Gaussian 09 GINC-KIMIK2029 CBGUSER 000217425 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.16599999999988 0 1 AuxInfo=1/0/N:14,11,18,10,16,13,17,5,8,12,6,9,15,7,4,3,1,2/CRV:5.3,6.3,7.3,10.3,12.3,13.3/rA:41OONCCCCCC3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s1s4;s3s5;s4;s7;s3;s9;s9;s10;s2s12;s13;s15s16;s2;s5;s5;s6;s6;s7;s8;s8;s10;s10;s11;s11;s11;s12;s13;s1;s14;s14;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19918.inp" -scrdir="/scratch/" chk=000217425.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 000217425 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 18 18 18 7 33 15 18 6 8 11 5 6 7 9 8 19 20 21 22 10 23 24 25 12 13 14 26 27 28 29 30 15 31 16 32 34 35 36 17 17 37 38 39 40 41 1.4474 0.9833 1.3775 1.4486 1.4996 1.5004 1.4926 1.5523 1.5664 1.5651 1.5206 1.5389 1.1013 1.108 1.1136 1.1075 1.5336 1.1143 1.1046 1.1115 1.4058 1.4003 1.5244 1.1073 1.1133 1.1016 1.0998 1.102 1.3964 1.0921 1.4024 1.0901 1.0951 1.098 1.0964 1.4113 1.3891 1.0903 1.0858 1.0936 1.0972 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 7 15 6 6 8 5 5 5 6 6 7 4 4 4 8 8 19 3 3 3 4 4 21 1 1 1 4 4 10 3 3 3 5 5 24 4 4 12 7 7 7 14 14 26 3 3 3 28 28 29 9 9 15 9 9 16 10 10 10 34 34 35 2 2 12 13 13 17 15 15 16 2 2 2 39 39 40 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 18 18 18 33 18 8 11 11 6 7 9 7 9 9 8 19 20 19 20 20 4 21 22 21 22 22 4 10 23 10 23 23 5 24 25 24 25 25 12 13 13 14 26 27 26 27 27 28 29 30 29 30 30 15 31 31 16 32 32 34 35 36 35 36 36 12 17 17 17 37 37 16 38 38 39 40 41 40 41 41 109.9748 117.8344 106.1025 111.6323 111.7362 104.1223 107.0587 114.6543 109.999 108.5662 112.1117 105.1299 112.4102 111.3035 112.1902 110.3456 105.5776 109.547 106.6566 112.4971 110.9126 111.1262 105.9698 110.8937 104.1244 106.7403 113.8181 108.9894 111.9828 107.7068 112.3808 106.5896 112.2378 111.1133 106.7012 118.6633 122.0417 119.2639 112.1346 110.6258 108.2546 110.3128 109.8033 105.4715 108.8726 114.9717 108.8742 108.5558 106.8929 108.3782 119.1567 119.3482 121.48 120.6881 120.1608 119.1508 112.0973 111.1538 111.0131 107.699 107.4509 107.2013 125.2839 112.6551 122.0609 120.91 119.4319 119.6581 117.9181 119.8087 122.2731 110.1885 101.8301 110.4361 111.1679 111.6789 111.1324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 18 18 15 15 15 8 8 8 11 11 11 6 6 6 11 11 11 6 6 6 8 8 8 6 6 6 7 7 7 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 6 6 6 9 9 9 5 5 6 6 7 7 4 4 4 19 19 19 20 20 20 1 1 1 4 4 4 23 23 23 4 4 13 13 4 4 12 12 7 7 7 26 26 26 27 27 27 9 9 31 31 9 9 32 32 2 2 12 12 13 13 37 37 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 7 7 7 15 15 18 18 18 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 4 10 23 12 17 39 40 41 4 21 22 4 21 22 5 24 25 5 24 25 28 29 30 28 29 30 8 19 20 8 19 20 8 19 20 3 21 22 3 21 22 3 21 22 1 10 23 1 10 23 1 10 23 12 13 12 13 12 13 3 24 25 3 24 25 3 24 25 14 26 27 14 26 27 14 26 27 15 31 15 31 16 32 16 32 34 35 36 34 35 36 34 35 36 2 17 2 17 17 37 17 37 16 38 16 38 15 38 15 38 64.2149 -172.9794 -54.3746 1.227 -178.8292 -63.9122 178.0465 59.9385 10.4817 -109.6234 134.6075 -111.4662 128.4287 12.6596 -23.9528 -148.0849 95.3659 97.9288 -26.2034 -142.7525 -178.623 59.3589 -62.4291 62.7361 -59.2821 178.93 -20.6277 -142.9516 98.8456 95.8657 -26.4582 -144.661 -139.1 98.5761 -19.6267 6.6215 124.0913 -118.3019 -107.8018 9.668 127.2749 129.187 -113.3432 4.2636 -161.0702 81.9272 -43.8497 -48.5333 -165.5359 68.6872 72.3708 -44.6318 -170.4087 -170.2035 11.8429 73.8605 -104.0932 -47.8676 134.1787 28.1678 152.3864 -88.2277 150.6338 -85.1476 34.2384 -91.9419 32.2767 151.6626 94.1144 -142.2759 -27.1706 -145.0171 -21.4074 93.6979 -20.8389 102.7708 -142.1239 -178.5767 2.8165 -0.5651 -179.1719 178.297 -1.5215 0.3552 -179.4633 63.155 -57.4374 -176.6677 -60.6299 178.7777 59.5473 -176.4547 62.9529 -56.2774 -179.5354 0.5258 -0.9594 179.1018 -0.0866 179.9224 179.7337 -0.2573 179.7988 -0.1014 -0.2553 179.8444 0.031 179.9287 -179.978 -0.0804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 246 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 41 41 41 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= 59787 LenC2= 11051 LenP2D= 35870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.61D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00298 0.00369 0.00450 0.00476 0.00495 0.00692 0.01024 0.01126 0.01776 0.01965 0.02033 0.02048 0.02055 0.02089 0.02116 0.02118 0.02150 0.02183 0.02241 0.02532 0.03658 0.04187 0.04540 0.04642 0.04860 0.04951 0.05116 0.05260 0.05555 0.05645 0.05678 0.05942 0.06335 0.06618 0.06725 0.07236 0.07437 0.08040 0.08311 0.08398 0.08761 0.08970 0.09778 0.09925 0.10239 0.10591 0.12425 0.13558 0.14240 0.15657 0.15860 0.15961 0.15983 0.15989 0.15998 0.16000 0.16005 0.16008 0.16040 0.16057 0.16101 0.16134 0.16651 0.17812 0.18858 0.19692 0.21051 0.22002 0.22034 0.23495 0.24027 0.24441 0.25153 0.25625 0.26652 0.26967 0.28107 0.29850 0.30110 0.30929 0.31050 0.32045 0.32246 0.32285 0.32347 0.32547 0.32827 0.32903 0.33074 0.33218 0.33396 0.33466 0.33523 0.33634 0.33710 0.33904 0.34002 0.34066 0.34186 0.34280 0.34376 0.34469 0.34776 0.35210 0.35293 0.38595 0.38617 0.40344 0.41634 0.42492 0.44726 0.45597 0.46233 0.47070 0.49445 0.50695 RFO step: Lambda=-2.45166634D-08. 1 2 0.00106140 0.00000080 0.00000096 0.00000069 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.80213 1.87119 2.65790 2.76716 2.80464 2.81429 2.80699 2.97007 3.02618 2.98821 2.91026 2.94541 2.08776 2.08356 2.10017 2.08156 2.90458 2.10813 2.08455 2.09460 2.69025 2.67825 2.91466 2.09186 2.08885 2.08707 2.10792 2.08629 2.67060 2.06456 2.67689 2.06723 2.09242 2.08554 2.08855 2.67777 2.65667 2.07105 2.06742 2.09389 2.07891 2.09247 1.90132 2.04995 1.79160 1.98412 1.98309 1.77763 1.89304 2.00287 1.89718 1.96256 1.92326 1.82516 1.96620 1.93503 1.96303 1.89617 1.87789 1.89616 1.87110 1.93041 1.91350 1.96523 1.88513 1.95711 1.83935 1.89646 2.00258 1.85792 1.90875 1.83619 1.93736 1.89357 1.98128 1.92999 1.88409 2.07371 2.14563 2.06284 1.96460 1.90458 1.88531 1.92428 1.92108 1.86067 1.90102 2.00041 1.90338 1.89217 1.88051 1.88289 2.10747 2.07257 2.10194 2.10623 2.10518 2.07169 1.94392 1.92350 1.93787 1.88685 1.88012 1.88970 2.16706 2.01009 2.10602 2.11188 2.08750 2.08380 2.07161 2.07974 2.13178 1.94405 1.83515 1.94331 1.91301 1.91023 1.91681 1.29736 -2.79565 -0.75148 0.03321 -3.10433 -1.09974 