337 1.90153 1.91029 1.92010 1.86890 2.05040 2.09884 2.13392 1.91635 1.96477 1.89752 1.95224 1.84520 1.88278 1.96303 1.92300 1.91473 1.91379 1.89852 1.84702 1.95233 1.93978 1.92209 1.86980 1.88889 1.88866 2.11469 2.11691 2.05153 2.11596 2.07376 2.09343 2.17874 2.11974 1.98471 2.12324 2.10539 2.05426 1.92682 1.93299 1.93357 1.87660 1.90335 1.88908 2.14004 2.08480 2.05811 2.11706 2.10233 2.06379 2.01734 2.17741 2.08843 2.07568 2.08829 2.11919 1.94108 1.83328 1.94197 1.91589 1.91501 1.91508 3.12709 -0.01886 -1.05671 -3.12821 1.08397 -2.93609 1.20035 -0.82424 -0.86668 -3.01343 1.24517 1.24103 -0.90572 -2.93031 3.12317 1.00508 -1.02375 1.03007 -1.08802 -3.11685 -1.05247 3.11263 1.08380 -2.78813 0.36142 -0.72201 2.42754 1.37358 -1.76006 -3.07453 -0.98541 1.10738 1.12492 -3.06914 -0.97635 -0.95100 1.13812 -3.05228 0.93111 3.11834 -1.07984 3.07265 -1.02331 1.06169 -1.18557 1.00166 3.08666 -0.83677 -2.97774 1.27874 1.27167 -0.86930 -2.89600 -2.96256 1.17965 -0.84705 0.23982 -2.89077 -2.90991 0.24269 0.05428 -3.09089 -3.07897 0.05905 2.67231 -0.49531 0.47792 -2.68970 -1.56690 1.54865 -3.04670 -0.97023 1.12620 -0.87915 1.19732 -2.98944 1.14293 -3.06378 -0.96735 0.32009 -2.82967 2.46624 -0.68352 -1.80466 1.32876 -0.01915 3.13070 3.11184 -0.02150 -3.13471 0.03111 0.01751 -3.09986 -3.12300 0.02185 0.01054 -3.12780 3.13343 0.01760 -0.00483 -3.12067 -0.00195 -3.13520 3.11577 -0.01749 -3.14018 0.00554 -0.00177 -3.13923 3.13628 -0.01380 -0.00984 3.12326 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000218 0.000033 0.008423 0.001398 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.150874e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 14 14 14 15 15 16 16 17 18 19 19 19 13 17 19 4 5 6 9 7 20 21 8 22 23 10 12 13 14 24 11 25 26 27 28 29 11 15 16 13 30 31 32 33 18 34 17 35 18 36 37 38 39 1.2741 1.3992 1.467 1.5534 1.5573 1.5381 1.56 1.5451 1.1083 1.11 1.5381 1.1083 1.1077 1.484 1.3806 1.5389 1.542 1.1124 1.523 1.1063 1.1091 1.1039 1.104 1.1065 1.4363 1.4249 1.4079 1.4712 1.0962 1.1025 1.1059 1.1054 1.4044 1.0942 1.4134 1.0955 1.4197 1.0937 1.1069 1.0995 1.107 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 17 4 4 4 5 5 6 3 3 3 7 7 20 3 3 3 8 8 22 3 3 10 4 4 4 13 13 14 5 5 5 11 11 25 3 3 3 27 27 28 6 6 11 8 8 10 6 6 13 1 1 7 7 7 7 31 31 32 10 10 18 11 11 17 2 2 16 15 15 17 2 2 2 37 37 38 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 5 6 9 6 9 9 7 20 21 20 21 21 8 22 23 22 23 23 10 12 12 13 14 24 14 24 24 11 25 26 25 26 26 27 28 29 28 29 29 11 15 15 10 16 16 13 30 30 7 12 12 31 32 33 32 33 33 18 34 34 17 35 35 16 18 18 17 36 36 37 38 39 38 39 39 117.7484 108.1294 110.5689 110.384 108.4484 110.2491 109.0362 114.4588 108.9767 108.6478 109.5125 108.1646 106.8022 112.6934 108.4829 108.9483 109.438 110.0109 107.0998 117.4928 120.243 122.2625 109.761 112.5985 108.716 111.8735 105.6888 107.9036 112.4611 110.1829 109.7145 109.6238 108.7872 105.8474 111.8569 111.1493 110.1076 107.1296 108.2323 108.2237 121.1497 121.306 117.5416 121.2523 118.8099 119.9364 124.84 121.4582 113.7018 121.678 120.6152 117.6894 110.3851 110.747 110.7791 107.541 109.0681 108.2284 122.615 119.4657 117.9056 121.3204 120.4317 118.2476 115.5855 124.7735 119.6406 118.9349 119.6398 121.4236 111.2136 105.035 111.2658 109.7831 109.7082 109.7373 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D110 D111 D112 19 19 17 17 17 5 5 5 6 6 6 9 9 9 4 4 4 6 6 6 9 9 9 4 4 5 5 9 9 4 4 4 5 5 5 6 6 6 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 12 12 3 3 10 10 4 4 14 14 24 24 4 4 4 13 13 13 24 24 24 5 5 25 25 26 26 6 6 15 15 6 6 11 11 8 8 10 10 6 6 30 30 10 10 34 34 11 11 35 35 2 2 16 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 19 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 18 18 18 18 17 17 17 17 18 18 18 16 18 37 38 39 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 10 12 10 12 10 12 27 28 29 27 28 29 27 28 29 13 14 24 13 14 24 13 14 24 11 25 26 11 25 26 11 25 26 11 15 11 15 13 30 13 30 1 12 1 12 1 12 31 32 33 31 32 33 31 32 33 10 16 10 16 10 16 8 16 8 16 18 34 18 34 17 35 17 35 1 7 1 7 17 36 17 36 2 18 2 18 15 36 15 179.2264 -1.0032 -60.6073 -179.3051 62.0247 -168.2926 68.7206 -47.298 -49.7039 -172.6907 71.2907 71.0321 -51.9546 -167.9733 178.9328 57.5931 -58.6736 59.003 -62.3367 -178.6034 -60.3079 178.3524 62.0857 -159.701 20.7602 -41.3066 139.1546 78.7636 -100.7752 -176.204 -56.505 63.4094 64.3967 -175.9044 -55.99 -54.5563 65.1426 -174.943 53.4447 178.7776 -61.7115 176.1417 -58.5255 60.9854 -67.8162 57.5167 177.0276 -47.954 -170.5801 73.2665 72.8411 -49.785 -165.9385 -169.7482 67.6257 -48.5277 13.6548 -165.7323 -166.8164 13.7966 2.9715 -177.1348 -176.5447 3.349 152.9715 -28.5368 27.2238 -154.2845 -89.9599 88.5318 -174.3831 -55.3978 64.7018 -50.2079 68.7774 -171.123 65.6356 -175.3791 -55.2795 18.3395 -162.0996 141.2799 -39.1592 -103.4098 76.1512 -1.0482 179.3957 178.3611 -1.195 -179.6158 1.7607 0.9758 -177.6477 -178.9791 1.2189 0.5877 -179.2142 179.7136 1.2051 -0.1874 -178.6959 -0.1153 -179.6454 178.5285 -1.0015 -179.9155 0.3015 -0.1094 -179.8924 179.7002 -0.7784 -0.538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.1806999999999 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216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13243 0.85923 0.97216 0.84097 1.29441 1.14576 0.96762 0.38713 0.24918 0.34756 1.13229 0.85938 0.94442 0.88991 