Gaussian 09 GINC-KIMIK2072 CBGUSER 000032227 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 160.12779999999998 0 1 AuxInfo=1/0/N:12,4,5,7,13,10,11,8,9,6,3,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3/rA:31OCC3CCCCC3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s3;s3;s8;s9;s7;s10s11;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6152.inp" -scrdir="/scratch/" chk=000032227.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000032227 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 16 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 2 6 3 4 5 8 9 14 15 16 17 18 19 7 20 21 12 22 23 10 24 11 25 13 26 13 27 28 29 30 31 1.4462 1.4123 1.4915 1.5501 1.5453 1.3949 1.395 1.0975 1.0975 1.0935 1.0967 1.0955 1.0956 1.521 1.0946 1.092 1.5181 1.0967 1.0967 1.3948 1.0839 1.3949 1.0862 1.3948 1.0861 1.395 1.086 1.0948 1.0944 1.0947 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 8 2 2 2 14 14 15 2 2 2 17 17 18 1 1 1 7 7 20 6 6 6 12 12 22 3 3 10 3 3 11 8 8 13 9 9 13 7 7 7 28 28 29 10 10 11 1 2 2 2 2 2 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 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 6 3 4 5 4 5 5 8 9 9 14 15 16 15 16 16 17 18 19 18 19 19 7 20 21 20 21 21 12 22 23 22 23 23 10 24 24 11 25 25 13 26 26 13 27 27 28 29 30 29 30 30 11 31 31 110.5941 110.4677 104.766 106.6926 114.8937 110.7726 108.7874 119.9955 120.0103 119.9941 110.4279 110.3282 115.7313 107.2081 106.4055 106.309 110.4483 111.585 112.1025 108.3115 105.6288 108.5204 108.8597 112.1911 112.6503 107.6655 105.9462 109.2196 111.8394 109.5875 109.6772 109.7531 109.8532 105.9594 120.0059 123.4087 116.5796 119.9998 121.3508 118.6421 119.9992 120.0565 119.9441 119.9988 120.0156 119.9852 111.0479 110.2463 111.0684 108.0337 108.3105 108.0223 120.0022 120.0061 119.9917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 2 2 2 1 1 4 4 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 9 9 2 2 8 8 1 1 1 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 3 3 24 24 3 3 25 25 8 8 26 26 9 9 27 27 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 2 2 2 6 6 6 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 3 4 5 7 20 21 8 9 8 9 8 9 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 10 24 10 24 11 25 11 25 12 22 23 12 22 23 12 22 23 28 29 30 28 29 30 28 29 30 13 26 13 26 13 27 13 27 11 31 11 31 10 31 10 31 -60.0058 64.2593 179.5208 -179.9948 60.949 -62.793 118.2353 -61.7893 -0.0013 179.974 -123.7638 56.2115 48.8438 167.1801 -72.0909 170.2414 -71.4222 49.3067 -64.9489 53.3875 174.1164 -61.6519 177.8101 55.8479 178.0705 57.5324 -64.4297 50.8722 -69.6658 168.372 179.9916 0.9019 0.0162 -179.0734 -179.9885 1.012 -0.0131 -179.0126 -179.3805 -57.4377 58.4873 -57.5325 64.4102 -179.6648 59.2308 -178.8264 -62.9015 60.2021 179.9044 -60.3944 -61.6456 58.0567 177.7579 -177.7665 -58.0642 61.637 -0.0129 -179.8205 179.1374 -0.6703 0.0067 -179.7688 179.0331 -0.7423 0.0064 179.9954 179.8143 -0.1967 -0.0033 -179.9923 179.7722 -0.2168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 186 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 6233 LenP2D= 21125. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 8.34D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00250 0.00313 0.00491 0.00525 0.01300 0.01379 0.01701 0.02137 0.02154 0.02156 0.02157 0.02157 0.02161 0.02174 0.02235 0.03706 0.04886 0.04914 0.05241 0.05387 0.05512 0.05540 0.05584 0.05619 0.05627 0.05695 0.06490 0.08276 0.08848 0.11101 0.12136 0.13579 0.15219 0.15571 0.15961 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16018 0.16042 0.16167 0.16205 0.16334 0.16980 0.18071 0.21734 0.21994 0.22005 0.22076 0.23473 0.23652 0.26546 0.28088 0.28506 0.30413 0.30878 0.32006 0.33951 0.33974 0.34048 0.34054 0.34098 0.34198 0.34265 0.34288 0.34298 0.34329 0.34363 0.34550 0.35019 0.35257 0.35267 0.35279 0.35429 0.36109 0.39011 0.41057 0.42231 0.42563 0.46288 0.46472 0.46716 0.49951 RFO step: Lambda=-1.17139419D-07. 