3.11272 1.03784 0.58599 -1.48060 2.75131 -1.56345 2.65315 0.60187 -0.73446 -2.88440 1.33132 1.41567 -0.73427 -2.80173 3.11570 0.99296 -1.11951 1.07495 -1.04778 3.12293 -0.23368 -2.37077 1.80680 1.76553 -0.37155 -2.47717 -2.35881 1.78729 -0.31833 -0.20927 1.83034 -2.35373 -2.20543 -0.16582 1.93330 1.94345 -2.30013 -0.20101 -2.83940 1.34612 -0.76767 -0.92001 -3.01767 1.15172 1.23795 -0.85971 -2.97350 2.90611 -0.28478 0.88507 -2.30581 -1.23442 1.85788 0.60727 2.72884 -1.43384 2.74643 -1.41519 0.70531 -1.45982 0.66175 2.78225 1.19701 -2.94394 -0.92761 -2.92451 -0.78227 1.23406 -0.83882 1.30342 -2.96344 3.10989 0.02069 0.01524 -3.07396 -3.11645 0.01150 -0.02386 3.10409 1.10106 -0.99307 -3.08686 -1.03008 -3.12421 1.06519 -3.07794 1.11111 -0.98267 -3.13096 0.00637 -0.04265 3.09468 0.01110 -3.13539 -3.11711 0.01958 3.11831 -0.01209 -0.01939 3.13340 0.01076 3.14080 -3.12595 0.00410 0.00004 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 -0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00001 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 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 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0.00047 -0.00011 -0.00008 -0.00012 -0.00012 -0.00010 -0.00013 0.00012 0.00013 0.00014 0.00019 0.00020 0.00021 0.00033 0.00030 0.00026 0.00025 0.00022 0.00018 0.00030 0.00027 0.00023 -0.00041 -0.00041 -0.00046 -0.00033 -0.00032 -0.00038 -0.00034 -0.00034 -0.00039 0.00026 0.00025 0.00019 0.00020 0.00019 0.00013 0.00020 0.00019 0.00013 0.00012 0.00018 0.00009 0.00015 0.00012 0.00018 -0.00015 -0.00013 -0.00015 -0.00013 -0.00011 -0.00013 -0.00013 -0.00011 -0.00013 0.00011 0.00016 0.00012 0.00008 0.00014 0.00010 0.00013 0.00018 0.00014 0.00003 0.00010 -0.00003 0.00005 -0.00002 -0.00009 0.00004 -0.00004 0.00017 0.00014 0.00016 0.00014 0.00012 0.00014 0.00012 0.00010 0.00011 0.00001 0.00003 -0.00007 -0.00005 -0.00003 0.00002 0.00004 0.00009 -0.00001 -0.00004 -0.00003 -0.00005 0.00003 0.00006 -0.00003 0.00000 0.00011 -0.00004 0.00004 -0.00001 0.00007 -0.00003 0.00010 0.00007 -0.00010 -0.00006 0.00010 0.00014 0.00001 -0.00006 -0.00004 -0.00002 0.00002 -0.00004 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00005 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00009 -0.00009 -0.00019 -0.00013 0.00003 0.00003 0.00015 -0.00006 -0.00015 0.00000 0.00007 -0.00012 0.00013 -0.00013 0.00007 -0.00001 -0.00003 0.00007 -0.00001 -0.00012 0.00008 0.00002 -0.00014 0.00012 -0.00001 -0.00005 0.00001 0.00008 0.00013 0.00001 -0.00006 0.00000 -0.00009 0.00001 -0.00014 0.00017 -0.00003 0.00000 0.00006 -0.00012 0.00008 0.00000 -0.00002 -0.00002 -0.00010 -0.00005 0.00006 0.00006 0.00006 0.00001 -0.00007 0.00006 0.00001 0.00008 -0.00009 0.00002 -0.00004 0.00004 0.00003 0.00000 -0.00004 -0.00006 0.00002 0.00004 0.00002 -0.00001 -0.00001 -0.00004 0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00004 0.00003 0.00318 0.00312 0.00327 -0.00060 -0.00051 0.00026 0.00023 0.00021 0.00064 0.00077 0.00071 0.00098 0.00110 0.00104 0.00009 0.00001 0.00003 -0.00028 -0.00036 -0.00035 -0.00049 -0.00048 -0.00045 -0.00014 -0.00013 -0.00010 0.00109 0.00127 0.00127 0.00104 0.00122 0.00122 0.00117 0.00135 0.00135 -0.00108 -0.00109 -0.00110 -0.00110 -0.00111 -0.00112 -0.00096 -0.00097 -0.00098 0.00028 0.00027 0.00019 0.00030 0.00028 0.00021 0.00007 0.00006 -0.00002 0.00051 0.00058 0.00048 0.00054 0.00066 0.00072 -0.00076 -0.00067 -0.00072 -0.00094 -0.00085 -0.00090 -0.00098 -0.00089 -0.00094 0.00017 0.00031 0.00025 0.00004 0.00018 0.00012 0.00008 0.00022 0.00016 0.00015 0.00017 0.00009 0.00011 -0.00015 -0.00029 -0.00010 -0.00023 0.00008 0.00006 0.00011 -0.00005 -0.00007 -0.00001 -0.00007 -0.00008 -0.00003 0.00008 -0.00001 0.00006 -0.00003 0.00002 0.00003 0.00015 0.00015 -0.00015 -0.00010 -0.00006 -0.00001 0.00006 0.00000 0.00005 0.00000 2.80224 1.87114 2.65793 2.76715 2.80471 2.81426 2.80709 2.97014 3.02608 2.98814 2.91037 2.94555 2.08778 2.08350 2.10013 2.08154 2.90460 2.10810 2.08455 2.09461 2.69024 2.67829 2.91464 2.09186 2.08887 2.08707 2.10787 2.08629 2.67058 2.06456 2.67689 2.06723 2.09242 2.08556 2.08854 2.67773 2.65668 2.07105 2.06742 2.09388 2.07891 2.09248 1.90140 2.04987 1.79150 1.98393 1.98295 1.77766 1.89306 2.00302 1.89711 1.96241 1.92326 1.82523 1.96608 1.93516 1.96290 1.89624 1.87788 1.89613 1.87117 1.93040 1.91338 1.96531 1.88514 1.95697 1.83947 1.89645 2.00253 1.85792 1.90883 1.83631 1.93736 1.89351 1.98128 1.92990 1.88410 2.07357 2.14580 2.06280 1.96460 1.90464 1.88519 1.92436 1.92108 1.86064 1.90101 2.00031 1.90333 1.89223 1.88058 1.88295 2.10748 2.07250 2.10200 2.10624 2.10527 2.07159 1.94393 1.92345 1.93791 1.88687 1.88012 1.88966 2.16700 2.01011 2.10607 2.11189 2.08749 2.08379 2.07157 2.07978 2.13178 1.94406 1.83513 1.94330 1.91304 1.91018 1.91684 1.30054 -2.79254 -0.74821 0.03261 -3.10484 -1.09948 3.11294 1.03804 0.58663 -1.47983 2.75202 -1.56248 2.65425 0.60291 -0.73436 -2.88438 1.33135 1.41539 -0.73463 -2.80208 3.11520 0.99248 -1.11996 1.07481 -1.04791 3.12283 -0.23260 -2.36950 1.80806 1.76657 -0.37033 -2.47595 -2.35764 1.78864 -0.31698 -0.21036 1.82925 -2.35483 -2.20653 -0.16693 1.93217 1.94249 -2.30109 -0.20199 -2.83912 1.34639 -0.76748 -0.91971 -3.01738 1.15193 1.23802 -0.85965 -2.97352 2.90662 -0.28420 0.88555 -2.30527 -1.23375 1.85861 0.60651 2.72817 -1.43457 2.74549 -1.41603 0.70442 -1.46081 0.66086 2.78131 1.19718 -2.94363 -0.92737 -2.92446 -0.78208 1.23418 -0.83874 1.30364 -2.96328 3.11004 0.02087 0.01533 -3.07385 -3.11660 0.01122 -0.02396 3.10386 1.10114 -0.99301 -3.08674 -1.03014 -3.12428 1.06517 -3.07801 1.11103 -0.98270 -3.13088 0.00636 -0.04259 3.09465 0.01112 -3.13537 -3.11696 0.01974 3.11816 -0.01218 -0.01945 3.13339 0.01082 3.14081 -3.12589 0.00410 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.004668 0.001061 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.059847e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 18 18 18 7 33 15 18 6 8 11 5 6 7 9 8 19 20 21 22 10 23 24 25 12 13 14 26 27 28 29 30 15 31 16 32 34 35 36 17 17 37 38 39 40 41 1.4828 0.9902 1.4065 1.4643 1.4842 1.4893 1.4854 1.5717 1.6014 1.5813 1.54 1.5586 1.1048 1.1026 1.1114 1.1015 1.537 1.1156 1.1031 1.1084 1.4236 1.4173 1.5424 1.107 1.1054 1.1044 1.1155 1.104 1.4132 1.0925 1.4165 1.0939 1.1073 1.1036 1.1052 1.417 1.4059 1.096 1.094 1.108 1.1001 1.1073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 