1.00800 1.14107 1.30165 0.18782 0.31549 0.47200 1.17430 0.81385 0.71813 0.55872 0.87575 0.85985 0.86292 -0.02283 -0.01577 -0.09163 1.17429 0.81409 0.72042 0.66635 0.86574 0.89433 0.90346 0.07924 0.19761 0.20826 1.17428 0.81413 0.71981 0.65907 0.86908 0.89776 0.89943 0.07686 0.20926 0.20614 1.17442 0.81357 0.76100 0.39319 0.91899 0.93934 0.71908 -0.11424 -0.24690 0.19787 1.17427 0.81401 0.72268 0.57028 0.87707 0.86915 0.89829 0.04119 0.05831 0.14069 1.17420 0.81413 0.71893 0.67182 0.88790 0.88642 0.92135 0.13199 0.15581 0.23270 1.17420 0.81421 0.72295 0.72280 0.93390 0.92355 0.87016 0.24914 0.24721 0.14657 1.17425 0.81371 0.74543 0.47294 0.91111 0.91966 0.81334 -0.03906 -0.12487 0.22476 1.17436 0.81373 0.75619 0.39480 0.93328 0.91150 0.75142 -0.15833 -0.14078 0.19848 1.17430 0.81385 0.74139 0.63397 0.91164 0.94753 0.79365 0.16481 0.13763 0.26026 1.17455 0.81372 0.78952 0.34721 0.92608 0.89026 0.68463 0.04246 0.03408 0.16590 1.17420 0.81430 0.72407 0.70129 0.87344 0.93683 0.91579 0.16762 0.23397 0.22406 1.17435 0.81390 0.75042 0.56774 0.93204 0.94079 0.75228 0.05364 0.13048 0.22682 1.17427 0.81395 0.74414 0.57754 0.93404 0.92076 0.80326 0.12213 0.21670 0.24764 1.17444 0.81391 0.77977 0.30093 0.77145 0.97395 0.80314 -0.04274 -0.09638 0.18945 1.17425 0.81404 0.74230 0.54097 0.93029 0.92081 0.81428 0.07818 0.13056 0.27929 1.17432 0.81428 0.75181 0.68197 0.87699 0.80382 0.97180 0.17286 0.10857 0.18176 0.51509 0.27347 0.51311 0.26979 0.51321 0.26051 0.51480 0.26420 0.50835 0.25902 0.51138 0.25923 0.51026 0.25270 0.51555 0.24571 0.51520 0.25508 0.51570 0.25733 0.51636 0.24754 0.50811 0.23888 0.51383 0.26934 0.51623 0.26660 0.51804 0.25173 0.51490 0.21787 0.51907 0.22953 0.51669 0.25699 0.51379 0.23992 0.51681 0.25764 4.1061 -2.4704 0.6013 4.8295 -108.6772 -113.4272 -114.0263 23.2119 -0.4429 1.5868 3.3664 -1.3836 -1.9827 23.2119 -0.4429 1.5868 152.8406 -18.6055 -10.1556 65.1427 6.9154 8.2618 -1.6934 1.9442 -0.7509 1.6329 -5936.2164 -1488.3225 -346.2317 405.2591 5.9519 66.8395 0.9876 7.0617 -5.4364 -1365.7956 -1128.5872 -302.8083 12.1359 -10.1147 -24.5749 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:14,9,19,18,15,8,5,16,12,4,7,11,17,10,6,13,3,1,2/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:39O1OCCCC3CCCC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s3;s6;s8s10;s6;s1s7s12;s7;s10;s11;s2s16;s15s17;s2;s4;s4;s5;s5;s7;s8;s8;s9;s9;s9;s12;s14;s14;s14;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.883732 0.000000 4.272426 6.575645 0.000000 3.681620 8.005149 1.553367 0.000000 5.576526 6.184756 1.557340 2.518679 0.000000 3.665025 5.739031 1.538144 2.541204 2.511424 0.000000 2.459894 8.718296 2.605336 1.545104 3.926211 2.983984 0.000000 6.548795 4.898186 2.576662 3.914093 1.538073 2.994369 5.164796 0.000000 4.985329 6.859869 1.559966 2.556265 2.557429 2.522820 3.204304 3.055756 0.000000 4.894470 4.255275 2.583731 3.886708 2.893183 1.484012 4.465645 2.579230 3.258067 0.000000 6.170755 3.692514 2.956230 4.404243 2.544657 2.543695 5.340108 1.523038 3.477526 1.436301 0.000000 2.386860 6.594163 2.532011 2.831604 3.701839 1.380599 2.576210 4.357791 3.431482 2.509116 3.801746 0.000000 1.274127 8.051815 2.998967 2.522595 4.333375 2.528088 1.538923 5.325746 3.779202 3.890692 5.067366 1.471205 0.000000 2.864690 10.154654 3.972922 2.568345 5.073654 4.426310 1.542046 6.458469 4.590196 5.906387 6.750615 3.863639 2.552336 0.000000 5.168543 3.748444 3.895483 5.072443 4.309815 2.535777 5.356166 3.860749 4.426583 1.424908 2.446627 2.975604 4.434880 6.766785 0.000000 7.348361 2.379835 4.359271 5.810489 3.828650 3.827304 6.714359 2.523572 4.728000 2.462382 1.407878 4.962978 6.323342 8.133789 2.798208 0.000000 7.518907 1.399224 5.241319 6.651895 4.987130 4.343597 7.323874 3.838683 5.598986 2.859629 2.459381 5.207193 6.659510 8.761681 2.432549 1.413387 0.000000 6.536625 2.497854 5.055277 6.340860 5.185875 3.837586 6.734309 4.369881 5.473339 2.481941 2.847536 4.375314 5.837358 8.152897 1.404431 2.449070 1.419697 0.000000 9.406292 1.466961 7.653530 9.035163 7.432066 6.622735 9.577085 6.239503 7.936179 5.167911 4.911235 7.261651 8.727973 11.003311 4.297883 3.724305 2.453803 2.895024 0.000000 4.568690 8.701148 2.181994 1.108347 2.813408 3.491363 2.181693 4.237348 2.717578 4.732718 5.023951 3.902418 3.484301 2.802588 5.999992 6.414638 7.389052 7.212262 9.815767 0.000000 3.826754 8.094971 2.178887 1.109953 2.628896 2.864313 2.165325 4.093905 3.501853 4.098112 4.573112 3.055392 2.805601 2.773998 5.249638 5.932722 6.767243 6.478198 9.118747 1.780915 0.000000 5.494538 6.334165 2.178974 2.709761 1.108278 2.747328 4.094520 2.174510 3.509686 3.127692 2.898168 3.725950 4.345175 5.068343 4.436011 4.087390 5.155188 5.303902 7.531597 3.154878 2.347274 0.000000 6.209348 7.057933 2.184649 2.725909 1.107724 3.472934 4.231081 2.181461 2.800095 3.958141 3.491809 4.579900 4.965754 5.192035 5.381773 4.679861 5.932098 6.229461 8.366170 2.563688 2.892043 1.782496 0.000000 2.935185 8.888521 2.859269 2.174363 4.313205 3.317839 1.112414 5.398084 2.872378 4.717906 5.570715 3.023238 2.128755 2.161030 5.566898 6.915693 7.509596 6.918702 9.735404 2.509352 3.081475 4.728404 4.542188 0.000000 7.422394 4.915022 3.526975 4.694678 2.182603 3.933138 6.047817 1.106315 4.100257 3.399771 2.162253 5.249541 6.220963 7.238954 4.556895 2.689747 4.071741 4.845662 6.324200 4.941457 4.682655 2.450873 2.573599 