Gaussian 09 GINC-KIMIK2064 CBGUSER 000234162 EM64L-G09RevD.01 18-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 250.18739999999985 0 1 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,5,6,9,10,7,8,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3/rA:41OONCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s5;s2s6;s7;s8;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s4;s5;s5;s6;s6;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1394.inp" -scrdir="/scratch/" chk=000234162.chk nprocshared=4 mem=3GB #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 000234162 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 12 12 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 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 0 0 2 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 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 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 9 40 10 41 4 5 6 7 8 21 9 22 23 10 24 25 11 13 12 14 26 27 28 29 15 30 16 31 17 32 18 33 19 34 20 35 19 36 20 37 38 39 1.4343 0.9984 1.4425 0.9813 1.5114 1.4927 1.5022 1.522 1.5236 1.1273 1.5359 1.1167 1.1141 1.5348 1.1171 1.1132 1.4025 1.4029 1.4031 1.4024 1.1064 1.1046 1.1032 1.1079 1.3982 1.0881 1.3977 1.0883 1.3967 1.0907 1.3971 1.0912 1.3979 1.0887 1.3983 1.0886 1.399 1.0888 1.3986 1.0886 1.088 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 4 4 5 3 3 3 7 7 8 3 3 3 9 9 22 3 3 3 10 10 24 4 4 11 4 4 12 1 1 1 5 5 26 2 2 2 6 6 28 7 7 15 8 8 16 7 7 17 8 8 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 40 41 5 6 6 7 8 21 8 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 13 13 12 14 14 5 26 27 26 27 27 6 28 29 28 29 29 15 30 30 16 31 31 17 32 32 18 33 33 19 34 34 20 35 35 19 36 36 20 37 37 17 38 38 18 39 39 109.8636 110.1666 112.3901 110.1389 111.5009 111.0407 110.3607 110.003 108.1481 108.759 108.4603 117.2804 106.8856 108.0214 109.0081 109.4992 105.4991 110.3296 112.4749 108.3595 109.6234 109.1865 106.7515 119.1967 121.1777 119.618 118.7995 121.6063 119.584 112.249 107.5415 103.4654 110.9109 113.2491 109.0289 111.0726 108.5441 102.8618 111.7083 112.998 109.2291 120.0528 120.3931 119.5533 120.0837 120.3161 119.5987 120.1236 119.5342 120.3419 120.1257 119.5765 120.2969 120.2178 119.7976 119.9846 120.2138 119.8066 119.9795 120.1821 119.8576 119.9601 120.2076 119.837 119.9552 119.8056 120.1152 120.0792 119.785 120.1047 120.1102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 40 40 41 41 41 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 8 8 21 21 3 3 7 7 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 13 13 4 4 11 11 4 4 14 14 4 4 12 12 7 7 30 30 8 8 31 31 7 7 32 32 8 8 33 33 11 11 34 34 12 12 35 35 13 13 36 36 14 14 37 37 1 1 1 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 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 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 9 9 9 10 10 10 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 5 26 27 6 28 29 7 8 21 7 8 21 9 22 23 9 22 23 10 24 25 10 24 25 11 13 11 13 11 13 12 14 12 14 12 14 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 29 15 30 15 30 17 32 17 32 16 31 16 31 18 33 18 33 19 34 19 34 20 35 20 35 19 36 19 36 20 37 20 37 17 38 17 38 18 39 18 39 15 38 15 38 16 39 16 39 -36.442 85.8168 -158.887 -67.3812 55.8044 171.4572 -50.7272 -170.643 69.7182 -175.7071 64.3771 -55.2617 -63.7193 173.63 60.5246 60.5099 -62.1407 -175.2461 -167.4279 69.8301 -47.9407 67.0849 -55.6572 -173.4279 127.9239 -53.0814 -110.8518 68.1429 6.7447 -174.2605 -143.2799 37.8842 95.0754 -83.7605 -22.7128 158.4513 -71.9038 167.7711 44.8127 49.651 -70.6742 166.3675 164.6001 44.2749 -78.6834 -100.3282 138.3231 14.6765 24.0677 -97.281 139.0724 140.6868 19.3381 -104.3085 178.9593 -0.7152 -0.0514 -179.7259 -179.045 1.1205 -0.0544 -179.8889 -178.8714 0.6757 -0.0114 179.5356 178.9635 -1.3756 0.1366 179.7974 0.117 -179.8109 179.7942 -0.1337 -0.1076 179.7928 -179.6579 0.2425 0.0952 179.9144 179.9284 -0.2525 -0.1434 -179.964 -179.8018 0.3776 -0.0763 -179.9467 179.8515 -0.019 0.1013 179.9606 -179.7989 0.0604 -0.0299 179.8406 -179.8488 0.0217 0.0243 -179.8351 179.8446 -0.0147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 246 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= 13203 NPrTT= 66913 LenC2= 12029 LenP2D= 38776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 7.80D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00220 0.00413 0.00488 0.00621 0.00785 0.01214 0.01477 0.01653 0.01671 0.01982 0.02051 0.02081 0.02086 0.02102 0.02106 0.02107 0.02109 0.02112 0.02113 0.02114 0.02115 0.02117 0.02121 0.02126 0.02162 0.02335 0.03311 0.04140 0.05126 0.05248 0.05350 0.05495 0.05697 0.05902 0.06170 0.06399 0.06736 0.07768 0.09666 0.10198 0.11246 0.12104 0.13225 0.13283 0.13912 0.15548 0.15830 0.15903 0.15997 0.15999 0.16000 0.16000 0.16002 0.16003 0.16015 0.16032 0.16787 0.17929 0.18744 0.19873 0.21983 0.21995 0.21998 0.22001 0.22703 0.23209 0.23550 0.23717 0.24915 0.25497 0.26685 0.27921 0.28715 0.30192 0.30446 0.30754 0.31076 0.31394 0.31874 0.32062 0.32124 0.32778 0.32944 0.33099 0.33237 0.33515 0.34540 0.34645 0.34887 0.34956 0.34965 0.34969 0.34982 0.35022 0.35029 0.35056 0.35366 0.37372 0.39774 0.41366 0.41633 0.41642 0.41698 0.41854 0.45192 0.45380 0.45546 0.45739 0.45809 0.45904 0.46073 0.46822 0.48236 0.51061 0.56186 0.78629 RFO step: Lambda=-3.44535196D-08. 1 2 3 0.00184007 0.00000157 0.00000000 0.00000094 0.00000002 0.00000002 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 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 2.76642 1.89661 2.80994 1.86570 2.83270 2.81973 2.82172 2.90733 2.91313 2.11388 2.93095 2.08651 2.08827 2.89139 2.10544 2.08849 2.67463 2.68064 2.67535 2.67948 2.10667 2.08785 2.09454 2.09524 2.67268 2.07397 2.67128 2.07393 2.66600 2.06999 2.66743 2.07141 2.66984 2.07095 2.67164 2.07113 2.67557 2.07140 2.67445 2.07179 2.07089 2.07098 1.89518 1.93644 1.99548 1.92686 2.00480 1.95689 1.94080 1.92687 1.90169 1.86764 1.86627 2.06227 1.87244 1.88223 1.89219 1.88043 1.86561 2.00218 1.96155 1.86692 1.89711 1.85838 1.87011 2.09307 2.11699 2.07257 2.08886 2.12056 2.07274 1.99081 1.92998 1.85272 1.87331 1.94048 1.87391 1.91417 1.89851 1.92179 1.89641 1.92305 1.90953 2.10890 2.08402 2.09026 2.10837 2.08464 2.09017 2.10509 2.08108 2.09698 2.10533 2.06965 2.10797 2.09506 2.09213 2.09598 