7 15 6 6 8 5 5 5 6 6 7 4 4 4 8 8 19 3 3 3 4 4 21 1 1 1 4 4 10 3 3 3 5 5 24 4 4 12 7 7 7 14 14 26 3 3 3 28 28 29 9 9 15 9 9 16 10 10 10 34 34 35 2 2 12 13 13 17 15 15 16 2 2 2 39 39 40 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 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 18 18 18 33 18 8 11 11 6 7 9 7 9 9 8 19 20 19 20 20 4 21 22 21 22 22 4 10 23 10 23 23 5 24 25 24 25 25 12 13 13 14 26 27 26 27 27 28 29 30 29 30 30 15 31 31 16 32 32 34 35 36 35 36 36 12 17 17 17 37 37 16 38 38 39 40 41 40 41 41 108.9379 117.4537 102.6508 113.6817 113.6226 101.8506 108.4631 114.7558 108.7001 112.4463 110.1947 104.5742 112.655 110.8691 112.4731 108.6425 107.5953 108.642 107.2064 110.6044 109.6353 112.5995 108.0098 112.1343 105.3872 108.6594 114.7394 106.4507 109.3634 105.2058 111.0023 108.4933 113.5189 110.5805 107.9501 118.8147 122.9353 118.1918 112.5633 109.1247 108.0201 110.2533 110.0696 106.6085 108.9205 114.615 109.0558 108.4136 107.7454 107.8815 120.7493 118.7494 120.4325 120.6783 120.6182 118.699 111.3782 110.2084 111.0316 108.1084 107.7232 108.272 124.1634 115.1699 120.6663 121.0017 119.6048 119.3929 118.6943 119.1606 122.1418 111.3857 105.1461 111.3435 109.6075 109.4479 109.8254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 33 18 18 15 15 15 8 8 8 11 11 11 6 6 6 11 11 11 6 6 6 8 8 8 6 6 6 7 7 7 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 6 6 6 9 9 9 5 5 6 6 7 7 4 4 4 19 19 19 20 20 20 1 1 1 4 4 4 23 23 23 4 4 13 13 4 4 12 12 7 7 7 26 26 26 27 27 27 9 9 31 31 9 9 32 32 2 2 12 12 13 13 37 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 7 7 7 15 15 18 18 18 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 4 10 23 12 17 39 40 41 4 21 22 4 21 22 5 24 25 5 24 25 28 29 30 28 29 30 8 19 20 8 19 20 8 19 20 3 21 22 3 21 22 3 21 22 1 10 23 1 10 23 1 10 23 12 13 12 13 12 13 3 24 25 3 24 25 3 24 25 14 26 27 14 26 27 14 26 27 15 31 15 31 16 32 16 32 34 35 36 34 35 36 34 35 36 2 17 2 17 17 37 17 37 16 38 16 38 15 38 15 74.3333 -160.1791 -43.0564 1.9028 -177.8652 -63.0107 178.3456 59.4638 33.5747 -84.8319 157.6383 -89.5791 152.0143 34.4845 -42.0814 -165.2637 76.2792 81.112 -42.0703 -160.5274 178.5163 56.8927 -64.1432 61.5902 -60.0334 178.9307 -13.3891 -135.835 103.5218 101.1575 -21.2883 -141.9316 -135.1499 102.4043 -18.239 -11.9904 104.8707 -134.8589 -126.3619 -9.5007 110.7697 111.3512 -131.7876 -11.5172 -162.6859 77.127 -43.9844 -52.7125 -172.8996 65.9889 70.9296 -49.2575 -170.369 166.5077 -16.3165 50.711 -132.1133 -70.7268 106.4489 34.7941 156.3512 -82.153 157.3586 -81.0844 40.4115 -83.6417 37.9153 159.4112 68.5835 -168.6753 -53.1482 -167.5618 -44.8206 70.7065 -48.0608 74.6804 -169.7925 178.1836 1.1857 0.8729 -176.125 -178.5594 0.659 -1.3671 177.8513 63.086 -56.8988 -176.8638 -59.0194 -179.0042 61.0308 -176.3531 63.6622 -56.3029 -179.3909 0.365 -2.4435 177.3123 0.6358 -179.6448 -178.5974 1.1221 178.6659 -0.6925 -1.1108 179.5307 0.6164 179.9548 -179.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 226.16599999999988 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0.51598 0.26217 0.51346 0.26807 0.50765 0.25348 0.51534 0.25780 0.51740 0.27378 0.51516 0.25039 0.50819 0.18145 0.52196 0.27155 0.49264 0.18023 0.51588 0.27800 0.51300 0.25384 0.51501 0.26319 0.51984 0.25581 0.51539 0.22821 0.51756 0.26164 0.51495 0.24411 0.51633 0.25461 -1.3552 -0.1152 0.0847 1.3627 -112.6979 -110.3512 -102.7446 -2.3300 -7.1571 2.3001 -4.1000 -1.7533 5.8533 -2.3300 -7.1571 2.3001 52.9589 26.0654 17.0708 14.5569 23.2740 1.5503 29.9657 -6.0831 -0.4847 8.6095 -3605.5261 -1545.4807 -1369.7597 -56.2861 4.0385 23.3710 252.1480 104.1511 292.5649 -881.5863 -703.4357 -507.4639 63.6274 1.5371 -1.7423 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:14,11,18,10,16,13,17,5,8,12,6,9,15,7,4,3,1,2/CRV:5.3,6.3,7.3,10.3,12.3,13.3/rA:41OONCCCCCC3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s1s4;s3s5;s4;s7;s3;s9;s9;s10;s2s12;s13;s15s16;s2;s5;s5;s6;s6;s7;s8;s8;s10;s10;s11;s11;s11;s12;s13;s1;s14;s14;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.987199 0.000000 4.316142 6.532514 0.000000 2.542868 5.043035 2.507306 0.000000 3.869949 6.372769 2.421756 1.571693 0.000000 2.950203 5.369025 1.484150 1.601386 2.463411 0.000000 1.482824 5.489835 3.659168 1.581291 2.558293 2.586248 0.000000 4.458546 7.257401 1.489256 2.476379 1.558644 2.321364 3.387561 0.000000 3.133055 3.780100 3.543597 1.540045 2.620900 2.611410 2.559996 3.745465 0.000000 2.402240 5.683817 4.975554 2.626263 3.264150 3.993549 1.537036 4.467172 3.000094 0.000000 5.381400 6.442056 1.485394 3.293083 3.114207 2.485967 4.735214 2.489403 3.782949 5.889997 0.000000 3.090879 2.491550 4.270972 2.551832 3.921060 3.075802 3.196993 4.821891 1.423618 3.678805 4.451975 0.000000 4.371121 4.219967 4.396278 2.598805 3.001130 3.808545 3.574440 4.340082 1.417271 3.528938 4.333848 2.437565 0.000000 2.991249 6.817331 6.116110 3.984193 4.502579 5.143666 2.561382 5.503959 4.509946 1.542373 7.199876 5.022342 5.048679 0.000000 4.306157 1.406499 5.511604 3.861998 5.078900 4.425891 4.473309 6.076419 2.466000 4.637774 5.432427 1.413218 2.816002 5.936113 0.000000 5.301735 3.676569 5.606729 3.894582 4.411383 4.960489 4.754122 5.702744 2.462503 4.527514 5.331379 2.812963 1.416547 5.966581 2.428438 0.000000 5.293961 2.383579 6.091170 4.402944 5.289495 5.225173 5.137617 6.458237 2.863833 5.019025 5.821269 2.459240 2.456518 6.377928 1.417013 1.405851 0.000000 4.624168 1.464316 6.528140 5.231578 6.715276 5.246848 5.475616 7.392900 4.301665 5.899338 6.626875 2.878426 5.115052 6.861696 2.453875 4.880669 3.724113 0.000000 4.050331 6.997326 3.382308 2.242422 1.104797 3.346488 2.584485 2.228543 3.254043 2.890991 4.180555 4.572352 3.459645 3.916133 5.689663 4.847573 5.816839 7.359925 0.000000 4.698370 6.331777 2.849922 2.218223 1.102570 3.087407 3.438259 2.178009 2.662550 3.908994 2.997440 4.033935 2.564486 5.260662 4.975012 3.883891 4.925536 6.881523 1.781204 0.000000 2.588461 5.905025 2.100876 2.235095 3.093073 1.111362 2.530996 2.745222 3.416944 4.064285 3.366575 3.710189 4.698665 4.931368 5.101015 5.857331 6.038997 5.544388 3.742105 3.933679 0.000000 3.280631 4.644564 2.136973 2.265720 3.334277 1.101512 3.281343 3.282782 2.655123 4.593840 2.587342 2.652853 3.892871 5.800027 3.872400 4.802001 4.808508 4.447679 4.281830 3.726304 1.790374 0.000000 2.121739 