6.373509 0.000000 7.057174 5.182856 2.933565 4.309803 2.178651 3.551258 5.501467 1.109055 2.819518 3.178160 2.153516 4.922693 5.810003 6.830039 4.387540 2.924209 4.225117 4.826721 6.540413 4.447695 4.715261 3.082565 2.446203 5.522538 1.767496 0.000000 5.652229 6.043149 2.221333 3.529475 2.861905 2.747728 4.170421 2.761922 1.103909 2.959778 2.971816 3.818561 4.476899 5.621115 4.012282 4.027016 4.862608 4.856761 7.123185 3.765128 4.365455 3.868346 3.236716 3.822462 3.821200 2.303418 0.000000 4.477895 7.459670 2.212448 2.787871 3.525940 2.822602 2.862682 4.085604 1.103963 3.739224 4.270202 3.321280 3.407141 4.230705 4.685610 5.489667 6.171994 5.826271 8.403222 3.003074 3.843522 4.360912 3.790856 2.207739 5.156139 3.867463 1.776297 0.000000 5.752301 7.588488 2.201092 2.828948 2.768291 3.488213 3.653130 3.362856 1.106548 4.204857 4.165712 4.397255 4.553006 4.815560 5.449652 5.373735 6.395347 6.428361 8.754770 2.535948 3.765052 3.777679 2.554145 3.286216 4.260140 2.939967 1.790928 1.790875 0.000000 2.562420 6.392032 3.544139 3.905120 4.571176 2.165049 3.535579 5.017920 4.380381 2.764149 4.171216 1.096229 2.159343 4.677557 2.681758 5.113816 5.063628 4.007108 6.855442 4.988109 4.005436 4.494147 5.530804 3.951768 5.848729 5.631860 4.597914 4.225733 5.400732 0.000000 2.564650 10.701721 4.781632 3.519409 6.009150 5.000754 2.185782 7.319530 5.283201 6.465658 7.455653 4.189002 2.732290 1.102451 7.150675 8.806242 9.303018 8.554384 11.442024 3.831607 3.756357 6.012879 6.207250 2.535720 8.152362 7.676150 6.261423 4.736927 5.601993 4.828502 0.000000 3.120001 10.236333 4.255651 2.795954 5.116473 4.637793 2.192984 6.558647 5.170535 6.062930 6.864905 4.068707 2.885413 1.105913 6.925555 8.225117 8.861905 8.282141 11.089306 3.108319 2.542632 4.874905 5.256539 3.090574 7.216812 7.078326 6.175926 4.991562 5.400543 4.807287 1.781392 0.000000 3.916774 10.766855 4.318595 2.869389 5.310909 5.076845 2.192987 6.736196 4.717333 6.543099 7.233816 4.728860 3.508833 1.105377 7.523197 8.638926 9.386465 8.887601 11.699540 2.656329 3.195982 5.414304 5.200304 2.474539 7.488639 6.986502 5.806004 4.383039 4.691859 5.629418 1.798189 1.791558 0.000000 4.526317 4.636070 4.250663 5.201999 4.953125 2.752573 5.170221 4.753588 4.776913 2.182080 3.443318 2.658082 4.018804 6.508556 1.094187 3.891984 3.414453 2.146645 4.938072 6.202658 5.395293 5.032971 6.014690 5.366257 5.517413 5.266176 4.504958 4.799465 5.860212 2.034832 6.732452 6.698309 7.354907 0.000000 8.314935 2.553450 4.996912 6.437060 4.193508 4.718328 7.485637 2.724857 5.283518 3.460088 2.178191 5.933428 7.238831 8.872911 3.893439 1.095462 2.159462 3.431192 4.017444 6.909617 6.535385 4.471575 4.862811 7.678595 2.515445 2.962298 4.549657 6.150588 5.751893 6.158104 9.616974 8.941622 9.291824 4.987072 0.000000 6.969045 2.796311 6.016888 7.235026 6.244826 4.700576 7.476257 5.463349 6.400609 3.462347 3.940971 5.009737 6.433710 8.862047 2.165120 3.450033 2.197872 1.093663 2.600255 8.150839 7.364382 6.324416 7.299611 7.640473 5.921700 5.895303 5.781990 6.638870 7.394377 4.438586 9.161176 8.995170 9.656663 2.457507 4.344765 0.000000 9.130001 2.133614 7.758953 9.034879 7.568650 6.605145 9.516651 6.521529 8.226238 5.209787 5.135041 7.093600 8.550219 10.874771 4.218676 4.085670 2.772917 2.878453 1.106898 9.891776 9.012623 7.521212 8.563327 9.774781 6.596624 6.982670 7.521250 8.663227 9.098234 6.570126 11.275393 10.877980 11.643892 4.732050 4.507728 2.402121 0.000000 10.488345 2.048851 8.565691 9.974439 8.225385 7.616677 10.587853 6.943338 8.812347 6.143641 5.726787 8.316310 9.784948 12.018100 5.361725 4.428280 3.326909 3.966091 1.099534 10.711358 10.043792 8.326553 9.104468 10.741748 6.902937 7.189489 7.956910 9.330689 9.569672 7.938061 12.489081 12.090334 12.686734 6.033706 4.479301 3.694342 1.805009 0.000000 9.253376 2.134342 7.711333 9.105478 7.688453 6.632591 9.510442 6.534548 7.832473 5.233060 5.153560 7.190192 8.625748 10.968753 4.233846 4.100674 2.783742 2.885683 1.107003 9.893262 9.301524 7.896626 8.629081 9.561273 6.783225 6.724343 6.977260 8.177928 8.695357 6.745691 11.332021 11.151763 11.667286 4.734437 4.522054 2.388261 1.810282 1.804588 0.000000 0.8680213 0.1982007 0.1691151 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= 223 223 223 223 224 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 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= 11935 NPrTT= 60490 LenC2= 10619 LenP2D= 34605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 3.82D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 223 223 223 223 223 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -808.802334723727 -808.881052027308 -0.078717303581 -809.072894839139 -0.191842811832 -806.133529065513 2.939365773626 -808.895804216283 -2.762275150770 -809.155752909160 -0.259948692878 -809.167538706936 -0.011785797775 -809.168359660549 -0.000820953614 -809.168744887231 -0.000385226682 -809.168751967953 -0.000007080722 -809.168723180785 0.000028787169 -809.168722233300 0.000000947485 -809.168723832941 -0.000001599641 -809.168723870727 -0.000000037786 -809.168723902215 -0.000000031489 -809.168723904217 -0.000000002002 -809.168723904249 -0.000000000032 -809.168723904287 -0.000000000038 -809.168723904288 -0.000000000001 -809.168723904 19 8.059316924623e+02 -4.728210123252e+03 1.690838452218e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 939524096 