2.09597 2.09194 2.09527 2.09917 2.09110 2.09289 2.09915 2.09131 2.09272 2.08554 2.09889 2.09875 2.08477 2.09864 2.09977 -0.58670 1.52650 -2.72951 -2.98227 -0.91040 1.18197 -0.79701 -2.93093 1.28366 -3.08938 1.05989 -1.00871 -1.06908 3.07075 1.06668 1.18487 -0.95848 -2.96254 -3.02332 1.08102 -0.96676 0.97237 -1.20648 3.02893 2.21968 -0.95838 -1.90749 1.19764 0.10455 -3.07351 -2.52938 0.66136 1.58824 -1.50421 -0.42468 2.76606 -1.06032 3.07847 1.03386 1.07306 -1.07133 -3.11594 3.08619 0.94180 -1.10281 -1.43153 2.77849 0.68667 0.78081 -1.29235 2.89900 2.79026 0.71710 -1.37473 3.10430 -0.03690 -0.00176 3.14023 -3.11064 0.03957 -0.00510 -3.13807 -3.08570 0.05147 0.00809 -3.13793 3.08861 -0.07609 -0.00428 3.11421 0.00538 -3.14073 -3.13661 0.00047 -0.00455 3.14045 3.14149 0.00330 0.00835 -3.13827 3.14125 -0.00538 -0.00309 3.13878 -3.12107 0.02080 -0.00214 3.13961 -3.13921 0.00255 -0.00291 -3.14001 3.13527 -0.00182 -0.00467 3.13677 -3.14122 0.00021 0.00669 -3.13940 -3.13518 0.00192 0.00000 0.00000 0.00000 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00005 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00004 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00003 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0.00002 0.00002 -0.00004 0.00003 -0.00006 0.00006 0.00006 -0.00004 0.00007 -0.00007 0.00000 -0.00004 0.00004 0.00000 0.00002 -0.00008 0.00010 -0.00003 -0.00003 0.00002 -0.00004 -0.00005 -0.00004 0.00006 0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00005 -0.00005 0.00000 -0.00006 0.00006 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 0.00018 0.00022 0.00038 0.00041 0.00038 0.00055 0.00050 0.00051 0.00055 0.00049 0.00050 -0.00031 -0.00027 -0.00030 -0.00030 -0.00026 -0.00028 0.00050 0.00044 0.00051 0.00041 0.00034 0.00041 -0.00120 -0.00111 -0.00113 -0.00104 -0.00113 -0.00104 -0.00111 -0.00106 -0.00120 -0.00114 -0.00117 -0.00111 -0.00032 -0.00021 -0.00020 -0.00035 -0.00025 -0.00023 -0.00033 -0.00023 -0.00021 -0.00054 -0.00049 -0.00059 -0.00049 -0.00044 -0.00054 -0.00048 -0.00043 -0.00053 0.00019 0.00022 0.00010 0.00014 -0.00021 -0.00023 -0.00012 -0.00014 0.00004 -0.00002 -0.00002 -0.00008 -0.00003 -0.00009 0.00003 -0.00003 -0.00002 0.00000 -0.00006 -0.00004 -0.00001 0.00000 0.00005 0.00006 0.00006 0.00002 0.00008 0.00004 -0.00002 -0.00005 0.00005 0.00002 -0.00004 0.00001 -0.00006 -0.00001 0.00002 0.00003 0.00001 0.00002 0.00002 -0.00003 0.00006 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00006 0.00029 0.00005 0.00014 -0.00009 0.00000 -0.00003 -0.00009 0.00004 0.00002 0.00000 0.00001 -0.00005 0.00001 0.00002 0.00003 -0.00004 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00005 -0.00002 -0.00001 -0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00008 -0.00017 0.00021 -0.00009 0.00005 0.00000 -0.00005 -0.00007 0.00011 -0.00003 0.00004 0.00002 0.00001 0.00001 -0.00008 0.00007 -0.00004 0.00004 0.00002 -0.00005 0.00005 0.00002 -0.00009 0.00008 -0.00005 -0.00002 -0.00005 0.00005 -0.00001 0.00005 -0.00013 0.00002 0.00013 -0.00008 0.00001 -0.00004 -0.00019 -0.00020 0.00015 0.00012 0.00016 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00013 -0.00014 0.00001 -0.00008 0.00007 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00023 0.00033 0.00029 0.00028 0.00033 0.00028 0.00096 0.00085 0.00088 0.00079 0.00068 0.00070 -0.00061 -0.00053 -0.00049 -0.00049 -0.00041 -0.00037 0.00068 0.00057 0.00069 0.00042 0.00031 0.00043 -0.00250 -0.00223 -0.00247 -0.00221 -0.00239 -0.00212 -0.00145 -0.00145 -0.00149 -0.00149 -0.00153 -0.00153 -0.00024 -0.00020 -0.00023 -0.00028 -0.00024 -0.00027 -0.00033 -0.00028 -0.00032 -0.00003 0.00013 -0.00023 0.00006 0.00022 -0.00014 -0.00001 0.00016 -0.00021 0.00040 0.00052 0.00014 0.00026 -0.00042 -0.00054 -0.00015 -0.00027 -0.00003 -0.00011 -0.00003 -0.00011 0.00001 -0.00004 0.00001 -0.00004 -0.00004 0.00000 -0.00015 -0.00011 0.00002 0.00002 0.00011 0.00010 0.00005 -0.00002 0.00018 0.00010 0.00001 0.00000 0.00007 0.00005 -0.00007 0.00000 -0.00010 -0.00004 0.00000 0.00001 0.00001 0.00002 0.00006 0.00000 0.00013 0.00007 -0.00002 -0.00002 0.00000 -0.00001 2.76641 1.89667 2.81023 1.86575 2.83284 2.81963 2.82172 2.90730 2.91305 2.11392 2.93097 2.08651 2.08828 2.89134 2.10545 2.08850 2.67466 2.68061 2.67535 2.67947 2.10666 2.08785 2.09451 2.09518 2.67266 2.07395 2.67126 2.07392 2.66602 2.06997 2.66743 2.07142 2.66984 2.07094 2.67164 2.07112 2.67553 2.07139 2.67443 2.07178 2.07088 2.07097 1.89525 1.93628 1.99569 1.92677 2.00485 1.95689 1.94075 1.92681 1.90181 1.86761 1.86631 2.06229 1.87245 1.88224 1.89211 1.88050 1.86557 2.00222 1.96157 1.86687 1.89716 1.85840 1.87003 2.09315 2.11693 2.07255 2.08882 2.12061 2.07274 1.99086 1.92985 1.85274 1.87343 1.94040 1.87392 1.91413 1.89832 1.92159 1.89656 1.92317 1.90969 2.10891 2.08403 2.09025 2.10837 2.08463 2.09018 2.10510 2.08121 2.09685 2.10534 2.06957 2.10803 2.09506 2.09212 2.09599 2.09598 2.09195 2.09525 2.09918 2.09109 2.09291 2.09914 2.09132 2.09273 2.08553 2.09890 2.09875 2.08477 2.09862 2.09978 -0.58647 1.52684 -2.72922 -2.98199 -0.91007 1.18225 -0.79604 -2.93008 1.28454 -3.08859 1.06057 -1.00801 -1.06970 3.07021 1.06619 1.18438 -0.95889 -2.96292 -3.02264 1.08159 -0.96607 0.97279 -1.20617 3.02936 2.21718 -0.96061 -1.90996 1.19544 0.10216 -3.07563 -2.53083 0.65991 1.58674 -1.50570 -0.42621 2.76453 -1.06056 3.07828 1.03363 1.07278 -1.07157 -3.11622 3.08587 0.94151 -1.10314 -1.43156 2.77862 0.68643 0.78087 -1.29213 2.89886 2.79026 0.71725 -1.37494 3.10470 -0.03639 -0.00161 3.14048 -3.11106 0.03903 -0.00525 -3.13834 -3.08573 0.05135 0.00806 -3.13804 3.08862 -0.07613 -0.00427 3.11417 0.00534 -3.14073 -3.13676 0.00036 -0.00452 3.14047 -3.14159 0.00340 0.00840 -3.13830 3.14142 -0.00528 -0.00308 3.13878 -3.12100 0.02085 -0.00220 3.13961 -3.13931 0.00251 -0.00291 -3.14000 3.13528 -0.00181 -0.00461 3.13676 -3.14109 0.00028 0.00668 -3.13942 -3.13518 0.00190 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000009 0.009435 0.001840 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.929281e-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 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 9 40 10 41 4 5 6 7 8 21 9 22 23 10 24 25 11 13 12 14 26 27 28 29 15 30 16 31 17 32 18 33 19 34 20 35 19 36 20 37 38 39 1.4639 1.0036 1.487 0.9873 1.499 1.4921 1.4932 1.5385 1.5416 1.1186 1.551 1.1041 1.1051 