6.555762 3.586057 2.178100 2.609153 2.817086 1.115577 3.059750 3.490325 2.178079 4.870167 4.223150 4.432290 2.715928 5.544987 5.709895 6.192947 6.456011 2.433838 3.662649 2.485376 3.731783 0.000000 5.551731 8.077069 2.147622 3.447951 2.240180 3.305242 4.421154 1.103098 4.545986 5.362941 2.642241 5.692577 4.895547 6.388545 6.856888 6.212422 7.088537 8.305117 2.758109 2.444536 3.780197 4.152980 4.058578 0.000000 4.307717 7.821470 2.119827 2.907375 2.207387 2.677863 3.312253 1.108416 4.375469 4.448104 3.404253 5.361670 5.110069 5.209677 6.701385 6.503660 7.202349 7.805342 2.474968 3.080786 2.640772 3.740248 2.645757 1.788589 0.000000 3.365809 6.165291 4.991538 2.754389 2.873423 4.278374 2.168578 4.244686 3.089079 1.106967 5.780273 4.089969 3.217876 2.187776 4.968612 4.289397 5.070183 6.583185 2.281679 3.341556 4.532021 4.961480 2.602099 4.975124 4.346505 0.000000 2.551521 4.807726 5.427760 2.936881 3.846040 4.301156 2.153022 5.138925 2.740854 1.105372 6.163871 3.120234 3.190636 2.184233 3.836919 3.901882 4.200339 5.124861 3.672365 4.297016 4.491879 4.658237 3.073696 6.043576 5.272110 1.773898 0.000000 6.322759 7.504067 2.118974 4.176180 3.644709 3.424865 5.567313 2.748043 4.756419 6.689486 1.104429 5.525270 5.146076 7.951352 6.473782 6.149322 6.754255 7.718665 4.605707 3.437719 4.178791 3.644749 5.550621 2.452565 3.622892 6.467956 7.056777 0.000000 5.412863 5.910272 2.197933 3.097837 2.892162 2.802277 4.662959 2.827342 3.202686 5.591841 1.115462 3.984520 3.462591 7.015866 4.798055 4.369881 4.968303 6.329307 3.955795 2.436936 3.854475 2.829992 4.983617 2.968108 3.879692 5.370559 5.743624 1.800639 0.000000 5.620599 6.188170 2.120395 3.858300 4.032831 2.768091 5.247847 3.429899 4.163847 6.481124 1.104019 4.491976 4.845521 7.787074 5.375558 5.667259 5.909876 6.242566 5.121705 3.963090 3.558556 2.449000 5.467652 3.677769 4.212126 6.512656 6.640395 1.783784 1.794259 0.000000 2.535087 2.765700 4.193652 2.719796 4.249875 2.819018 3.083482 4.901552 2.171737 3.846591 4.590190 1.092517 3.423835 5.001768 2.180570 3.904534 3.449526 2.555236 4.906378 4.589414 3.179054 2.289391 4.023355 5.868595 5.272391 4.479202 3.401548 5.688436 4.380063 4.494173 0.000000 4.873249 5.312214 4.436552 2.833604 2.636140 4.135850 3.791345 4.050779 2.187379 3.635340 4.389022 3.439176 1.093933 5.094751 3.909313 2.166002 3.433959 6.190895 2.908788 1.987403 5.015815 4.449020 4.449492 4.431803 4.841460 3.007496 3.555399 5.019228 3.502225 5.105231 4.340671 0.000000 0.990190 5.439270 4.012373 2.835788 4.093618 2.695210 2.032801 4.328307 3.655656 3.252366 5.178972 3.564386 4.992101 3.733610 4.847285 5.975595 5.933966 4.886334 4.385690 4.992059 2.016318 3.018944 2.284306 5.428597 4.060558 4.135246 3.520661 6.084589 5.409822 5.323290 2.811983 5.475520 0.000000 3.496251 7.730499 6.075572 4.255537 4.473072 5.299924 2.860586 5.279536 5.074506 2.202274 7.265170 5.749109 5.615943 1.107260 6.783698 6.679488 7.216352 7.736918 3.735314 5.321886 4.988925 6.108794 2.564841 6.088085 4.813823 2.542522 3.112051 7.901601 7.185796 7.932784 5.690434 5.497106 4.032348 0.000000 2.643114 6.669099 6.381805 4.329789 5.118679 5.256055 2.792614 5.975612 4.837994 2.184694 7.523344 5.066005 5.587016 1.103620 5.978041 6.431900 6.622475 6.499003 4.692832 5.943594 4.879681 5.802415 2.982278 6.947869 5.612154 3.102153 2.549495 8.341851 7.427099 7.982035 4.834544 5.808247 3.314449 1.789870 0.000000 3.941165 7.175929 7.053752 4.808827 5.241899 6.097669 3.521026 6.380901 5.101793 2.196350 8.046818 5.601455 5.402786 1.105214 6.319457 6.153880 6.590700 7.348245 4.569951 5.862849 5.974950 6.708612 3.762784 7.200104 6.154982 2.549042 2.515629 8.791776 7.753187 8.661574 5.708530 5.401554 4.755182 1.786782 1.790062 0.000000 6.291173 4.547560 6.390468 4.773991 5.028948 5.896669 5.626470 6.353948 3.450340 5.237577 6.004800 3.908889 2.177521 6.621271 3.422899 1.095952 2.165620 5.847127 5.359974 4.343887 6.823912 5.795062 6.524946 6.726324 7.197378 4.823473 4.647190 6.703149 4.963353 6.408414 5.000312 2.483358 6.993840 7.301068 7.189641 6.677686 0.000000 6.262462 2.568027 7.125603 5.496369 6.359021 6.275996 6.187573 7.526362 3.957617 5.978126 6.758328 3.441888 3.459307 7.266811 2.171540 2.193139 1.094032 4.028685 6.866345 5.936974 7.083041 5.786592 7.257333 8.120928 8.290026 6.025040 5.085261 7.664268 5.877039 6.775129 4.342232 4.349175 6.910824 8.155374 7.481442 7.381187 2.525947 0.000000 4.589419 2.134304 5.888551 4.995697 6.450963 4.694446 5.417935 6.917350 4.238762 6.111324 5.931798 2.876406 5.193023 7.143223 2.790650 5.136602 4.113282 1.108037 7.211707 6.634762 4.992238 3.767551 6.304942 7.801182 7.342021 6.772417 5.491697 7.004194 5.762293 5.420524 2.368891 6.232945 4.650721 7.910113 6.794247 7.762704 6.144968 4.542386 0.000000 5.605346 2.048481 7.572274 6.331432 7.812149 6.309775 6.531522 8.479000 5.370968 6.891750 7.615624 3.951600 6.097218 7.772601 3.331057 5.706101 4.431143 1.100113 8.451357 7.953843 6.570992 5.469955 7.506888 9.383033 8.886784 7.594842 6.065490 8.694836 7.318784 7.155174 3.649047 7.184829 5.843307 8.684082 7.344773 8.197799 6.594672 4.495321 1.804467 0.000000 3.863319 2.133207 6.473282 4.947415 6.490856 5.073462 4.879702 7.208190 4.198799 5.234187 6.811735 2.851586 5.134671 6.025276 2.764502 5.081208 4.074855 1.107289 7.013147 6.805333 5.201414 4.441745 5.839937 8.195351 7.485871 6.040603 4.474090 7.915831 6.573164 6.539583 2.332504 6.161441 4.182794 6.918287 5.558929 6.512287 6.083405 4.510929 1.808546 1.806271 0.000000 0.4779815 0.3176509 0.2650597 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= 221 222 222 222 222 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 59787 LenC2= 11050 LenP2D= 35791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.97D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 224 224 224 224 224 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -789.141984130425 -789.250591991686 -0.108607861261 -789.468084126027 -0.217492134341 -789.473940955056 -0.005856829029 -789.483199338845 -0.009258383790 -789.484082325741 -0.000882986896 -789.484127853854 -0.000045528113 -789.484132811759 -0.000004957905 -789.484168492422 -0.000035680663 -789.484168725302 -0.000000232880 -789.484168874763 -0.000000149461 -789.484169137573 -0.000000262810 -789.484169143550 -0.000000005977 -789.484169143778 -0.000000000228 -789.484169143894 -0.000000000116 -789.484169143889 0.000000000005 -789.484169144 16 7.861720170163e+02 -4.674502979264e+03 1.681140534873e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022726. IVT= 174572 IEndB= 174572 NGot= 939524096 MDV= 610349799 LenX= 610349799 LenY= 610298282 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.33174995e-01 -4.53320402e-02 3.33329637e-02 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010487133 -0.000316025 -0.023984945 0.011694039 -0.001733282 -0.003048742 0.008084736 -0.004632754 0.018079725 -0.006115878 0.002918805 0.003082222 0.002110602 -0.001005055 0.008951285 -0.011474070 -0.005727881 -0.008386575 0.003096160 -0.001741546 0.003955831 -0.010495881 0.002725153 -0.012178062 -0.007085532 0.005073507 0.000313532 0.003749291 0.003659710 0.005449629 -0.008201134 -0.003461834 -0.009994271 0.004708726 -0.002518198 -0.008029308 -0.004984443 0.000935208 0.006460341 0.001844339 0.005192218 -0.004265126 0.007525159 -0.001118658 0.010728439 0.001782449 -0.000144326 0.011768123 -0.001132054 0.000243564 0.000093616 0.011857691 -0.000897619 0.003837489 -0.000372984 0.002606827 -0.001664267 -0.005256257 -0.001243074 -0.004760129 0.001822701 -0.001414449 0.001356953 -0.004116155 0.000327049 0.001817765 -0.000482555 0.002638744 0.006573245 0.000224419 -0.003514909 -0.000996399 0.001142250 0.002907660 0.002328998 -0.001741535 -0.000210310 -0.000060966 -0.005705641 -0.001335621 0.002088878 -0.001638441 -0.000083103 0.001114144 0.006638309 0.002640905 0.006876183 0.001071610 -0.001404748 -0.000175954 -0.000046393 0.000388911 0.000365326 0.002437191 0.000431249 0.002808522 -0.003809303 -0.003719378 -0.003636982 -0.006469018 0.000821582 0.003590470 -0.000828671 -0.001666316 -0.004723526 0.003115389 0.005464241 0.000546554 0.000914426 0.000107072 0.004041867 0.005120119 -0.000694835 0.000300721 -0.005163162 -0.004914462 -0.006210210 -0.000630797 -0.000454128 -0.008293253 -0.003676837 0.004870105 -0.006121145 0.023984945 0.005470646 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -789.500182751053 -789.500208523449 -0.000025772396 -789.500208243120 0.000000280329 -789.500208719964 -0.000000476844 -789.500208731005 -0.000000011041 -789.500208735986 -0.000000004980 -789.500208736292 -0.000000000306 -789.500208736313 -0.000000000021 -789.500208736313 0.000000000000 -789.500208736 9 7.854589074761e+02 -4.653110090327e+03 1.670901574459e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022726. IVT= 174572 IEndB= 174572 NGot= 939524096 MDV= 610349799 LenX= 610349799 LenY= 610298282 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.784372 -18.759752 -13.988062 -9.955382 -9.951306 -9.944108 -9.919507 -9.918744 -9.918585 -9.910324 -9.907792 -9.900118 -9.895375 -9.893964 -9.892677 -9.891560 -9.885927 -9.874262 -0.959236 -0.926294 -0.848687 -0.771358 -0.729060 -0.689599 -0.675837 -0.672032 -0.649342 -0.629406 -0.617803 -0.590831 -0.549606 -0.538616 -0.522983 -0.512731 -0.493241 -0.476898 -0.454266 -0.431797 -0.428204 -0.421999 -0.417789 -0.406303 -0.404711 -0.391406 -0.377116 -0.372350 -0.367580 -0.361557 -0.357234 -0.349587 -0.330172 -0.328575 -0.322968 -0.316962 -0.316269 -0.310928 -0.305670 -0.300567 -0.293724 -0.286636 -0.284186 -0.275565 -0.268986 -0.261474 -0.221895 -0.213095 -0.185421 -0.162030 -0.031787 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1.060619 1.074414 1.078370 1.086984 1.096058 1.098691 1.107755 1.127700 1.139539 1.154806 1.163701 1.176584 1.193847 1.209072 1.222890 1.229918 1.260877 1.285804 1.310575 1.331398 1.351746 1.390324 1.469835 1.499610 1.519051 1.569169 1.738513 1.803573 22.337416 22.516658 22.521574 22.528888 22.569013 22.593041 22.612314 22.632985 22.640784 22.670369 22.687621 22.701730 22.727482 22.743431 22.807591 31.547166 41.523365 41.568828 29.116532 29.118273 22.049150 15.956229 15.960076 15.958323 15.956839 15.957654 15.958142 15.954729 15.957593 15.955634 15.956430 15.954456 15.952607 15.954296 15.956905 15.957370 2.537666 2.509448 1.661455 1.529262 1.541226 1.463124 1.544505 1.614797 1.518080 1.513294 1.581609 1.522517 1.488460 1.425376 1.434319 1.441215 1.501372 1.361344 1.279212 1.348914 1.293143 1.075105 1.323201 1.141000 1.156906 1.204351 1.211287 1.101238 1.199346 1.375254 1.248262 1.085665 1.226268 1.149211 1.293377 1.389688 1.353369 1.555588 1.285916 1.360753 1.477566 1.211979 1.453509 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2.882326 2.892335 2.925202 2.959255 2.847839 2.852468 2.951028 2.674155 2.758463 2.674332 2.804661 2.778184 2.581839 2.661234 2.670855 2.705167 2.943121 2.733552 2.642622 2.787577 2.686613 2.748568 2.802368 2.717825 2.673712 2.862734 2.817859 2.804178 3.015309 2.799080 3.153066 3.085962 3.139910 4.131551 4.905043 5.373891 57.408526 57.402058 57.397351 57.399365 57.405769 57.404983 57.407510 57.397095 57.401246 57.386387 57.395943 57.389744 57.400580 57.394947 57.385034 80.071119 105.847760 105.841339 7.854589074761D+02 PT6809.900S Wed Dec 6 14:44:34 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.446567 -0.260508 -0.045986 0.232535 -0.550672 -0.492855 -0.150352 -0.453459 0.479045 -0.373568 -0.654666 -0.551580 -0.460006 -0.737720 0.301357 -0.230299 -0.395711 -0.539624 0.240736 0.213507 0.178664 0.242326 0.204100 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31.54717 41.52337 41.56883 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78437 -18.75975 -13.98806 -9.95538 -9.95131 -9.94411 -9.91951 -9.91874 -9.91858 -9.91032 -9.90779 -9.90012 -9.89538 -9.89396 -9.89268 -9.89156 -9.88593 -9.87426 -0.95924 -0.92629 -0.84869 -0.77136 -0.72906 -0.68960 -0.67584 -0.67203 -0.64934 -0.62941 -0.61780 -0.59083 -0.54961 -0.53862 -0.52298 -0.51273 -0.49324 -0.47690 -0.45427 -0.43180 -0.42820 -0.42200 -0.41779 -0.40630 -0.40471 -0.39141 -0.37712 -0.37235 -0.36758 -0.36156 -0.35723 -0.34959 -0.33017 -0.32857 -0.32297 -0.31696 -0.31627 -0.31093 -0.30567 -0.30057 -0.29372 -0.28664 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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 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13237 0.85944 0.94392 0.92827 1.17412 1.20936 1.04877 0.41657 0.42727 0.30885 1.13233 0.85936 0.94504 0.90313 1.14952 1.26952 1.00940 0.36821 0.44290 0.19007 1.15947 0.83079 0.84179 0.72253 1.01971 0.97579 0.99671 0.18402 0.12260 0.16539 1.17440 0.81378 0.71841 0.58415 0.86132 0.85086 0.85242 -0.04702 -0.02856 -0.05061 1.17429 0.81413 0.71958 0.67261 0.85763 0.90513 0.89812 0.11464 0.23308 0.18323 1.17438 0.81403 0.72851 0.70199 0.86514 0.87621 0.87487 0.18173 0.16746 0.17109 1.17454 0.81391 0.74098 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7925 -0.2330 -0.2838 1.8297 -112.7369 -112.0469 -101.0526 -4.8516 -4.6099 5.6511 -4.1248 -3.4348 7.5595 -4.8516 -4.6099 5.6511 44.7641 22.1436 2.0759 24.6652 26.9897 1.8510 26.6279 -5.9253 3.9134 19.5766 -3393.4015 -1878.2287 -1239.4091 17.9631 -7.5211 79.9327 180.7750 62.4351 232.2860 -914.7918 -656.3618 -543.6631 57.0176 -37.4979 20.1614 0 -789.5002087 4.607E-9 1.347E-5 -3.0666682,-2.5536551,5.6203233,-3.6070294,-3.4273743,4.2014504 C01 [X(C15H23N1O2)] -0.7052106 -0.0916735 -0.1116736 @ 0.000030216 -0.000036792 -0.000025638 0.000021843 0.000007301 -0.000017635 -0.000021174 -0.000010187 -0.000005143 -0.000005045 -0.000007926 -0.000028184 -0.000003621 0.000017777 0.000017763 0.000033928 0.000025197 0.000006924 -0.000034678 0.000005814 0.000045911 -0.000009004 -0.000035404 -0.000001523 0.000014931 -0.000010571 -0.000012113 -0.000021147 0.000023540 0.000006567 0.000012226 -0.000008730 0.000001815 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0.000010104 0.000009104 0.000006984 0.000009162 -0.000000420 0.000007873 0.000010846 0.000006415 0.000001134 0.000007558 0.000005328 226.16599999999988 AuxInfo=1/0/N:14,11,18,10,16,13,17,5,8,12,6,9,15,7,4,3,1,2/CRV:5.3,6.3,7.3,10.3,12.3,13.3/rA:41OONCCCCCC3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s1s4;s3s5;s4;s7;s3;s9;s9;s10;s2s12;s13;s15s16;s2;s5;s5;s6;s6;s7;s8;s8;s10;s10;s11;s11;s11;s12;s13;s1;s14;s14;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000217425 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:14,11,18,10,16,13,17,5,8,12,6,9,15,7,4,3,1,2/CRV:5.3,6.3,7.3,10.3,12.3,13.3/rA:41OONCCCCCC3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s1s4;s3s5;s4;s7;s3;s9;s9;s10;s2s12;s13;s15s16;s2;s5;s5;s6;s6;s7;s8;s8;s10;s10;s11;s11;s11;s12;s13;s1;s14;s14;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2310.inp" -scrdir="/scratch/" chk=000217425-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 000217425 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000359 0.000087 0.105625 0.027004 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.659727e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1407.2493874378 226 524 226 68 68 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:14,11,18,10,16,13,17,5,8,12,6,9,15,7,4,3,1,2/CRV:5.3,6.3,7.3,10.3,12.3,13.3/rA:41OONCCCCCC3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s1s4;s3s5;s4;s7;s3;s9;s9;s10;s2s12;s13;s15s16;s2;s5;s5;s6;s6;s7;s8;s8;s10;s10;s11;s11;s11;s12;s13;s1;s14;s14;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.987199 0.000000 4.316142 6.532515 0.000000 2.542868 5.043036 2.507306 0.000000 3.869949 6.372769 2.421756 1.571692 0.000000 2.950203 5.369025 1.484151 1.601386 2.463411 0.000000 1.482824 5.489836 3.659168 1.581291 2.558293 2.586248 0.000000 4.458547 7.257401 1.489256 2.476379 1.558644 2.321364 3.387561 0.000000 3.133054 3.780101 3.543597 1.540045 2.620900 2.611409 2.559996 3.745465 0.000000 2.402240 5.683817 4.975554 2.626263 3.264150 3.993549 1.537037 4.467172 3.000094 0.000000 5.381400 6.442056 1.485394 3.293083 3.114208 2.485968 4.735214 2.489404 3.782949 5.889997 0.000000 3.090878 2.491550 4.270973 2.551832 3.921060 3.075802 3.196993 4.821891 1.423618 3.678805 4.451976 0.000000 4.371121 4.219967 4.396278 2.598805 3.001130 3.808545 3.574441 4.340083 1.417271 3.528938 4.333848 2.437565 0.000000 2.991249 6.817332 6.116111 3.984193 4.502579 5.143666 2.561382 5.503960 4.509946 1.542373 7.199877 5.022342 5.048679 0.000000 4.306157 1.406499 5.511604 3.861998 5.078900 4.425890 4.473309 6.076419 2.466000 4.637774 5.432426 1.413218 2.816002 5.936113 0.000000 5.301734 3.676570 5.606729 3.894582 4.411383 4.960489 4.754122 5.702744 2.462503 4.527514 5.331379 2.812962 1.416547 5.966580 2.428439 0.000000 5.293961 2.383579 6.091170 4.402945 5.289495 5.225173 5.137617 6.458237 2.863834 5.019024 5.821270 2.459240 2.456518 6.377928 1.417013 1.405852 0.000000 4.624167 1.464316 6.528141 5.231578 6.715276 5.246848 5.475616 7.392900 4.301665 5.899338 6.626874 2.878425 5.115052 6.861696 2.453875 4.880669 3.724113 0.000000 4.050331 6.997326 3.382308 2.242421 1.104797 3.346488 2.584485 2.228543 3.254042 2.890991 4.180555 4.572352 3.459644 3.916133 5.689663 4.847572 5.816839 7.359925 0.000000 4.698370 6.331777 2.849921 2.218223 1.102570 3.087407 3.438259 2.178009 2.662550 3.908994 2.997440 4.033935 2.564486 5.260663 4.975012 3.883891 4.925537 6.881523 1.781204 0.000000 2.588461 5.905025 2.100876 2.235095 3.093073 1.111362 2.530995 2.745222 3.416944 4.064285 3.366575 3.710189 4.698665 4.931368 5.101014 5.857331 6.038998 5.544388 3.742105 3.933678 0.000000 3.280631 4.644564 2.136974 2.265721 3.334278 1.101513 3.281344 3.282783 2.655123 4.593841 2.587342 2.652854 3.892871 5.800028 3.872399 4.802001 4.808508 4.447678 4.281831 3.726304 1.790375 0.000000 2.121739 6.555762 3.586058 2.178100 2.609153 2.817086 1.115577 3.059751 3.490325 2.178079 4.870167 4.223150 4.432291 2.715928 5.544988 5.709895 6.192948 6.456011 2.433839 3.662649 2.485376 3.731784 0.000000 5.551731 8.077070 2.147623 3.447951 2.240180 3.305243 4.421154 1.103098 4.545987 5.362941 2.642242 5.692578 4.895547 6.388545 6.856888 6.212422 7.088537 8.305117 2.758109 2.444536 3.780197 4.152981 4.058579 0.000000 4.307717 7.821470 2.119826 2.907375 2.207387 2.677863 3.312253 1.108416 4.375469 4.448105 3.404253 5.361670 5.110069 5.209678 6.701385 6.503659 7.202349 7.805342 2.474969 3.080785 2.640771 3.740248 2.645757 1.788590 0.000000 3.365809 6.165292 4.991539 2.754389 2.873423 4.278374 2.168578 4.244687 3.089079 1.106967 5.780274 4.089969 3.217876 2.187776 4.968612 4.289397 5.070183 6.583185 2.281679 3.341557 4.532021 4.961480 2.602100 4.975124 4.346506 0.000000 2.551521 4.807726 5.427760 2.936881 3.846040 4.301155 2.153022 5.138925 2.740854 1.105372 6.163871 3.120233 3.190636 2.184233 3.836919 3.901881 4.200339 5.124860 3.672365 4.297016 4.491879 4.658237 3.073696 6.043576 5.272110 1.773897 0.000000 6.322758 7.504068 2.118974 4.176179 3.644709 3.424866 5.567313 2.748043 4.756419 6.689486 1.104429 5.525271 5.146076 7.951353 6.473782 6.149322 6.754255 7.718665 4.605706 