MDV= 586481114 LenX= 586481114 LenY= 586427773 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.61545951e+00 -9.71929807e-01 2.36584419e-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 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.037532375 0.072765592 -0.007474037 0.010668267 -0.004717341 -0.000781388 -0.005883282 -0.002266617 -0.009576585 0.002077947 -0.000990965 0.002813653 0.000295599 -0.002368845 -0.002527373 0.010753043 -0.021961874 -0.000497227 -0.003806238 -0.004672669 0.002187683 -0.000539679 -0.013871150 -0.000760203 0.002570861 -0.000511831 0.005674633 -0.007203098 0.002635490 0.000079679 0.002769017 -0.007918007 -0.000462276 -0.015747467 0.022121987 -0.002407387 0.037055854 -0.063213129 0.009692418 -0.007681824 0.007058543 0.003748406 -0.002013467 0.009910743 0.000783953 -0.005576931 0.007187211 0.000855170 0.001734923 -0.013798305 -0.001752076 -0.000576663 0.005197653 0.000389219 0.008102077 -0.010590080 -0.001752162 0.000296341 -0.001835057 0.001638047 0.001118275 0.002046093 -0.000568112 -0.000093836 0.001771475 0.000742298 -0.001558992 -0.000382435 0.001537455 -0.000059383 0.000788676 -0.006438044 0.000168057 0.001896893 0.001936550 -0.001150520 0.000689936 -0.001554507 0.004628548 0.000043978 0.002357679 -0.001807068 0.003341236 0.002556760 -0.003189060 -0.007392830 -0.000491856 0.000193571 0.001836479 -0.001142400 -0.000677563 0.001294188 0.001008184 0.002015838 -0.000634463 -0.006328853 -0.003186685 -0.006623104 0.002242193 0.002147092 -0.000628741 0.001036787 0.002444796 -0.003202939 -0.000670915 0.003427821 0.005504321 0.000901929 0.000625902 0.007910745 -0.003972278 0.004297087 0.006970936 0.000911927 0.000893216 0.006608207 0.006063055 0.072765592 0.011534516 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -809.180011899804 -809.180041147288 -0.000029247484 -809.180022238918 0.000018908370 -809.180048594444 -0.000026355525 -809.180049260312 -0.000000665869 -809.180049343926 -0.000000083613 -809.180049352505 -0.000000008580 -809.180049352913 -0.000000000407 -809.180049352951 -0.000000000038 -809.180049352947 0.000000000004 -809.180049353 10 8.050431644020e+02 -4.695063225658e+03 1.674771987576e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 939524096 MDV= 586481114 LenX= 586481114 LenY= 586427773 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804622 -18.731010 -9.976072 -9.965333 -9.960135 -9.930080 -9.926475 -9.924888 -9.919873 -9.916986 -9.915917 -9.907495 -9.907266 -9.902484 -9.901840 -9.896632 -9.895554 -9.890878 -9.874161 -0.980120 -0.922026 -0.803114 -0.771299 -0.728046 -0.715741 -0.692397 -0.684556 -0.651335 -0.642824 -0.615794 -0.599518 -0.572113 -0.555135 -0.537340 -0.530348 -0.488650 -0.479114 -0.452089 -0.445524 -0.439038 -0.422882 -0.417513 -0.414331 -0.406267 -0.385826 -0.382721 -0.380411 -0.372651 -0.371215 -0.362093 -0.354088 -0.344366 -0.342008 -0.332444 -0.327051 -0.324886 -0.320865 -0.318579 -0.308669 -0.301633 -0.290787 -0.286208 -0.277345 -0.272471 -0.265261 -0.239393 -0.228883 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0.970177 0.985978 0.994410 1.006736 1.013904 1.020597 1.031993 1.040328 1.062560 1.078338 1.087109 1.100804 1.110054 1.122426 1.127415 1.138743 1.149082 1.169462 1.194276 1.203653 1.211891 1.235466 1.256683 1.276984 1.284176 1.324839 1.335879 1.375738 1.395729 1.449013 1.482323 1.534204 1.712530 1.775806 22.307773 22.476871 22.503083 22.536309 22.564289 22.586142 22.607152 22.622405 22.649668 22.662127 22.690156 22.696000 22.718407 22.731382 22.736914 22.771693 22.803935 41.546546 41.577958 29.116399 29.117322 15.956426 15.955751 15.958258 15.953764 15.954255 15.958399 15.952977 15.953847 15.953917 15.952708 15.956134 15.956799 15.956804 15.952197 15.956505 15.955980 15.956818 2.544151 2.605975 1.441156 1.461657 1.463132 1.541012 1.566972 1.600237 1.537284 1.620274 1.381805 1.528365 1.469805 1.476083 1.564991 1.393506 1.635483 1.254319 1.240221 1.132743 1.451194 1.170705 1.152829 1.206873 1.218850 1.238419 1.288385 1.165986 1.153721 1.513577 1.107483 1.227309 1.311929 1.415651 1.363302 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80462 -18.73101 -9.97607 -9.96533 -9.96014 -9.93008 -9.92648 -9.92489 -9.91987 -9.91699 -9.91592 -9.90749 -9.90727 -9.90248 -9.90184 -9.89663 -9.89555 -9.89088 -9.87416 -0.98012 -0.92203 -0.80311 -0.77130 -0.72805 -0.71574 -0.69240 -0.68456 -0.65133 -0.64282 -0.61579 -0.59952 -0.57211 -0.55513 -0.53734 -0.53035 -0.48865 -0.47911 -0.45209 -0.44552 -0.43904 -0.42288 -0.41751 -0.41433 -0.40627 -0.38583 -0.38272 -0.38041 -0.37265 -0.37121 -0.36209 -0.35409 -0.34437 -0.34201 -0.33244 -0.32705 -0.32489 -0.32087 -0.31858 -0.30867 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-0.00292 -0.00031 0.01059 0.00198 0.00491 -0.01500 0.01861 0.00271 0.00514 0.04804 -0.00081 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13254 0.85915 0.97544 0.86842 1.28711 1.11064 0.96371 0.41019 0.27142 0.36283 1.13233 0.85936 0.94613 0.90022 0.99844 1.12810 1.30202 0.20297 0.31409 0.47520 1.17434 0.81385 0.71743 0.57259 0.87119 0.85443 0.85554 -0.02278 -0.00509 -0.07458 1.17430 0.81410 0.72022 0.67083 0.86201 0.89133 0.90435 0.07787 0.19174 0.20282 1.17429 0.81414 0.72016 0.66162 0.86502 0.89517 0.89821 0.07717 0.20707 0.20122 1.17447 0.81362 0.75901 0.44280 0.90953 0.92895 0.71108 -0.11509 -0.22790 0.19991 1.17429 0.81402 0.72267 