1.5301 1.1142 1.1052 1.4154 1.4185 1.4157 1.4179 1.1148 1.1048 1.1084 1.1088 1.4143 1.0975 1.4136 1.0975 1.4108 1.0954 1.4115 1.0961 1.4128 1.0959 1.4138 1.096 1.4158 1.0961 1.4153 1.0963 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 4 4 5 3 3 3 7 7 8 3 3 3 9 9 22 3 3 3 10 10 24 4 4 11 4 4 12 1 1 1 5 5 26 2 2 2 6 6 28 7 7 15 8 8 16 7 7 17 8 8 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 40 41 5 6 6 7 8 21 8 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 13 13 12 14 14 5 26 27 26 27 27 6 28 29 28 29 29 15 30 30 16 31 31 17 32 32 18 33 33 19 34 34 20 35 35 19 36 36 20 37 37 17 38 38 18 39 39 108.5858 110.9499 114.3326 110.401 114.8665 112.1216 111.1996 110.4018 108.959 107.0077 106.9294 118.1592 107.2829 107.8437 108.4145 107.7407 106.8917 114.7165 112.3887 106.9669 108.6965 106.4773 107.1496 119.9239 121.2944 118.7496 119.683 121.499 118.7595 114.0648 110.5798 106.1529 107.3326 111.1816 107.3671 109.6741 108.7763 110.1106 108.6561 110.1827 109.4081 120.831 119.4058 119.7632 120.8006 119.4413 119.7577 120.6127 119.2371 120.1484 120.6268 118.5822 120.7775 120.0383 119.8703 120.0908 120.0904 119.8595 120.0499 120.2739 119.8115 119.914 120.2724 119.8235 119.9042 119.4927 120.2576 120.2497 119.4483 120.243 120.3082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 40 40 40 41 41 41 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 8 8 21 21 3 3 7 7 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 13 13 4 4 11 11 4 4 14 14 4 4 12 12 7 7 30 30 8 8 31 31 7 7 32 32 8 8 33 33 11 11 34 34 12 12 35 35 13 13 36 36 14 14 37 1 1 1 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 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 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 9 9 9 10 10 10 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 5 26 27 6 28 29 7 8 21 7 8 21 9 22 23 9 22 23 10 24 25 10 24 25 11 13 11 13 11 13 12 14 12 14 12 14 1 26 27 1 26 27 1 26 27 2 28 29 2 28 29 2 28 29 15 30 15 30 17 32 17 32 16 31 16 31 18 33 18 33 19 34 19 34 20 35 20 35 19 36 19 36 20 37 20 37 17 38 17 38 18 39 18 39 15 38 15 38 16 39 16 -33.6154 87.4622 -156.3895 -170.8714 -52.162 67.7218 -45.6651 -167.9298 73.5484 -177.0082 60.7271 -57.7947 -61.254 175.9408 61.1165 67.8883 -54.917 -169.7413 -173.2236 61.9379 -55.3913 55.7126 -69.126 173.5448 127.1782 -54.911 -109.2909 68.6199 5.99 -176.0992 -144.923 37.8929 90.9992 -86.1849 -24.3322 158.4837 -60.7517 176.3835 59.2359 61.482 -61.3828 -178.5304 176.8257 53.9609 -63.1866 -82.0204 159.196 39.343 44.7372 -74.0464 166.1007 159.8703 41.0867 -78.7662 177.8632 -2.1144 -0.1006 179.9219 -178.2267 2.2673 -0.292 -179.798 -176.7975 2.9488 0.4637 -179.79 176.9642 -4.3594 -0.2452 178.4312 0.3081 -179.9506 -179.7144 0.0269 -0.2604 179.9346 -180.006 0.1891 0.4786 -179.8099 179.9801 -0.3083 -0.1768 179.8391 -178.8241 1.1919 -0.1225 179.8867 -179.8633 0.1459 -0.1668 -179.9091 179.6378 -0.1045 -0.2674 179.7234 -179.9786 0.0122 0.3836 -179.8743 -179.6324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.18739999999985 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,5,6,9,10,7,8,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3/rA:41OONCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s5;s2s6;s7;s8;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s4;s5;s5;s6;s6;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.754993 0.000000 3.172278 3.332906 0.000000 3.922140 4.674734 1.511380 0.000000 2.466681 3.260150 1.492686 2.496210 0.000000 2.955749 2.455258 1.502233 2.470706 2.475587 0.000000 4.732278 5.757745 2.500522 1.522020 2.887677 3.825412 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3.043741 1.530056 5.064140 4.313879 3.834815 0.000000 4.899560 6.494541 3.658200 2.557867 3.743530 4.863788 1.415356 3.514124 3.818147 6.153585 0.000000 5.812732 6.383971 3.746199 2.557776 5.024795 3.944108 3.348659 1.415734 5.527951 5.379021 3.913119 0.000000 5.532607 6.115483 3.086577 2.578067 3.358780 4.506366 1.418535 3.164411 4.336363 5.480492 2.438615 4.183834 0.000000 5.921839 5.579085 2.953923 2.582830 4.343956 3.298084 3.329499 1.417918 5.461848 4.303657 4.556865 2.438534 3.419308 0.000000 6.039743 7.659850 4.849515 3.865730 4.735611 6.164644 2.460767 4.697169 4.816146 7.368329 1.414321 5.058864 2.822649 5.566107 0.000000 7.124305 7.416624 4.913112 3.865524 6.282505 4.957579 4.563867 2.460085 6.894853 6.257944 5.149433 1.413583 5.154575 2.821935 6.149396 0.000000 6.557234 7.333044 4.427001 3.874799 4.428727 5.880547 2.457795 4.439504 5.229181 6.808691 2.817848 5.271653 1.410785 4.677563 2.443411 6.155412 0.000000 7.209949 6.730271 4.334598 3.879393 5.748387 4.454983 4.548728 2.458088 6.838786 5.355054 5.654478 2.818307 4.554567 1.411541 6.574153 2.443175 5.654776 0.000000 6.784744 8.033535 5.164794 4.384904 5.026492 6.597796 2.846945 5.079234 5.442535 7.655512 2.448845 5.647446 2.451308 5.620753 1.412816 6.600762 1.415849 6.578857 0.000000 7.743176 7.573974 5.155448 4.387687 6.591439 5.175554 5.061953 2.847342 7.466010 6.253097 5.908597 2.449675 5.313761 2.451434 6.833223 1.413772 6.326806 1.415260 7.022746 0.000000 3.378781 4.657597 2.160410 1.118617 2.899849 2.701735 2.150589 2.152208 2.984400 4.176023 2.579300 2.618378 3.460339 3.437511 3.992552 4.022417 4.608111 4.595994 4.825489 4.835096 0.000000 2.789390 2.403880 2.103447 3.434037 1.104131 2.701479 3.909346 4.598234 2.169472 2.618961 4.824506 5.840003 4.137335 4.838559 5.749325 7.013296 5.176371 6.199207 5.903854 7.171548 3.868813 0.000000 3.446378 4.051002 2.111434 2.752934 1.105065 3.433861 2.530250 4.083502 2.161311 3.984964 3.338288 5.281016 2.650646 4.497470 4.067219 6.517334 3.514269 5.896889 4.144014 6.781900 3.311131 1.774634 0.000000 2.486705 2.583909 2.176758 2.761790 2.894345 1.114151 4.176280 3.380798 3.044887 2.162248 4.933828 4.065618 5.107402 4.056204 6.300014 5.158556 6.431566 5.146373 6.947915 5.626858 2.530744 3.201733 3.900168 0.000000 4.092660 3.371206 2.100996 2.621384 3.429747 1.105179 4.077551 2.475878 4.233890 2.126438 5.173033 3.361621 4.681672 2.609573 6.481212 4.147409 6.091195 3.558485 6.873753 4.234586 2.958834 3.663476 4.196281 1.785754 0.000000 2.129128 3.859751 3.514465 4.124640 2.163005 4.211078 4.186738 5.635542 1.114800 4.571671 4.356633 6.557586 4.809107 6.376803 5.099923 7.928787 5.483391 7.776852 5.620238 8.468299 4.017049 2.478585 2.418674 