3.437718 4.178791 3.644750 5.550621 2.452565 3.622892 6.467956 7.056777 0.000000 5.412863 5.910272 2.197933 3.097837 2.892162 2.802277 4.662959 2.827343 3.202686 5.591841 1.115462 3.984521 3.462590 7.015867 4.798055 4.369881 4.968303 6.329307 3.955795 2.436936 3.854475 2.829992 4.983618 2.968109 3.879692 5.370560 5.743624 1.800639 0.000000 5.620599 6.188170 2.120395 3.858300 4.032831 2.768091 5.247847 3.429898 4.163847 6.481124 1.104018 4.491976 4.845521 7.787074 5.375558 5.667259 5.909876 6.242566 5.121705 3.963089 3.558556 2.449000 5.467652 3.677769 4.212125 6.512656 6.640395 1.783784 1.794259 0.000000 2.535087 2.765699 4.193652 2.719797 4.249875 2.819018 3.083482 4.901552 2.171737 3.846592 4.590190 1.092516 3.423835 5.001769 2.180570 3.904534 3.449526 2.555236 4.906379 4.589413 3.179055 2.289391 4.023356 5.868596 5.272391 4.479203 3.401548 5.688435 4.380062 4.494173 0.000000 4.873249 5.312215 4.436552 2.833604 2.636140 4.135850 3.791345 4.050779 2.187380 3.635340 4.389022 3.439176 1.093934 5.094752 3.909314 2.166002 3.433959 6.190895 2.908787 1.987403 5.015815 4.449020 4.449492 4.431803 4.841460 3.007496 3.555399 5.019227 3.502225 5.105230 4.340671 0.000000 0.990190 5.439270 4.012373 2.835788 4.093618 2.695209 2.032801 4.328307 3.655656 3.252366 5.178972 3.564386 4.992101 3.733610 4.847285 5.975595 5.933966 4.886334 4.385690 4.992059 2.016317 3.018944 2.284306 5.428598 4.060558 4.135247 3.520661 6.084589 5.409822 5.323290 2.811984 5.475521 0.000000 3.496251 7.730499 6.075572 4.255537 4.473072 5.299923 2.860586 5.279536 5.074505 2.202274 7.265170 5.749109 5.615943 1.107260 6.783698 6.679488 7.216352 7.736918 3.735314 5.321886 4.988925 6.108794 2.564841 6.088085 4.813824 2.542521 3.112051 7.901600 7.185796 7.932784 5.690435 5.497106 4.032348 0.000000 2.643113 6.669099 6.381804 4.329789 5.118678 5.256054 2.792614 5.975612 4.837994 2.184694 7.523343 5.066004 5.587016 1.103621 5.978041 6.431899 6.622475 6.499003 4.692832 5.943594 4.879680 5.802415 2.982277 6.947868 5.612154 3.102153 2.549495 8.341851 7.427099 7.982034 4.834544 5.808247 3.314449 1.789870 0.000000 3.941164 7.175929 7.053752 4.808826 5.241899 6.097668 3.521026 6.380901 5.101793 2.196350 8.046817 5.601455 5.402786 1.105213 6.319457 6.153879 6.590700 7.348244 4.569950 5.862848 5.974949 6.708612 3.762784 7.200104 6.154982 2.549042 2.515629 8.791775 7.753187 8.661574 5.708530 5.401554 4.755182 1.786781 1.790062 0.000000 6.291172 4.547561 6.390468 4.773991 5.028948 5.896669 5.626469 6.353948 3.450340 5.237576 6.004800 3.908889 2.177521 6.621270 3.422899 1.095952 2.165620 5.847127 5.359973 4.343887 6.823911 5.795062 6.524946 6.726324 7.197378 4.823472 4.647189 6.703149 4.963353 6.408414 5.000312 2.483358 6.993840 7.301067 7.189641 6.677685 0.000000 6.262462 2.568027 7.125602 5.496369 6.359021 6.275996 6.187573 7.526362 3.957617 5.978125 6.758328 3.441887 3.459306 7.266811 2.171541 2.193139 1.094032 4.028685 6.866345 5.936973 7.083041 5.786592 7.257333 8.120928 8.290026 6.025040 5.085260 7.664268 5.877039 6.775129 4.342231 4.349175 6.910824 8.155374 7.481442 7.381187 2.525947 0.000000 4.589419 2.134304 5.888551 4.995698 6.450963 4.694446 5.417936 6.917351 4.238762 6.111324 5.931797 2.876406 5.193022 7.143224 2.790649 5.136602 4.113282 1.108037 7.211707 6.634762 4.992239 3.767550 6.304942 7.801182 7.342020 6.772418 5.491697 7.004194 5.762292 5.420524 2.368890 6.232945 4.650722 7.910114 6.794247 7.762704 6.144967 4.542386 0.000000 5.605346 2.048481 7.572275 6.331433 7.812150 6.309775 6.531523 8.479001 5.370969 6.891750 7.615624 3.951600 6.097218 7.772601 3.331057 5.706101 4.431143 1.100113 8.451357 7.953843 6.570993 5.469955 7.506889 9.383034 8.886784 7.594842 6.065490 8.694836 7.318784 7.155174 3.649047 7.184830 5.843308 8.684083 7.344773 8.197799 6.594672 4.495320 1.804468 0.000000 3.863319 2.133207 6.473282 4.947416 6.490856 5.073462 4.879702 7.208190 4.198799 5.234187 6.811735 2.851586 5.134670 6.025277 2.764501 5.081208 4.074855 1.107289 7.013147 6.805332 5.201415 4.441744 5.839938 8.195351 7.485871 6.040603 4.474090 7.915831 6.573163 6.539583 2.332504 6.161441 4.182795 6.918288 5.558929 6.512287 6.083404 4.510928 1.808547 1.806271 0.000000 C15H23NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.16599999999988 AuxInfo=1/0/N:14,11,18,10,16,13,17,5,8,12,6,9,15,7,4,3,1,2/CRV:5.3,6.3,7.3,10.3,12.3,13.3/rA:41OONCCCCCC3CCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s1s4;s3s5;s4;s7;s3;s9;s9;s10;s2s12;s13;s15s16;s2;s5;s5;s6;s6;s7;s8;s8;s10;s10;s11;s11;s11;s12;s13;s1;s14;s14;s14;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4779815 0.3176509 0.2650597 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= 59787 LenC2= 11050 LenP2D= 35791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.97D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 224 224 224 224 224 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -789.168937127073 -789.266350466072 -0.097413338999 -789.481370111312 -0.215019645240 -789.491577750655 -0.010207639343 -789.499143942496 -0.007566191840 -789.499992683832 -0.000848741336 -789.500044302339 -0.000051618508 -789.500049593033 -0.000005290694 -789.500215289341 -0.000165696308 -789.500215704785 -0.000000415444 -789.500215715913 -0.000000011128 -789.500216153957 -0.000000438044 -789.500216160647 -0.000000006690 -789.500216161134 -0.000000000487 -789.500216161219 -0.000000000085 -789.500216161245 -0.000000000025 -789.500216161 16 7.854589581414e+02 -4.653110215049e+03 1.670901653309e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023106. IVT= 174952 IEndB= 174952 NGot= 939524096 MDV= 610349419 LenX= 610349419 LenY= 610297902 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334860056. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 3.02D+02 8.05D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 8.45D+01 1.88D+00. 123 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 3.62D-01 5.62D-02. 123 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 1.41D-04 1.27D-03. 61 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 1.65D-08 9.42D-06. 