0.57964 0.87164 0.85918 0.90300 0.04267 0.05973 0.13852 1.17422 0.81413 0.71935 0.67743 0.88254 0.88017 0.92395 0.13273 0.15631 0.22702 1.17425 0.81423 0.72201 0.73096 0.92895 0.91460 0.86232 0.24721 0.24136 0.14884 1.17430 0.81375 0.74399 0.50341 0.90287 0.91093 0.80590 -0.05463 -0.13443 0.22784 1.17441 0.81376 0.75444 0.42868 0.92218 0.90263 0.74706 -0.15569 -0.13775 0.20315 1.17434 0.81389 0.74259 0.63477 0.90547 0.93842 0.78712 0.14510 0.13694 0.26246 1.17463 0.81377 0.78790 0.38044 0.91545 0.87277 0.67279 0.02809 0.02419 0.18201 1.17424 0.81432 0.72382 0.70701 0.86341 0.93301 0.91210 0.16247 0.22671 0.22111 1.17437 0.81392 0.75062 0.57562 0.92463 0.93536 0.75096 0.06321 0.13354 0.23032 1.17429 0.81398 0.74340 0.58526 0.92627 0.91855 0.80096 0.11937 0.20811 0.25192 1.17448 0.81395 0.77725 0.32570 0.76144 0.96482 0.79910 -0.03852 -0.09273 0.19295 1.17430 0.81406 0.74310 0.55144 0.92245 0.91429 0.80599 0.06774 0.12215 0.28039 1.17435 0.81431 0.74881 0.68848 0.88393 0.78683 0.96431 0.18047 0.10750 0.18621 0.51385 0.27923 0.51220 0.27535 0.51319 0.26026 0.51389 0.26741 0.51144 0.25782 0.51255 0.25644 0.51146 0.25088 0.51250 0.25047 0.51199 0.26037 0.51096 0.26854 0.51358 0.24727 0.50709 0.23995 0.50991 0.27765 0.51153 0.27992 0.51755 0.24887 0.51190 0.22888 0.51520 0.23945 0.51150 0.26323 0.51268 0.23944 0.51161 0.26446 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 C C C C H H H H H H H H H H H H H H H H H H H H -0.241445 -0.258846 0.243053 -0.509589 -0.514066 0.403621 -0.165370 -0.587868 -0.784727 0.106072 0.347126 -0.541085 0.147963 -0.738201 -0.352552 -0.542122 0.321575 -0.395899 -0.535195 0.206924 0.212449 0.226559 0.218694 0.230743 0.231013 0.237669 0.237029 0.227643 0.220507 0.239152 0.252965 0.212440 0.208546 0.233574 0.259219 0.245349 0.225274 0.247876 0.223930 0.00000 1.67998845e+00 -1.07196044e+00 2.51594897e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2701 -2.7247 0.6395 5.1055 -109.1325 -114.0515 -114.6067 25.3259 -0.6172 1.6760 3.4644 -1.4546 -2.0098 25.3259 -0.6172 1.6760 158.0348 -22.5692 -9.7779 70.9294 8.8024 9.6706 -2.1631 1.8384 -0.2498 1.8254 -6064.1222 -1533.2175 -349.8759 473.8034 -1.4714 87.8472 5.8455 3.1947 -0.6370 -1404.0034 -1164.1109 -310.6862 16.5629 -11.7691 -23.3860 0 -809.1800494 6.747E-9 6.262E-5 2.5756918,-1.0814671,-1.4942247,18.8291553,-0.458846,1.2460682 C01 [X(C17H20O2)] 1.6799885 -1.0719604 0.2515949 @ 0.000054780 -0.000214952 0.000039153 -0.000156866 0.000043782 0.000053799 0.000034509 0.000051264 0.000145828 -0.000049149 -0.000070186 0.000004663 0.000063660 -0.000028712 0.000005290 -0.000069315 -0.000005608 0.000017993 0.000159302 0.000081640 0.000048668 -0.000003454 0.000129406 -0.000037275 -0.000013928 -0.000031300 -0.000127271 0.000022434 -0.000079695 0.000016083 -0.000017490 0.000006596 0.000002265 -0.000046538 0.000051668 -0.000115269 -0.000061618 0.000251559 0.000045069 -0.000002505 -0.000051948 -0.000020201 -0.000082708 0.000013668 0.000016594 0.000018451 -0.000263466 -0.000043598 0.000089362 0.000130417 -0.000012121 0.000182627 -0.000018598 0.000001580 0.000000371 0.000040162 -0.000020659 0.000020934 -0.000009091 -0.000014748 -0.000034203 -0.000017364 -0.000008328 -0.000028200 -0.000012465 -0.000021454 -0.000007856 -0.000001896 -0.000023088 -0.000065738 -0.000010707 -0.000030781 -0.000011504 -0.000047450 0.000016274 0.000011433 -0.000029700 0.000022987 0.000015267 -0.000007173 0.000013148 -0.000018839 0.000000459 0.000004796 0.000010813 0.000014917 0.000030685 0.000012244 -0.000010681 -0.000028633 -0.000044563 0.000001769 -0.000004597 -0.000008074 0.000039739 -0.000008039 -0.000012100 0.000007960 -0.000000244 -0.000036201 -0.000001577 0.000010266 0.000001053 0.000056070 0.000007003 0.000014835 -0.000007108 0.000008747 0.000020616 -0.000013926 0.000004410 0.000012387 0.000029435 -0.000000443 0.000025769 -0.000016908 0.000001449 236.1806999999999 AuxInfo=1/0/N:14,9,19,18,15,8,5,16,12,4,7,11,17,10,6,13,3,1,2/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:39O1OCCCC3CCCC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s3;s6;s8s10;s6;s1s7s12;s7;s10;s11;s2s16;s15s17;s2;s4;s4;s5;s5;s7;s8;s8;s9;s9;s9;s12;s14;s14;s14;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000290088 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.1806999999999 0 1 AuxInfo=1/0/N:14,9,19,18,15,8,5,16,12,4,7,11,17,10,6,13,3,1,2/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:39O1OCCCC3CCCC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s3;s6;s8s10;s6;s1s7s12;s7;s10;s11;s2s16;s15s17;s2;s4;s4;s5;s5;s7;s8;s8;s9;s9;s9;s12;s14;s14;s14;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26589.inp" -scrdir="/scratch/" chk=000290088-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 000290088 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 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000273 0.000066 0.027091 0.004804 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.017019e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1406.0680240507 230 536 230 69 69 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 0 236.1806999999999 AuxInfo=1/0/N:14,9,19,18,15,8,5,16,12,4,7,11,17,10,6,13,3,1,2/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:39O1OCCCC3CCCC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s3;s6;s8s10;s6;s1s7s12;s7;s10;s11;s2s16;s15s17;s2;s4;s4;s5;s5;s7;s8;s8;s9;s9;s9;s12;s14;s14;s14;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.883732 