4.086192 5.245257 0.000000 2.064870 4.288512 2.907091 2.898050 2.205582 3.652653 3.051937 4.399620 1.104842 4.579435 3.005030 5.076420 4.105808 5.427084 4.030549 6.484647 4.900771 6.760555 4.876500 7.218925 2.476176 3.098685 2.533948 3.344000 4.500707 1.788505 0.000000 4.235105 2.121446 3.449721 4.579457 4.118006 2.157446 5.917549 4.761801 4.800626 1.108383 7.005054 5.664628 6.370742 4.654692 8.273260 6.367113 7.736689 5.480833 8.597689 6.291197 4.822802 3.722216 5.067550 2.575429 2.319450 5.575258 5.484213 0.000000 4.210255 2.138715 2.678722 4.077110 3.110387 2.177384 5.083712 4.472725 4.237068 1.108751 6.304219 5.697819 5.205553 4.170069 7.399682 6.504648 6.480747 5.211395 7.479590 6.302247 4.652836 2.509906 3.829202 3.079079 2.594567 4.843543 5.024162 1.809577 0.000000 4.571165 6.477599 3.907138 2.748034 4.015546 4.869445 2.175567 3.715369 3.726978 6.234308 1.097495 3.844569 3.433681 4.965687 2.178505 5.140750 3.915337 6.025849 3.441435 6.104432 2.297854 5.118095 3.868216 4.692611 5.201095 4.351665 2.734709 7.013138 6.570493 0.000000 5.569650 6.580510 4.061738 2.746099 5.151355 4.265425 3.441113 2.176276 5.345056 5.774549 3.625521 1.097476 4.534961 3.433708 4.801393 2.177766 5.521685 3.915780 5.638199 3.442160 2.368433 6.061949 5.434739 4.118123 3.882435 6.366060 4.725383 6.098473 6.232698 3.273050 0.000000 5.708727 5.779245 2.893622 2.776337 3.350653 4.208390 2.174856 3.102469 4.622130 4.988708 3.430044 4.319336 1.095390 2.915034 3.918036 5.148069 2.177723 4.039778 3.444254 5.037262 3.835697 3.898631 2.758238 5.007211 4.289224 5.125471 4.622013 5.834172 4.542342 4.336684 4.887596 0.000000 5.745977 5.088652 2.632083 2.771534 3.877560 3.112537 3.403020 2.167760 5.202362 3.821494 4.775626 3.426066 3.201551 1.096144 5.714503 3.917845 4.477803 2.185740 5.596971 3.449144 3.782013 4.188870 3.975054 4.073710 2.632671 6.011988 5.356264 4.290606 3.442591 5.310561 4.331023 2.417499 0.000000 6.556515 8.435816 5.762459 4.735330 5.569095 7.007884 3.449926 5.567561 5.399173 8.242854 2.178343 5.742750 3.918533 6.537156 1.095901 6.813731 3.439025 7.497192 2.179359 7.623144 4.661235 6.595702 4.951150 7.014115 7.351256 5.602308 4.501041 9.137106 8.351118 2.504938 5.316034 5.013915 6.754602 0.000000 7.813911 8.277033 5.863435 4.734323 7.191053 5.843721 5.373621 3.449458 7.657389 7.171246 5.744762 2.177639 6.051899 3.917911 6.687634 1.095994 6.956143 3.438625 7.245122 2.179856 4.703266 7.964708 7.440669 5.898554 5.049741 8.700570 7.152815 7.219504 7.499938 5.599538 2.503967 6.146669 5.013767 7.218572 0.000000 7.391881 7.906633 5.125489 4.751255 5.103992 6.562966 3.448096 5.180028 6.047708 7.341086 3.913977 6.075263 2.174724 5.154188 3.437572 6.824521 1.096137 6.018863 2.180384 6.802369 5.583410 5.693334 4.133506 7.227082 6.735360 6.216786 5.841300 8.262737 6.863484 5.011466 6.442575 2.505885 4.819511 4.346648 7.657507 0.000000 7.954923 7.160168 4.988616 4.756638 6.349227 5.074882 5.352948 3.448503 7.570041 5.726855 6.537365 3.914636 5.126785 2.175704 7.373552 3.437733 6.155819 1.096345 7.211588 2.179919 5.562191 6.658530 6.457180 5.881628 4.176210 8.455825 7.596228 5.784453 5.414447 6.997620 5.012108 4.436811 2.517784 8.339162 4.346594 6.344520 0.000000 7.745790 9.033166 6.230461 5.480711 6.005888 7.677132 3.942811 6.134162 6.371403 8.695631 3.443523 6.646255 3.444582 6.618214 2.181117 7.525938 2.183765 7.502558 1.095866 7.921638 5.898448 6.834554 5.063644 8.028999 7.959529 6.428562 5.803126 9.654722 8.476302 4.348165 6.617357 4.350176 6.575718 2.514468 8.117819 2.514558 8.081131 0.000000 8.798309 8.526174 6.221560 5.483461 7.665979 6.170274 6.114429 3.943256 8.556085 7.163304 6.922042 3.443978 6.290305 3.445263 7.777530 2.181860 7.222579 2.183899 7.917561 1.095914 5.908936 8.210395 7.848511 6.616137 5.176683 9.560934 8.309175 7.100092 7.185359 7.114334 4.348335 5.979468 4.357485 8.536130 2.514572 7.620353 2.514902 8.759978 0.000000 1.003644 1.766481 3.101836 4.082580 2.550493 2.746343 4.994366 5.234530 2.021623 2.743974 5.539887 6.087906 5.787554 5.865056 6.694977 7.318317 6.894003 7.129467 7.300905 7.780849 3.856800 2.426284 3.579712 2.333769 3.811074 2.576790 2.873028 3.470505 3.481076 5.331180 6.001673 5.775444 5.566817 7.310922 8.075377 7.636918 7.771481 8.279261 8.810345 0.000000 3.553076 0.987286 4.115266 5.492210 3.892063 3.330976 6.532836 6.237876 4.216740 2.058054 7.448908 7.271395 6.946322 6.324410 8.582118 8.236670 8.141187 7.407653 8.894924 8.302668 5.638679 3.092900 4.834768 3.482664 4.114992 4.571216 5.200920 2.364293 2.477891 7.455030 7.510778 6.530402 5.761901 9.367024 9.104014 8.642916 7.735898 9.872654 9.209550 2.550764 0.000000 0.3555501 0.2966066 0.1933381 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= 236 236 236 236 236 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 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= 13203 NPrTT= 66913 LenC2= 12003 LenP2D= 38606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 8.33D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 236 236 236 236 237 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -864.090639588288 -864.194024435632 -0.103384847344 -864.396502413173 -0.202477977541 -864.404362533681 -0.007860120508 -864.409711752155 -0.005349218473 -864.410263371752 -0.000551619597 -864.410299051130 -0.000035679378 -864.410303455874 -0.000004404745 -864.410405198505 -0.000101742630 -864.410408235374 -0.000003036870 -864.410407233218 0.000001002156 -864.410408486057 -0.000001252839 -864.410408490582 -0.000000004525 -864.410408491043 -0.000000000461 -864.410408491174 -0.000000000131 -864.410408491146 0.000000000027 -864.410408491 16 8.607252957146e+02 -5.149151750611e+03 1.856338022667e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197228 IEndB= 197228 NGot= 402653184 MDV= 402531403 LenX= 402531403 LenY= 402472398 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.44354452e-01 -4.90810065e-01 -1.95061498e-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 40 41 8 8 7 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 1 -0.020458972 0.016307894 0.008089571 0.000843102 0.030936390 0.000409024 -0.000900807 -0.002303825 0.012197174 -0.003639931 0.007839912 -0.003466688 0.008410151 -0.000784509 -0.013162215 -0.002590212 -0.014568389 -0.006475874 -0.007853705 0.005485995 0.007558641 0.000394940 0.009618845 0.007482064 0.006151854 -0.000547817 0.003809321 0.000839583 -0.005604877 -0.005239220 -0.000779706 -0.000022605 0.002706881 0.000651946 0.000198770 0.002755212 -0.004418085 -0.000753666 -0.006893329 0.002311468 0.003640971 -0.007661897 0.006956575 -0.000874426 0.008374650 -0.001745171 -0.006846646 0.008050019 0.001782683 -0.001190009 -0.009300350 -0.001617079 -0.001394395 -0.008734867 0.010426949 -0.002072842 -0.000603347 -0.005243746 -0.009296405 -0.001559841 0.001751919 -0.003779149 -0.004995836 0.002534621 -0.001917937 0.005044004 -0.005695988 0.000609356 0.002678912 0.000973258 -0.001338783 -0.002581982 0.005706709 0.002825415 -0.002377260 0.008350083 -0.003373295 -0.002464753 0.006735633 -0.002281512 -0.002904228 -0.002084162 -0.004250520 -0.002071386 -0.002494936 -0.008570326 0.003389065 -0.003226809 0.001574596 0.004840071 0.001593363 0.002678155 0.005084478 -0.001294235 0.000593890 -0.001981366 -0.000676887 0.003068875 -0.000786770 0.003355701 -0.000061572 0.003796183 -0.001417933 -0.003221553 0.003744715 0.001834761 -0.000814026 -0.004523704 -0.001432065 -0.001294678 -0.004793177 0.005306934 -0.001015974 -0.000583046 -0.002886164 -0.004706722 -0.000816047 -0.000212002 -0.002992576 -0.000778372 -0.006243637 0.000499972 0.004745566 0.030936390 0.005996305 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -864.423968125856 -864.423978967655 -0.000010841799 -864.423978940308 0.000000027347 -864.423979018325 -0.000000078017 -864.423979026888 -0.000000008563 -864.423979028151 -0.000000001263 -864.423979028162 -0.000000000011 -864.423979028179 -0.000000000017 -864.423979028 8 8.599702821722e+02 -5.126112476156e+03 1.845489902889e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197228 IEndB= 197228 NGot= 402653184 MDV= 402531403 LenX= 402531403 LenY= 402472398 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V -18.784454 -18.715608 -13.989277 -9.958980 -9.934561 -9.918063 -9.916482 -9.912265 -9.910880 -9.905575 -9.904025 -9.903809 -9.903681 -9.903570 -9.903377 -9.902934 -9.902174 -9.901176 -9.899525 -9.898362 -0.945525 -0.886554 -0.835286 -0.775100 -0.769471 -0.708606 -0.683898 -0.672224 -0.669850 -0.667201 -0.642173 -0.597751 -0.562684 -0.548958 -0.537884 -0.533097 -0.527249 -0.498346 -0.481027 -0.463209 -0.454507 -0.437698 -0.428424 -0.415007 -0.404558 -0.393809 -0.392232 -0.389636 -0.385647 -0.379937 -0.370802 -0.367410 -0.360566 -0.355532 -0.347192 -0.339995 -0.324384 -0.322705 -0.315674 -0.312434 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0.705478 0.720572 0.727382 0.733080 0.759140 0.765860 0.795429 0.822167 0.841025 0.843088 0.874860 0.878896 0.893592 0.894868 0.917282 0.927607 0.931612 0.944676 0.948635 0.968422 0.976767 1.002427 1.008686 1.021076 1.025140 1.052321 1.062372 1.090208 1.097353 1.106561 1.111989 1.130978 1.149020 1.151120 1.175342 1.187837 1.197229 1.210374 1.222446 1.236919 1.242787 1.294376 1.303632 1.323838 1.370845 1.395438 1.406909 1.435674 1.507975 1.537536 1.628869 1.634852 1.789175 22.312810 22.392188 22.507003 22.523861 22.543914 22.561282 22.567969 22.581889 22.621227 22.641934 22.652110 22.680285 22.696531 22.698484 22.704099 22.775503 22.804366 31.570048 41.451167 41.559076 29.119411 29.118392 22.049186 15.959864 15.957345 15.959962 15.956983 15.954297 15.954483 15.957257 15.955666 15.955835 15.955536 15.955579 15.956315 15.956337 15.954628 15.954636 15.954125 15.954201 2.548194 2.494531 1.734666 1.519828 1.491319 1.540600 1.559249 1.592083 1.615481 1.651460 1.629251 1.606928 1.550384 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1.905347 1.889077 2.347064 2.292272 1.813327 2.298152 2.022350 1.874367 2.106911 1.806585 2.032264 2.164152 1.809383 1.680234 2.350533 1.852121 2.657502 3.291490 1.995912 2.796165 2.293054 1.798912 2.004245 2.115741 2.372380 2.576556 2.452890 2.916564 2.556730 2.454697 2.481545 2.505337 2.727306 3.128001 2.429283 2.771219 2.804610 2.667125 2.809216 2.935054 2.922364 2.941743 2.865428 2.869990 2.904591 2.920535 2.783769 2.930918 2.771189 2.958743 3.012293 3.052140 2.656287 2.776534 2.884568 2.820029 2.746340 2.872972 2.702199 2.741494 2.623112 2.632900 2.752427 2.728333 2.774769 2.776904 3.186787 2.859362 3.048965 2.890162 2.855478 3.053887 2.916633 3.018472 2.975818 3.909403 4.556879 4.850626 57.408303 57.405198 57.406389 57.404692 57.411085 57.406085 57.406595 57.404071 57.380760 57.391817 57.395050 57.394362 57.398086 57.399573 57.391997 57.383141 57.386913 80.070511 105.852198 105.847669 8.599702821722D+02 PT15119.500S 2017-12-18T17:58:36.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O N 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 H -0.460415 -0.451851 -0.147012 -0.361789 -0.470999 -0.365043 0.494340 0.456924 -0.309655 -0.388133 -0.465708 -0.449299 -0.347564 -0.365454 -0.229551 -0.228137 -0.248871 -0.249897 -0.249242 -0.250223 0.197486 0.244158 0.245149 0.252341 0.228882 0.193993 0.214569 0.216735 0.239009 0.234009 0.235639 0.242630 0.260112 0.228069 0.226845 0.228954 0.228398 0.231477 0.231158 0.353833 0.354130 0.00000 -9.91806 -9.91648 -9.91226 -9.91088 -9.90557 -9.90403 -9.90381 -9.90368 -9.90357 -9.90338 -9.90293 -9.90217 -9.90118 -9.89953 -9.89836 -0.94552 -0.88655 -0.83529 -0.77510 -0.76947 -0.70861 -0.68390 -0.67222 -0.66985 -0.66720 -0.64217 -0.59775 -0.56268 -0.54896 -0.53788 -0.53310 -0.52725 -0.49835 -0.48103 -0.46321 -0.45451 -0.43770 -0.42842 -0.41501 -0.40456 -0.39381 -0.39223 -0.38964 -0.38565 -0.37994 -0.37080 -0.36741 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137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V -18.78445 -18.71561 -13.98928 -9.95898 -9.93456 -9.91806 -9.91648 -9.91226 -9.91088 -9.90557 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13230 0.85954 0.94043 0.90335 1.02223 1.27679 1.15198 0.26413 0.48783 0.42743 1.13230 0.85962 0.93464 0.91187 1.25500 0.97095 1.22553 0.48948 0.23867 0.49509 1.15942 0.83084 0.82622 0.79130 0.89359 0.92582 1.18130 0.04347 0.11888 0.37206 1.17433 0.81390 0.72103 0.72047 0.87350 0.83076 0.90111 0.05852 0.04965 0.18744 1.17431 0.81416 0.73082 0.65564 0.90105 0.83760 0.90130 0.18961 0.12274 0.13996 1.17428 0.81418 0.72998 0.63703 0.79835 0.92755 0.92309 0.05214 0.12338 0.16704 1.17441 0.81383 0.75353 0.41765 0.88562 0.77177 0.91980 -0.14055 0.19728 -0.27485 1.17442 0.81386 0.75298 0.42965 0.78619 0.87230 0.91666 0.14965 -0.08497 -0.25821 1.17443 