4 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 2.10D-12 1.06D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 1.08D-15 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 559 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.194 -2.011 147.542 -3.589 -5.077 169.417 347.594 -7.323 214.288 -11.153 -19.007 326.815 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3731S Wed Dec 6 15:00:20 2017 -18.78438 -18.75975 -13.98806 -9.95538 -9.95131 -9.94411 -9.91950 -9.91875 -9.91858 -9.91032 -9.90779 -9.90012 -9.89537 -9.89396 -9.89266 -9.89156 -9.88593 -9.87427 -0.95924 -0.92629 -0.84869 -0.77136 -0.72906 -0.68960 -0.67584 -0.67203 -0.64934 -0.62941 -0.61780 -0.59083 -0.54960 -0.53861 -0.52298 -0.51273 -0.49324 -0.47690 -0.45426 -0.43180 -0.42821 -0.42200 -0.41779 -0.40630 -0.40471 -0.39141 -0.37711 -0.37235 -0.36758 -0.36155 -0.35723 -0.34959 -0.33017 -0.32857 -0.32297 -0.31696 -0.31627 -0.31093 -0.30567 -0.30057 -0.29373 -0.28664 -0.28419 -0.27556 -0.26899 -0.26147 -0.22189 -0.21309 -0.18542 -0.16203 -0.03178 -0.01833 0.03065 0.05025 0.06196 0.08169 0.09063 0.09281 0.09552 0.10428 0.10722 0.11193 0.11559 0.12489 0.12600 0.13036 0.13601 0.14455 0.14923 0.15619 0.15744 0.16426 0.17161 0.17280 0.17558 0.17982 0.18300 0.18643 0.18720 0.19600 0.20088 0.20636 0.20998 0.21558 0.21995 0.22951 0.23792 0.24163 0.24835 0.25164 0.25998 0.26441 0.27651 0.28223 0.28722 0.29754 0.30003 0.30759 0.30910 0.32170 0.32365 0.32884 0.34209 0.35137 0.35705 0.36535 0.37053 0.37825 0.38418 0.38952 0.39243 0.40428 0.41332 0.41417 0.42235 0.42303 0.42414 0.43503 0.44604 0.45191 0.45983 0.47352 0.48094 0.48643 0.49883 0.51085 0.52434 0.53053 0.53876 0.55822 0.57721 0.59668 0.61261 0.62896 0.65158 0.65956 0.66396 0.68892 0.70421 0.72452 0.74350 0.75996 0.78013 0.79602 0.81990 0.82909 0.84240 0.86341 0.87541 0.88722 0.89513 0.91001 0.93945 0.95647 0.96721 0.97959 0.98819 1.00087 1.01166 1.02406 1.03483 1.05418 1.06062 1.07442 1.07838 1.08699 1.09607 1.09870 1.10776 1.12771 1.13954 1.15481 1.16371 1.17658 1.19386 1.20911 1.22291 1.22992 1.26088 1.28582 1.31057 1.33141 1.35175 1.39034 1.46984 1.49961 1.51905 1.56916 1.73851 1.80354 22.33742 22.51666 22.52157 22.52889 22.56901 22.59304 22.61231 22.63299 22.64079 22.67037 22.68762 22.70173 22.72749 22.74344 22.80760 31.54717 41.52337 41.56882 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.448872 -0.269466 -0.018813 0.271302 -0.572634 -0.555512 -0.165995 -0.464487 0.488503 -0.382853 -0.635077 -0.514087 -0.465516 -0.711886 0.296969 -0.217230 -0.378225 -0.541812 0.223171 0.233142 0.201585 0.240852 0.192576 0.237894 0.215264 0.201997 0.238815 0.223241 0.214794 0.230671 0.252734 0.227764 0.334838 0.195884 0.243397 0.217233 0.221581 0.249619 0.215562 0.242626 0.230452 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 O O N C C C C C C C C C C C C C C C -0.114034 -0.269466 -0.018813 0.271302 -0.116322 -0.113076 0.026581 -0.011328 0.488503 0.057959 0.033629 -0.261353 -0.237752 -0.055372 0.296969 0.004350 -0.128606 0.146829 0.00000 -6.82284260e-01 -8.87253719e-02 -2.11818370e-01 2.00193713e+02 -2.01101016e+00 1.47542062e+02 -3.58886497e+00 -5.07732924e+00 1.69417421e+02 -15.2866 -7.4521 -0.0005 0.0003 0.0007 5.3572 21.7288 29.3302 62.6291 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.3964 27.8484 62.5851 89.4093 99.6719 105.4320 130.3703 133.2429 180.8955 200.5735 203.5074 217.7641 235.5008 245.9563 267.5513 273.9542 286.7860 296.1756 314.2118 347.1548 387.9299 407.2982 436.1349 441.6286 463.1130 475.1543 526.5985 550.7016 601.3871 618.0209 673.9219 692.3535 706.7745 756.4671 783.9396 802.6485 821.6186 848.5028 858.4523 867.6259 887.1699 913.7344 926.5458 942.3974 964.2252 968.1869 981.2649 988.1198 1001.9219 1015.7880 1051.6916 1055.3853 1070.4173 1077.8941 1085.6730 1102.7739 1111.7969 1114.1221 1123.4117 1146.1747 1156.3846 1175.9744 1185.3992 1205.1325 1219.4026 1236.4989 1245.3646 1279.7593 1283.7944 1301.0957 1308.8760 1312.4943 1318.3507 1331.6730 1352.1188 1371.8631 1382.3913 1386.5157 1414.0503 1428.6204 1442.0337 1450.4960 1454.1352 1464.3619 1465.1488 1469.7783 1470.7119 1474.5512 1475.7009 1485.1433 1487.9110 1488.2630 1596.1024 1602.6175 2900.4754 2919.2494 2937.7703 2957.1077 2976.7819 2978.8970 2998.8128 3016.8789 3030.7652 3044.8548 3051.3124 3066.7119 3072.8964 3076.7176 3083.0283 3085.4061 3093.2129 3121.3101 3129.3138 3153.6714 3170.2673 3173.9748 3560.4314 3.3844 3.6148 3.4250 2.3146 3.1619 4.1333 3.3032 2.6275 2.6535 1.1531 1.6622 1.3716 3.2033 2.5701 1.9961 2.4227 1.2490 2.2188 3.4784 3.8400 1.9280 2.1702 3.4377 3.8313 3.1745 2.8062 3.7851 4.3708 3.9003 3.1918 4.0798 3.6741 2.1258 1.4575 1.6638 2.7158 3.9397 2.1284 1.8673 2.0191 1.4511 2.6736 2.6626 2.4012 2.2402 1.4926 3.1299 2.9326 4.4200 2.0714 2.6760 2.4450 1.6773 1.6583 1.8471 1.9666 2.0835 1.2638 1.4645 1.5921 1.3434 1.1638 1.8949 1.6178 1.3622 2.2613 1.9018 1.3537 1.1784 1.2846 1.5215 1.2893 1.4259 1.3241 1.3725 1.4677 7.1667 1.2357 2.2282 1.1470 1.3136 1.0843 1.1146 1.0737 1.0513 1.1082 1.2073 1.0589 1.0570 1.0900 1.6511 1.0737 6.5538 6.0555 1.0511 1.0836 1.0698 1.0331 1.0376 1.0659 1.0613 1.0604 1.0789 1.1036 1.0980 1.0985 1.0992 1.0968 1.1006 1.1006 1.1000 1.0995 1.0864 1.0921 1.0958 1.0915 1.0659 0.0008 0.0017 0.0079 0.0109 0.0185 0.0271 0.0331 0.0275 0.0512 0.0273 0.0406 0.0383 0.1047 0.0916 0.0842 0.1071 0.0605 0.1147 0.2023 0.2727 0.1709 0.2121 0.3853 0.4403 0.4011 0.3733 0.6184 0.7810 0.8311 0.7183 1.0917 1.0377 0.6257 0.4914 0.6024 1.0309 1.5669 0.9029 0.8108 0.8955 0.6729 1.3152 1.3468 1.2564 1.2271 0.8244 1.7756 1.6871 2.6142 1.2593 1.7439 1.6046 1.1323 1.1352 1.2828 1.4091 1.5174 0.9243 1.0890 1.2323 1.0584 0.9482 1.5688 1.3843 1.1934 2.0370 1.7379 1.3062 1.1443 1.2813 1.5358 1.3086 1.4602 1.3834 1.4785 1.6274 8.0693 1.3996 2.6250 1.3793 1.6093 1.3441 1.3886 1.3566 1.3296 1.4105 1.5386 1.3565 1.3562 1.4165 2.1537 1.4012 9.8371 9.1635 5.2098 5.4406 5.4400 5.3226 5.4170 5.5728 5.6233 5.6866 5.8391 6.0283 6.0232 6.0869 6.1156 6.1171 6.1639 6.1729 6.2012 6.3111 6.2682 6.3995 6.4887 6.4788 7.9607 0.1098 1.2566 0.0148 0.1669 6.7078 1.7828 2.3207 0.3396 1.3510 0.5591 2.5476 1.8890 5.9794 4.3068 3.9439 3.1450 93.9741 54.8051 11.3240 7.6988 5.2746 2.8008 2.8150 2.7212 1.7555 13.2113 2.5328 2.3880 6.4741 4.7591 1.7009 10.9601 52.0500 3.2961 33.5917 6.8783 13.4761 3.5227 21.9920 31.6594 1.0366 40.0432 35.8949 3.5154 22.2902 10.1864 3.1822 1.6300 31.2943 25.7148 6.3300 25.8215 8.1849 8.1143 12.4392 15.3754 6.7827 0.2995 10.3129 16.6626 0.5411 13.2544 25.1341 27.0550 27.4590 28.1300 74.4735 10.6496 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