0.000000 4.272426 6.575645 0.000000 3.681620 8.005150 1.553368 0.000000 5.576526 6.184757 1.557340 2.518679 0.000000 3.665024 5.739032 1.538143 2.541204 2.511424 0.000000 2.459894 8.718296 2.605336 1.545104 3.926211 2.983984 0.000000 6.548795 4.898186 2.576662 3.914094 1.538073 2.994369 5.164796 0.000000 4.985329 6.859869 1.559966 2.556266 2.557429 2.522819 3.204304 3.055756 0.000000 4.894470 4.255276 2.583730 3.886709 2.893183 1.484012 4.465646 2.579229 3.258066 0.000000 6.170754 3.692514 2.956229 4.404243 2.544656 2.543695 5.340107 1.523037 3.477525 1.436300 0.000000 2.386859 6.594164 2.532011 2.831604 3.701839 1.380599 2.576210 4.357791 3.431482 2.509117 3.801746 0.000000 1.274127 8.051815 2.998967 2.522595 4.333374 2.528087 1.538923 5.325745 3.779202 3.890692 5.067366 1.471205 0.000000 2.864691 10.154654 3.972923 2.568345 5.073654 4.426310 1.542047 6.458470 4.590196 5.906388 6.750615 3.863639 2.552337 0.000000 5.168543 3.748444 3.895482 5.072443 4.309815 2.535777 5.356166 3.860748 4.426582 1.424908 2.446627 2.975604 4.434879 6.766785 0.000000 7.348360 2.379836 4.359271 5.810490 3.828651 3.827304 6.714359 2.523571 4.728000 2.462382 1.407878 4.962979 6.323342 8.133789 2.798208 0.000000 7.518906 1.399224 5.241318 6.651896 4.987130 4.343598 7.323874 3.838683 5.598986 2.859629 2.459381 5.207193 6.659509 8.761682 2.432549 1.413387 0.000000 6.536625 2.497853 5.055276 6.340860 5.185875 3.837586 6.734309 4.369880 5.473339 2.481941 2.847536 4.375315 5.837358 8.152897 1.404432 2.449070 1.419696 0.000000 9.406292 1.466961 7.653530 9.035164 7.432066 6.622736 9.577086 6.239503 7.936179 5.167911 4.911235 7.261652 8.727974 11.003312 4.297883 3.724306 2.453804 2.895024 0.000000 4.568690 8.701148 2.181994 1.108346 2.813408 3.491362 2.181692 4.237348 2.717578 4.732718 5.023951 3.902418 3.484301 2.802588 5.999991 6.414638 7.389052 7.212262 9.815767 0.000000 3.826753 8.094971 2.178887 1.109953 2.628896 2.864313 2.165325 4.093905 3.501853 4.098112 4.573112 3.055392 2.805600 2.773998 5.249638 5.932722 6.767243 6.478198 9.118748 1.780915 0.000000 5.494537 6.334165 2.178974 2.709762 1.108278 2.747328 4.094521 2.174510 3.509686 3.127692 2.898168 3.725951 4.345175 5.068343 4.436011 4.087390 5.155188 5.303903 7.531598 3.154878 2.347274 0.000000 6.209348 7.057933 2.184649 2.725910 1.107723 3.472934 4.231082 2.181461 2.800096 3.958141 3.491808 4.579901 4.965755 5.192035 5.381772 4.679861 5.932098 6.229461 8.366170 2.563688 2.892044 1.782495 0.000000 2.935185 8.888521 2.859269 2.174363 4.313205 3.317839 1.112413 5.398084 2.872378 4.717906 5.570714 3.023238 2.128755 2.161030 5.566897 6.915693 7.509596 6.918702 9.735404 2.509352 3.081475 4.728404 4.542188 0.000000 7.422394 4.915022 3.526974 4.694678 2.182604 3.933138 6.047818 1.106315 4.100256 3.399771 2.162253 5.249541 6.220963 7.238954 4.556894 2.689747 4.071741 4.845662 6.324200 4.941457 4.682655 2.450873 2.573599 6.373509 0.000000 7.057174 5.182855 2.933564 4.309804 2.178651 3.551258 5.501467 1.109055 2.819518 3.178160 2.153515 4.922693 5.810003 6.830039 4.387539 2.924209 4.225117 4.826721 6.540413 4.447695 4.715262 3.082565 2.446203 5.522538 1.767496 0.000000 5.652229 6.043149 2.221332 3.529475 2.861905 2.747727 4.170420 2.761922 1.103909 2.959778 2.971815 3.818561 4.476899 5.621114 4.012281 4.027016 4.862607 4.856761 7.123185 3.765127 4.365455 3.868345 3.236716 3.822462 3.821200 2.303418 0.000000 4.477895 7.459670 2.212448 2.787872 3.525941 2.822602 2.862682 4.085604 1.103963 3.739224 4.270202 3.321280 3.407141 4.230705 4.685610 5.489667 6.171995 5.826271 8.403223 3.003074 3.843522 4.360912 3.790857 2.207739 5.156140 3.867464 1.776298 0.000000 5.752300 7.588489 2.201092 2.828948 2.768291 3.488213 3.653130 3.362857 1.106548 4.204857 4.165712 4.397255 4.553006 4.815559 5.449652 5.373735 6.395348 6.428361 8.754770 2.535947 3.765052 3.777678 2.554146 3.286216 4.260140 2.939968 1.790928 1.790875 0.000000 2.562420 6.392032 3.544139 3.905120 4.571177 2.165050 3.535580 5.017920 4.380381 2.764149 4.171216 1.096230 2.159343 4.677558 2.681757 5.113816 5.063628 4.007108 6.855442 4.988109 4.005437 4.494148 5.530805 3.951769 5.848729 5.631860 4.597914 4.225734 5.400733 0.000000 2.564650 10.701721 4.781633 3.519409 6.009150 5.000754 2.185782 7.319531 5.283201 6.465658 7.455653 4.189001 2.732290 1.102452 7.150675 8.806243 9.303018 8.554385 11.442024 3.831607 3.756357 6.012879 6.207251 2.535720 8.152362 7.676150 6.261423 4.736927 5.601993 4.828503 0.000000 3.120001 10.236333 4.255651 2.795953 5.116473 4.637792 2.192984 6.558647 5.170534 6.062930 6.864904 4.068707 2.885414 1.105914 6.925554 8.225116 8.861904 8.282141 11.089306 3.108319 2.542631 4.874905 5.256539 3.090573 7.216811 7.078326 6.175925 4.991562 5.400542 4.807287 1.781392 0.000000 3.916774 10.766855 4.318595 2.869389 5.310909 5.076845 2.192987 6.736195 4.717333 6.543099 7.233816 4.728860 3.508833 1.105376 7.523196 8.638926 9.386465 8.887601 11.699541 2.656329 3.195982 5.414304 5.200304 2.474539 7.488639 6.986502 5.806004 4.383039 4.691859 5.629419 1.798190 1.791558 0.000000 4.526317 4.636070 4.250663 5.201999 4.953125 2.752573 5.170221 4.753587 4.776913 2.182080 3.443318 2.658082 4.018804 6.508556 1.094187 3.891984 3.414452 2.146645 4.938072 6.202658 5.395292 5.032971 6.014689 5.366256 