0.81425 0.74168 0.60124 0.78197 0.90724 0.88842 0.08048 0.18013 0.13107 1.17445 0.81417 0.74463 0.62909 0.94149 0.70591 0.92232 0.19738 0.04456 0.17542 1.17439 0.81402 0.75160 0.55790 0.91550 0.77042 0.92775 0.09430 0.24859 0.20447 1.17438 0.81403 0.75094 0.55926 0.79630 0.88833 0.92928 0.20567 0.10988 0.20827 1.17437 0.81398 0.75127 0.55219 0.92357 0.76305 0.93021 0.05423 0.22183 0.17036 1.17437 0.81400 0.75015 0.55237 0.79374 0.90118 0.92288 0.20085 0.09135 0.17389 1.17441 0.81413 0.75467 0.52639 0.91684 0.75987 0.92759 0.05874 0.23429 0.06302 1.17442 0.81414 0.75526 0.52349 0.78794 0.89157 0.92340 0.19825 0.10529 0.05015 1.17441 0.81412 0.75417 0.53014 0.91365 0.75987 0.93134 0.00862 0.24551 0.10972 1.17441 0.81412 0.75372 0.53179 0.79013 0.88535 0.92925 0.20924 0.03364 0.12410 1.17442 0.81417 0.75472 0.54075 0.93088 0.76282 0.90850 0.13961 0.24194 -0.02293 1.17442 0.81417 0.75459 0.53893 0.79546 0.90020 0.90686 0.22510 0.15444 -0.01824 0.51363 0.27604 0.51609 0.23856 0.51348 0.24724 0.50594 0.24857 0.51337 0.25453 0.51426 0.30626 0.51973 0.26427 0.51543 0.27670 0.51204 0.27247 0.51602 0.25233 0.51591 0.25501 0.51540 0.24340 0.51362 0.22846 0.51626 0.25901 0.51623 0.26077 0.51635 0.26037 0.51664 0.26089 0.51598 0.25706 0.51607 0.25729 0.46242 0.15811 0.48369 0.14874 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 C C H H H H H H H H H H H H H H H H H H H H H -0.465999 -0.513152 -0.142911 -0.330688 -0.467203 -0.347022 0.481495 0.447466 -0.300908 -0.349413 -0.458938 -0.436342 -0.355048 -0.374782 -0.229945 -0.223905 -0.241549 -0.245751 -0.244871 -0.245931 0.210336 0.245349 0.239282 0.245494 0.232105 0.179478 0.216004 0.207871 0.215486 0.231646 0.229083 0.241198 0.257921 0.224729 0.223000 0.223284 0.222479 0.226958 0.226650 0.379468 0.367575 0.00000 -6.17454337e-01 -4.26755244e-02 -1.20554409e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5694 -0.1085 -3.0642 3.4444 -104.8143 -118.2378 -114.9241 -5.2221 8.1451 -14.8657 7.8444 -5.5791 -2.2653 -5.2221 8.1451 -14.8657 16.5365 -13.2715 -46.0579 -61.2044 19.3363 -29.5008 9.3187 -35.9521 -70.9613 27.0947 -3028.2126 -3472.8751 -848.9663 -133.3658 -77.8053 28.3796 -331.7909 -112.6673 -126.1510 -990.5818 -635.8131 -802.7626 -67.1114 56.2860 35.9754 0 -864.423979 6.909E-9 9.887E-6 5.8321218,-4.1479024,-1.6842194,-3.8824977,6.0557175,-11.0522549 C01[X(C17H21N1O2)] -0.6174543 -0.0426755 -1.2055441 @ -0.000003056 0.000012767 -0.000008128 0.000022639 -0.000015933 0.000032931 0.000012816 0.000032437 -0.000013462 -0.000001717 -0.000040220 0.000003388 0.000007969 -0.000011398 -0.000007830 -0.000004184 0.000011650 -0.000016271 -0.000002377 -0.000008243 0.000016223 0.000008388 0.000021709 -0.000014998 0.000002076 0.000008786 -0.000005044 -0.000003115 -0.000031386 -0.000017861 0.000011042 0.000007994 0.000001454 -0.000002191 -0.000006227 0.000002380 -0.000018011 0.000002156 0.000005129 -0.000008912 -0.000003699 -0.000002835 -0.000003666 0.000001678 0.000003492 0.000003209 0.000003702 0.000000203 0.000011194 0.000001511 0.000000951 -0.000000113 -0.000005181 0.000001625 -0.000002879 0.000000173 -0.000001029 0.000000879 0.000002173 -0.000007963 -0.000009140 0.000004680 0.000003401 0.000002925 -0.000006570 0.000006653 0.000002702 -0.000001033 0.000003804 -0.000003430 -0.000009905 0.000007567 0.000002619 -0.000008215 0.000006077 -0.000011091 0.000002411 0.000014827 -0.000003062 -0.000006174 -0.000006524 -0.000003121 0.000009819 0.000000837 0.000001166 0.000013515 0.000005602 -0.000001413 -0.000006588 -0.000000180 0.000000180 -0.000001591 -0.000003253 0.000007684 -0.000005840 0.000001424 0.000003725 0.000006543 0.000002617 -0.000002553 -0.000000276 0.000002141 -0.000001134 0.000000329 -0.000003469 0.000000666 0.000000531 0.000004174 0.000002162 0.000000367 -0.000000971 -0.000000906 0.000000907 0.000004078 0.000001089 0.000001068 -0.000002613 0.000002964 0.000008135 0.000001803 -0.000022026 0.000013438 -0.000020349 250.18739999999985 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,5,6,9,10,7,8,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3/rA:41OONCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s5;s2s6;s7;s8;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s4;s5;s5;s6;s6;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000234162 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,5,6,9,10,7,8,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3/rA:41OONCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s5;s2s6;s7;s8;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s4;s5;s5;s6;s6;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2829.inp" -scrdir="/scratch/" chk=000234162-Freq.chk nprocshared=4 mem=3GB #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 000234162 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 12 12 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 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 0 0 2 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 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| 0.000530 0.000084 0.059852 0.022516 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.990955e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1556.2282781290 242 564 242 73 73 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 0 250.18739999999985 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,5,6,9,10,7,8,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3/rA:41OONCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s5;s2s6;s7;s8;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s4;s5;s5;s6;s6;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.732718 0.000000 3.151753 3.212797 0.000000 3.803305 4.545989 1.498999 0.000000 2.529897 3.037557 1.492135 2.513296 0.000000 3.068139 2.466587 1.493191 2.457051 2.515928 0.000000 4.582425 5.607709 2.520090 1.538491 2.902502 3.837704 0.000000 5.083830 5.363920 2.508919 1.541563 3.856358 2.949238 2.506881 0.000000 1.463926 3.354312 2.610820 3.164538 1.550993 3.231774 3.514731 4.646967 0.000000 3.487773 1.486958 2.545831 3.851695 3.043741 1.530056 5.064139 4.313880 3.834815 0.000000 4.899559 6.494542 3.658200 2.557866 3.743530 4.863788 1.415355 3.514124 3.818148 6.153585 0.000000 5.812732 6.383972 3.746200 2.557775 5.024795 3.944109 3.348659 1.415734 5.527951 5.379021 3.913118 0.000000 5.532606 6.115483 3.086576 2.578066 3.358780 