5.517412 5.266176 4.504957 4.799464 5.860211 2.034832 6.732451 6.698309 7.354907 0.000000 8.314935 2.553450 4.996912 6.437061 4.193508 4.718329 7.485638 2.724858 5.283518 3.460088 2.178192 5.933429 7.238831 8.872911 3.893439 1.095462 2.159462 3.431192 4.017444 6.909618 6.535386 4.471575 4.862811 7.678596 2.515446 2.962298 4.549658 6.150589 5.751894 6.158105 9.616974 8.941622 9.291824 4.987072 0.000000 6.969044 2.796311 6.016888 7.235026 6.244826 4.700577 7.476258 5.463348 6.400609 3.462347 3.940972 5.009737 6.433710 8.862048 2.165121 3.450033 2.197872 1.093664 2.600255 8.150839 7.364382 6.324417 7.299612 7.640473 5.921700 5.895303 5.781990 6.638870 7.394378 4.438586 9.161176 8.995170 9.656663 2.457507 4.344765 0.000000 9.130001 2.133615 7.758953 9.034880 7.568651 6.605145 9.516651 6.521529 8.226239 5.209788 5.135042 7.093601 8.550219 10.874772 4.218677 4.085671 2.772917 2.878454 1.106898 9.891777 9.012624 7.521213 8.563327 9.774782 6.596624 6.982670 7.521250 8.663228 9.098235 6.570126 11.275394 10.877980 11.643892 4.732051 4.507729 2.402122 0.000000 10.488345 2.048851 8.565690 9.974439 8.225386 7.616678 10.587854 6.943337 8.812347 6.143641 5.726787 8.316311 9.784948 12.018100 5.361725 4.428280 3.326909 3.966091 1.099533 10.711358 10.043792 8.326554 9.104468 10.741748 6.902937 7.189490 7.956910 9.330690 9.569672 7.938060 12.489081 12.090334 12.686734 6.033706 4.479301 3.694342 1.805009 0.000000 9.253376 2.134341 7.711333 9.105478 7.688453 6.632591 9.510442 6.534548 7.832473 5.233060 5.153561 7.190193 8.625748 10.968754 4.233847 4.100674 2.783742 2.885683 1.107003 9.893262 9.301524 7.896626 8.629081 9.561273 6.783225 6.724342 6.977260 8.177929 8.695357 6.745691 11.332022 11.151763 11.667286 4.734438 4.522054 2.388261 1.810282 1.804587 0.000000 C17H20O2 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 0 236.1806999999999 AuxInfo=1/0/N:14,9,19,18,15,8,5,16,12,4,7,11,17,10,6,13,3,1,2/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:39O1OCCCC3CCCC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s3;s6;s8s10;s6;s1s7s12;s7;s10;s11;s2s16;s15s17;s2;s4;s4;s5;s5;s7;s8;s8;s9;s9;s9;s12;s14;s14;s14;s15;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8680214 0.1982007 0.1691151 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= 11935 NPrTT= 60490 LenC2= 10619 LenP2D= 34605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 3.82D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 223 223 223 223 223 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -808.827252665812 -808.924022013669 -0.096769347857 -808.834114386915 0.089907626754 -808.827119163044 0.006995223871 -808.827218231668 -0.000099068624 -807.399383498165 1.427834733502 -808.955011399134 -1.555627900969 -809.140685826580 -0.185674427446 -809.174239284581 -0.033553458001 -809.178592680793 -0.004353396213 -809.179970441226 -0.001377760433 -809.180039783632 -0.000069342406 -809.180046982048 -0.000007198415 -809.180048280572 -0.000001298524 -809.180048388062 -0.000000107490 -809.180048415809 -0.000000027746 -809.180048417150 -0.000000001342 -809.180048417451 -0.000000000301 -809.180048417455 -0.000000000005 -809.180048417496 -0.000000000040 -809.180048417 20 8.050431821923e+02 -4.695063209501e+03 1.674771954840e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206447. IVT= 180472 IEndB= 180472 NGot= 939524096 MDV= 586480730 LenX= 586480730 LenY= 586427389 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= 26565 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037443. 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= 26565 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= 1.11D-14 1.00D-09 XBig12= 9.64D+02 2.73D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 2.54D+02 2.81D+00. 117 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 9.68D-01 8.09D-02. 117 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 4.27D-04 2.08D-03. 65 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 5.64D-08 1.63D-05. 6 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 8.61D-12 2.58D-07. 1 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 2.86D-15 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 540 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.093 -15.070 189.804 -1.428 -1.745 113.196 590.214 -101.341 407.298 -4.689 -2.546 191.327 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3453.200S 2018-04-12T18:14:12.000+02:00 -18.80462 -18.73101 -9.97607 -9.96533 -9.96014 -9.93008 -9.92647 -9.92489 -9.91987 -9.91699 -9.91592 -9.90749 -9.90726 -9.90248 -9.90184 -9.89663 -9.89555 -9.89088 -9.87416 -0.98012 -0.92203 -0.80311 -0.77130 -0.72805 -0.71574 -0.69240 -0.68456 -0.65134 -0.64282 -0.61579 -0.59952 -0.57211 -0.55513 -0.53734 -0.53035 -0.48865 -0.47911 -0.45209 -0.44552 -0.43904 -0.42288 -0.41751 -0.41433 -0.40627 -0.38583 -0.38272 -0.38041 -0.37265 -0.37122 -0.36209 -0.35409 -0.34437 -0.34201 -0.33244 -0.32705 -0.32489 -0.32086 -0.31858 -0.30867 -0.30163 -0.29079 -0.28621 -0.27735 -0.27247 -0.26526 -0.23939 -0.22888 -0.19246 -0.18032 -0.09335 -0.04730 -0.01989 0.02923 0.03407 0.07469 0.08261 0.08714 0.09427 0.09476 0.09846 0.11064 0.11674 0.12258 0.12750 0.13390 0.14123 0.14451 0.14515 0.15107 0.15352 0.15999 0.16649 0.17044 0.18125 0.18302 0.18575 0.18651 0.19136 0.19506 0.19976 0.20055 0.21081 0.21799 0.22261 0.22606 0.22924 0.23872 0.24494 0.25271 