4.506366 1.418535 3.164411 4.336363 5.480492 2.438615 4.183834 0.000000 5.921840 5.579086 2.953924 2.582831 4.343957 3.298084 3.329499 1.417919 5.461848 4.303657 4.556865 2.438535 3.419308 0.000000 6.039743 7.659851 4.849515 3.865730 4.735612 6.164644 2.460768 4.697169 4.816147 7.368329 1.414321 5.058864 2.822649 5.566108 0.000000 7.124306 7.416625 4.913113 3.865524 6.282506 4.957579 4.563867 2.460084 6.894853 6.257944 5.149433 1.413583 5.154575 2.821935 6.149396 0.000000 6.557234 7.333045 4.427002 3.874799 4.428727 5.880547 2.457795 4.439504 5.229182 6.808691 2.817848 5.271653 1.410785 4.677563 2.443411 6.155412 0.000000 7.209950 6.730271 4.334599 3.879392 5.748387 4.454983 4.548728 2.458087 6.838786 5.355054 5.654477 2.818307 4.554567 1.411541 6.574152 2.443175 5.654775 0.000000 6.784744 8.033535 5.164793 4.384903 5.026492 6.597796 2.846945 5.079234 5.442535 7.655511 2.448845 5.647446 2.451309 5.620753 1.412816 6.600761 1.415849 6.578856 0.000000 7.743176 7.573974 5.155448 4.387686 6.591440 5.175553 5.061953 2.847342 7.466010 6.253097 5.908597 2.449675 5.313761 2.451434 6.833223 1.413772 6.326806 1.415259 7.022746 0.000000 3.378781 4.657597 2.160411 1.118617 2.899849 2.701736 2.150589 2.152209 2.984400 4.176023 2.579300 2.618378 3.460339 3.437512 3.992552 4.022417 4.608111 4.595995 4.825488 4.835096 0.000000 2.789391 2.403880 2.103447 3.434037 1.104131 2.701479 3.909346 4.598235 2.169472 2.618961 4.824505 5.840003 4.137334 4.838559 5.749325 7.013296 5.176371 6.199207 5.903853 7.171548 3.868813 0.000000 3.446377 4.051002 2.111433 2.752934 1.105065 3.433861 2.530250 4.083502 2.161310 3.984963 3.338288 5.281017 2.650646 4.497470 4.067220 6.517334 3.514269 5.896889 4.144014 6.781900 3.311131 1.774634 0.000000 2.486706 2.583910 2.176758 2.761790 2.894345 1.114151 4.176280 3.380797 3.044887 2.162247 4.933827 4.065618 5.107401 4.056204 6.300014 5.158556 6.431566 5.146373 6.947915 5.626857 2.530744 3.201733 3.900167 0.000000 4.092661 3.371206 2.100996 2.621384 3.429747 1.105179 4.077551 2.475878 4.233890 2.126437 5.173033 3.361622 4.681671 2.609573 6.481212 4.147410 6.091195 3.558486 6.873753 4.234586 2.958834 3.663476 4.196281 1.785753 0.000000 2.129128 3.859750 3.514464 4.124640 2.163004 4.211078 4.186737 5.635542 1.114800 4.571671 4.356633 6.557586 4.809106 6.376803 5.099923 7.928787 5.483391 7.776851 5.620238 8.468299 4.017049 2.478585 2.418674 4.086192 5.245257 0.000000 2.064870 4.288513 2.907091 2.898050 2.205582 3.652653 3.051937 4.399620 1.104843 4.579435 3.005029 5.076420 4.105808 5.427084 4.030549 6.484647 4.900771 6.760555 4.876500 7.218925 2.476175 3.098685 2.533948 3.344000 4.500707 1.788506 0.000000 4.235106 2.121446 3.449721 4.579457 4.118007 2.157446 5.917549 4.761801 4.800626 1.108384 7.005054 5.664628 6.370741 4.654692 8.273260 6.367113 7.736690 5.480833 8.597689 6.291196 4.822802 3.722216 5.067550 2.575429 2.319450 5.575258 5.484213 0.000000 4.210256 2.138716 2.678722 4.077110 3.110388 2.177384 5.083712 4.472726 4.237069 1.108751 6.304218 5.697820 5.205552 4.170069 7.399683 6.504648 6.480746 5.211395 7.479590 6.302247 4.652836 2.509906 3.829202 3.079079 2.594567 4.843543 5.024163 1.809577 0.000000 4.571166 6.477601 3.907139 2.748034 4.015547 4.869446 2.175567 3.715370 3.726979 6.234308 1.097496 3.844569 3.433681 4.965688 2.178505 5.140751 3.915338 6.025849 3.441435 6.104432 2.297855 5.118096 3.868216 4.692611 5.201095 4.351666 2.734709 7.013139 6.570494 0.000000 5.569651 6.580511 4.061739 2.746099 5.151355 4.265426 3.441113 2.176275 5.345056 5.774549 3.625521 1.097476 4.534961 3.433708 4.801393 2.177766 5.521685 3.915780 5.638199 3.442160 2.368433 6.061949 5.434739 4.118123 3.882436 6.366060 4.725383 6.098474 6.232698 3.273050 0.000000 5.708727 5.779246 2.893622 2.776337 3.350653 4.208390 2.174855 3.102470 4.622129 4.988708 3.430044 4.319336 1.095390 2.915034 3.918035 5.148069 2.177723 4.039778 3.444254 5.037262 3.835697 3.898630 2.758238 5.007210 4.289224 5.125470 4.622012 5.834172 4.542342 4.336684 4.887596 0.000000 5.745977 5.088652 2.632084 2.771535 3.877561 3.112537 3.403020 2.167761 5.202362 3.821493 4.775626 3.426067 3.201551 1.096145 5.714503 3.917845 4.477803 2.185740 5.596971 3.449144 3.782013 4.188870 3.975054 4.073709 2.632671 6.011987 5.356264 4.290605 3.442591 5.310562 4.331024 2.417499 0.000000 6.556515 8.435816 5.762458 4.735330 5.569094 7.007884 3.449926 5.567561 5.399173 8.242853 2.178343 5.742749 3.918533 6.537156 1.095900 6.813731 3.439026 7.497191 2.179359 7.623144 4.661234 6.595701 4.951150 7.014114 7.351256 5.602307 4.501040 9.137106 8.351118 2.504937 5.316034 5.013915 6.754602 0.000000 7.813911 8.277034 5.863436 4.734323 7.191053 5.843722 5.373621 3.449458 7.657389 7.171246 5.744762 2.177639 6.051899 3.917911 6.687634 1.095994 6.956143 3.438624 7.245121 2.179857 4.703266 7.964708 7.440669 5.898555 5.049741 8.700570 7.152815 7.219504 7.499938 5.599538 2.503967 6.146669 5.013767 7.218571 0.000000 7.391881 7.906633 5.125489 4.751255 5.103992 6.562966 3.448096 5.180028 6.047707 7.341085 3.913977 6.075263 2.174724 5.154188 3.437572 6.824521 1.096137 6.018863 2.180384 6.802369 5.583410 5.693333 4.133507 7.227081 6.735359 6.216785 5.841300 8.262737 6.863483 5.011467 6.442575 2.505885 4.819511 4.346648 7.657507 0.000000 7.954923 7.160168 4.988616 4.756637 6.349227 5.074881 5.352947 3.448503 7.570041 5.726854 6.537364 3.914636 5.126785 2.175704 7.373552 3.437733 6.155819 1.096345 7.211588 2.179918 5.562192 6.658529 6.457180 5.881627 4.176209 8.455824 7.596228 5.784452 5.414446 6.997620 5.012108 4.436811 2.517783 8.339162 4.346594 6.344520 0.000000 7.745790 9.033166 6.230461 5.480711 6.005888 7.677133 3.942811 6.134162 6.371404 8.695631 3.443524 6.646256 3.444583 6.618215 2.181118 7.525939 2.183765 7.502558 1.095867 7.921638 5.898449 6.834554 5.063644 8.028999 7.959530 6.428563 5.803126 9.654723 8.476302 4.348166 6.617358 4.350176 6.575719 2.514468 8.117819 2.514559 8.081132 0.000000 8.798310 8.526175 6.221560 5.483461 7.665979 6.170275 6.114429 3.943255 8.556085 7.163305 6.922042 3.443979 6.290305 3.445262 7.777530 2.181860 7.222579 2.183899 7.917561 1.095914 5.908937 8.210395 7.848511 6.616137 5.176684 9.560934 8.309176 7.100092 7.185359 7.114335 4.348336 5.979468 4.357485 8.536130 2.514572 7.620352 2.514901 8.759978 0.000000 1.003644 1.766481 3.101835 4.082580 2.550493 