0.26294 0.26940 0.27830 0.28201 0.28793 0.29457 0.29636 0.29978 0.31029 0.31466 0.32395 0.33462 0.33982 0.34178 0.34916 0.35339 0.36623 0.37008 0.37419 0.38150 0.38587 0.38747 0.39636 0.39947 0.40653 0.41451 0.42397 0.43021 0.43427 0.44351 0.44484 0.45689 0.46977 0.48236 0.48632 0.49317 0.50630 0.51269 0.53168 0.53577 0.55002 0.55742 0.56072 0.57106 0.60747 0.61682 0.62496 0.63872 0.64457 0.65948 0.67795 0.69296 0.71349 0.73585 0.74182 0.75681 0.78121 0.80008 0.81986 0.82388 0.85949 0.86769 0.87872 0.89066 0.90193 0.91914 0.93613 0.95171 0.97018 0.98598 0.99441 1.00673 1.01390 1.02060 1.03199 1.04033 1.06256 1.07834 1.08711 1.10081 1.11005 1.12243 1.12741 1.13875 1.14908 1.16946 1.19428 1.20365 1.21189 1.23546 1.25669 1.27698 1.28418 1.32484 1.33588 1.37573 1.39573 1.44901 1.48233 1.53420 1.71254 1.77581 22.30777 22.47687 22.50308 22.53631 22.56429 22.58614 22.60715 22.62240 22.64967 22.66213 22.69016 22.69600 22.71841 22.73138 22.73691 22.77169 22.80393 41.54655 41.57796 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 C C C C H H H H H H H H H H H H H H H H H H H H -0.241442 -0.258853 0.243127 -0.509553 -0.514136 0.403558 -0.165324 -0.587846 -0.784725 0.105990 0.347201 -0.541059 0.147921 -0.738145 -0.352564 -0.542103 0.321616 -0.395917 -0.535196 0.206913 0.212436 0.226574 0.218701 0.230720 0.231008 0.237662 0.237023 0.227636 0.220501 0.239139 0.252952 0.212426 0.208538 0.233575 0.259220 0.245344 0.225274 0.247877 0.223927 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C C C C C C C C C C C -0.241442 -0.258853 0.243127 -0.090204 -0.068861 0.403558 0.065396 -0.119176 -0.099564 0.105990 0.347201 -0.301919 0.147921 -0.064229 -0.118988 -0.282882 0.321616 -0.150573 0.161882 0.00000 -1.65776964e+00 1.10491163e+00 2.56806788e-01 3.20092792e+02 -1.50703615e+01 1.89803967e+02 -1.42813939e+00 -1.74468637e+00 1.13196459e+02 -7.8699 -5.7663 0.0002 0.0008 0.0009 5.9332 27.2520 55.3759 86.4706 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 27.1374 55.3640 86.4625 110.5526 122.2779 139.9258 166.9628 177.5902 205.4362 211.0274 228.2025 244.8849 256.8180 269.9403 297.5585 312.3605 318.0300 341.5244 367.1633 380.3234 411.1356 442.8179 460.7041 501.3045 530.6913 549.3015 574.0533 611.8438 625.4885 653.5421 663.7916 693.3685 710.5352 748.6689 759.5525 814.5376 825.8883 864.6275 876.3467 893.4754 896.7306 904.0584 929.3986 941.6223 949.8733 963.4698 990.5148 1001.9724 1034.2880 1037.0715 1074.9479 1102.0883 1111.7260 1117.2278 1140.4540 1146.2080 1165.1942 1181.4587 1183.9797 1193.0178 1228.1601 1231.3952 1236.3233 1254.8085 1256.8410 1272.2108 1286.6864 1313.5847 1330.5752 1337.1760 1344.9416 1359.9772 1379.9459 1384.2247 1389.2614 1434.7904 1440.9203 1451.1909 1453.6800 1464.7838 1467.9169 1468.4366 1471.3228 1473.0097 1479.4235 1487.9870 1491.3478 1555.0968 1567.0928 1588.0458 1626.1719 2946.4163 2963.1207 2965.3756 2970.2425 2975.8026 2978.4617 2983.8186 3021.9221 3025.9662 3039.2865 3055.7291 3072.8874 3074.1900 3081.1554 3101.5127 3129.4321 3133.4485 3143.7019 3147.9238 3169.3308 3.8139 4.8260 3.2976 3.4070 3.8762 3.4385 1.6780 1.2410 2.4900 1.5611 1.3425 2.7084 4.6523 1.7103 3.1163 3.0571 3.3527 2.9835 3.2709 3.5502 3.9402 2.7938 3.9956 4.1241 3.8996 4.0676 3.5995 4.3298 4.3538 4.0564 2.8145 2.7975 5.6480 3.2905 2.9213 1.5318 2.8458 1.8741 2.8700 1.5691 1.7064 1.7666 2.2830 1.7815 1.4067 2.0044 1.6346 4.4837 1.7425 1.8230 2.0957 2.1645 1.2594 2.1219 1.7166 1.4358 1.8915 1.4684 1.9801 1.6761 1.7105 1.8480 2.5796 2.6344 1.8976 1.4295 1.4651 1.7564 1.8211 1.4763 1.8033 1.6369 3.5377 1.2855 1.3654 1.4727 2.3838 1.0932 1.1112 1.0622 1.0504 1.0692 1.0772 1.0873 1.0691 1.4361 1.5259 8.3415 7.2069 6.6338 6.9765 1.0794 1.0606 1.0327 1.0633 1.0524 1.0450 1.0365 1.1012 1.0954 1.1025 1.1042 1.0989 1.0998 1.0993 1.0986 1.0998 1.0901 1.0915 1.0866 1.0956 0.0017 0.0087 0.0145 0.0245 0.0341 0.0397 0.0276 0.0231 0.0619 0.0410 0.0412 0.0957 0.1808 0.0734 0.1626 0.1757 0.1998 0.2050 0.2598 0.3026 0.3924 0.3228 0.4997 0.6106 0.6471 0.7231 0.6989 0.9550 1.0036 1.0208 0.7307 0.7924 1.6800 1.0866 0.9930 0.5988 1.1436 0.8255 1.2986 0.7380 0.8085 0.8507 1.1619 0.9306 0.7478 1.0962 0.9449 2.6521 1.0983 1.1552 1.4268 1.5490 0.9171 1.5605 1.3154 1.1114 1.5130 1.2076 1.6354 1.4056 1.5201 1.6510 2.3231 2.4440 1.7661 1.3632 1.4291 1.7856 1.8996 1.5553 1.9218 1.7838 3.9692 1.4513 1.5526 1.7862 2.9161 1.3564 1.3835 1.3427 1.3335 1.3584 1.3739 1.3900 1.3787 1.8734 1.9996 11.8853 10.4277 9.8569 10.8698 5.5211 5.4865 5.3503 5.5269 5.4907 5.4622 5.4373 5.9252 5.9095 6.0005 6.0747 6.1138 6.1240 6.1486 6.2264 6.3459 6.3062 6.3555 6.3441 6.4839 2.3282 0.4626 6.6905 2.5439 1.1447 0.6415 0.0355 0.1592 0.9152 0.4888 0.1190 3.3296 3.6909 0.9482 4.4967 1.7312 2.9062 6.9549 6.1931 5.5312 0.6786 6.9547 1.1323 0.0362 4.7165 7.7440 8.5787 13.3701 2.1520 0.4640 1.4979 1.0179 2.4916 0.1328 9.2348 41.5031 0.3538 5.5816 2.3545 26.8583 6.0724 19.4597 0.1564 1.1295 0.8174 4.4300 3.2552 69.1395 3.3224 0.7489 16.6964 16.1924 0.1639 49.9790 9.0630 12.8344 3.9850 49.0842 5.5761 47.8697 22.1622 58.0320 253.7916 32.1926 136.1458 7.9007 8.8553 55.1569 15.1730 0.2757 9.4990 8.3348 10.1595 43.7348 34.0894 12.0605 0.5449 7.1817 13.9997 8.4867 14.0934 17.6430 8.4718 62.5793 12.3648 9.7634 57.7952 185.7695 18.5861 434.2592 109.6801 5.3779 27.2502 79.1344 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