2.746343 4.994366 5.234530 2.021623 2.743974 5.539886 6.087906 5.787553 5.865056 6.694976 7.318317 6.894002 7.129467 7.300905 7.780849 3.856799 2.426284 3.579711 2.333769 3.811073 2.576790 2.873028 3.470505 3.481077 5.331180 6.001674 5.775443 5.566817 7.310921 8.075376 7.636917 7.771481 8.279261 8.810345 0.000000 3.553077 0.987286 4.115266 5.492211 3.892063 3.330976 6.532836 6.237877 4.216741 2.058054 7.448909 7.271395 6.946322 6.324410 8.582119 8.236670 8.141188 7.407653 8.894925 8.302668 5.638680 3.092900 4.834768 3.482664 4.114992 4.571216 5.200922 2.364293 2.477891 7.455031 7.510779 6.530402 5.761901 9.367024 9.104014 8.642916 7.735898 9.872655 9.209550 2.550765 0.000000 C17H21NO2 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 0 250.18739999999985 AuxInfo=1/0/N:19,20,15,17,16,18,11,13,12,14,5,6,9,10,7,8,4,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3/rA:41OONCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s5;s2s6;s7;s8;s7;s8;s11;s12;s13;s14;s15s17;s16s18;s4;s5;s5;s6;s6;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3555501 0.2966066 0.1933381 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= 13203 NPrTT= 66913 LenC2= 12003 LenP2D= 38606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 8.33D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 235 236 236 236 237 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -864.121900188930 -864.213198792497 -0.091298603567 -864.406876609301 -0.193677816804 -864.418265196621 -0.011388587320 -864.423511958329 -0.005246761709 -864.423995542546 -0.000483584216 -864.424042257835 -0.000046715289 -864.424048184196 -0.000005926361 -864.424015729826 0.000032454371 -864.424019429335 -0.000003699509 -864.424018603456 0.000000825879 -864.424019641300 -0.000001037844 -864.424019650219 -0.000000008919 -864.424019650613 -0.000000000394 -864.424019650683 -0.000000000070 -864.424019650756 -0.000000000073 -864.424019651 16 8.599698531339e+02 -5.126111663626e+03 1.845489512712e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197632 IEndB= 197632 NGot= 402653184 MDV= 402530999 LenX= 402530999 LenY= 402471994 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652528 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 3.30D+02 9.12D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 5.78D+01 1.52D+00. 123 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 2.76D-01 4.94D-02. 123 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 6.08D-05 6.08D-04. 76 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 1.17D-08 1.09D-05. 3 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 1.18D-12 7.96D-08. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 6.79D-16 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 574 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.147 0.506 216.025 3.959 7.651 173.545 281.973 -0.082 356.303 5.477 26.857 378.768 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5738S 2017-12-18T18:22:45.000+01:00 -18.78445 -18.71562 -13.98927 -9.95898 -9.93457 -9.91807 -9.91649 -9.91229 -9.91089 -9.90557 -9.90403 -9.90381 -9.90369 -9.90358 -9.90338 -9.90294 -9.90218 -9.90118 -9.89955 -9.89838 -0.94552 -0.88656 -0.83528 -0.77510 -0.76948 -0.70861 -0.68390 -0.67223 -0.66985 -0.66720 -0.64218 -0.59775 -0.56269 -0.54896 -0.53788 -0.53310 -0.52725 -0.49835 -0.48103 -0.46321 -0.45451 -0.43770 -0.42842 -0.41501 -0.40456 -0.39381 -0.39223 -0.38964 -0.38565 -0.37994 -0.37080 -0.36741 -0.36057 -0.35553 -0.34719 -0.34000 -0.32439 -0.32271 -0.31568 -0.31244 -0.30645 -0.29581 -0.29455 -0.28867 -0.28508 -0.24454 -0.24180 -0.22545 -0.22527 -0.22097 -0.20771 -0.19110 -0.15696 -0.04716 -0.04042 -0.02968 -0.02305 0.01868 0.07928 0.08087 0.08730 0.09319 0.09584 0.10672 0.11183 0.11224 0.12408 0.12770 0.13146 0.13347 0.13515 0.13890 0.14018 0.14460 0.14734 0.15099 0.16549 0.16854 0.17185 0.18556 0.18643 0.18702 0.20306 0.20515 0.20779 0.21412 0.21852 0.22494 0.23074 0.23248 0.24437 0.25471 0.26276 0.26682 0.27747 0.28207 0.28315 0.28737 0.29627 0.29718 0.30555 0.31489 0.31758 0.32590 0.33411 0.33940 0.34375 0.35174 0.35984 0.36606 0.36733 0.36959 0.37498 0.37735 0.38267 0.38694 0.39928 0.40179 0.40647 0.40821 0.41526 0.41872 0.42873 0.43178 0.43574 0.44758 0.45767 0.46122 0.48143 0.48567 0.49265 0.50781 0.51743 0.53101 0.53807 0.55080 0.56504 0.57240 0.59658 0.60369 0.61615 0.62517 0.63264 0.63848 0.64414 0.66429 0.67575 0.68248 0.68539 0.70545 0.72058 0.72738 0.73307 0.75911 0.76588 0.79543 0.82217 0.84103 0.84304 0.87485 0.87888 0.89356 0.89485 0.91728 0.92760 0.93161 0.94464 0.94862 0.96843 0.97678 1.00242 1.00866 1.02107 1.02509 1.05231 1.06234 1.09021 1.09730 1.10655 1.11198 1.13095 1.14902 1.15109 1.17533 1.18783 1.19721 1.21037 1.22244 1.23691 1.24280 1.29436 1.30360 1.32384 1.37084 1.39541 1.40692 1.43567 1.50798 1.53754 1.62887 1.63485 1.78915 22.31280 22.39218 22.50700 22.52386 22.54391 22.56128 22.56797 22.58188 22.62122 22.64193 22.65211 22.68028 22.69652 22.69847 22.70409 22.77550 22.80435 31.57006 41.45117 41.55906 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 C C H H H H H H H H H H H H H H H H H H H H H -0.465958 -0.513095 -0.142668 -0.331165 -0.467477 -0.347158 0.481484 0.447564 -0.300813 -0.349411 -0.458767 -0.436294 -0.355298 -0.374924 -0.229911 -0.223934 -0.241512 -0.245678 -0.244875 -0.245897 0.210464 0.245401 0.239323 0.245512 0.232120 0.179489 0.216008 0.207889 0.215489 0.231664 0.229106 0.241306 0.257954 0.224731 0.223005 0.223255 0.222458 0.226966 0.226636 0.379445 0.367564 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 20 O O N C C C C C C C C C C C C C C C C C -0.086512 -0.145531 -0.142668 -0.120701 0.017246 0.130474 0.481484 0.447564 0.094683 0.073967 -0.227103 -0.207188 -0.113992 -0.116970 -0.005180 -0.000929 -0.018256 -0.023220 -0.017908 -0.019262 0.00000 -1.89581588e-01 -7.50036993e-01 -1.11247609e+00 1.83147000e+02 5.05652150e-01 2.16025488e+02 3.95885409e+00 7.65079012e+00 1.73545270e+02 -2.0353 -0.0005 -0.0003 0.0005 5.5947 11.8561 25.1216 45.9274 49.5256 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 24.8112 45.9233 49.5098 55.5952 72.8877 81.2866 117.6223 123.2052 169.1455 196.8353 201.9822 215.2658 229.0866 237.8559 264.1768 275.4026 299.6608 325.8247 397.2954 402.7640 410.4335 426.7538 477.7708 512.7789 538.4922 569.1591 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