1 2 0.00171263 0.00000088 0.00000087 0.00000066 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 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 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 2.82402 2.78320 2.91798 2.92132 2.92141 2.67778 2.68455 2.08621 2.08734 2.08673 2.08672 2.08643 2.08438 2.89825 2.09987 2.10005 2.91888 2.09123 2.09108 2.67391 2.06981 2.66570 2.07135 2.66933 2.07152 2.67484 2.07151 2.09077 2.08769 2.09113 2.07095 2.02355 1.91756 1.92343 1.79226 1.98339 1.91354 1.92415 2.14252 2.07336 2.06640 1.89823 1.93775 1.96060 1.88250 1.89650 1.88632 1.91815 1.93121 1.92043 1.90664 1.89238 1.89440 1.86989 1.92696 1.92604 1.93019 1.92093 1.89016 1.95427 1.89921 1.89613 1.92441 1.92481 1.86239 2.10875 2.09626 2.07817 2.11082 2.06861 2.10362 2.09912 2.08956 2.09451 2.09790 2.09148 2.09381 1.94182 1.93658 1.94239 1.88048 1.88022 1.87959 2.08337 2.09976 2.10006 -1.15052 1.04801 3.09773 2.99969 0.89672 -1.19227 2.52678 -0.66129 0.36275 -2.82532 -1.79913 1.29598 0.83577 2.90442 -1.26426 2.99661 -1.21792 0.89658 -1.13047 0.93818 3.05268 -1.08660 3.08944 0.99606 -3.12441 1.05163 -1.04175 0.96262 -1.14453 3.04527 3.09157 -0.05067 -0.00372 3.13723 -3.09593 0.06312 0.00123 -3.12291 3.11155 -1.03991 0.98144 -1.07072 1.06101 3.08236 1.01706 -3.13440 -1.11305 1.04858 -3.14116 -1.04845 -1.06868 1.02477 3.11747 -3.12099 -1.02754 1.06516 0.00183 -3.14066 -3.13912 0.00158 0.00317 -3.13770 3.12695 -0.01391 0.00259 3.14123 -3.13810 0.00053 -0.00506 3.13949 3.13580 -0.00284 -0.00002 -0.00004 0.00002 -0.00005 -0.00002 -0.00002 -0.00002 0.00000 -0.00003 -0.00002 -0.00001 0.00002 -0.00003 -0.00003 0.00003 0.00000 -0.00002 -0.00001 -0.00002 -0.00006 -0.00002 -0.00003 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00007 -0.00004 0.00003 0.00000 -0.00001 0.00003 0.00000 0.00008 -0.00008 0.00000 0.00003 -0.00001 -0.00004 0.00000 0.00001 0.00002 -0.00003 0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00005 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 -0.00006 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00017 -0.00029 0.00005 -0.00009 0.00004 0.00017 0.00011 0.00015 -0.00012 -0.00001 -0.00001 0.00001 -0.00008 0.00008 -0.00007 0.00007 -0.00002 -0.00003 0.00010 -0.00001 -0.00001 -0.00003 -0.00005 0.00000 0.00003 0.00007 0.00008 -0.00013 0.00000 -0.00012 0.00000 0.00003 0.00002 0.00008 -0.00001 -0.00004 0.00005 0.00002 0.00008 -0.00011 0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00135 0.00123 0.00133 0.00104 0.00099 0.00113 -0.00158 -0.00077 -0.00144 -0.00064 -0.00175 -0.00094 0.00058 0.00068 0.00072 0.00026 0.00036 0.00040 0.00060 0.00069 0.00074 0.00063 0.00068 0.00067 0.00094 0.00099 0.00098 0.00069 0.00073 0.00072 0.00057 0.00073 -0.00023 -0.00008 -0.00061 -0.00030 0.00016 0.00048 0.00033 0.00028 0.00030 0.00034 0.00029 0.00031 0.00027 0.00022 0.00024 -0.00004 -0.00003 -0.00002 0.00010 0.00011 0.00012 -0.00002 -0.00001 0.00000 0.00019 0.00009 0.00004 -0.00006 -0.00005 0.00003 -0.00037 -0.00029 -0.00007 -0.00009 0.00003 0.00001 0.00001 0.00002 -0.00008 -0.00006 -0.00007 -0.00013 0.00016 -0.00018 -0.00008 -0.00001 -0.00003 0.00002 -0.00007 -0.00006 -0.00001 0.00007 -0.00008 -0.00006 0.00006 0.00000 -0.00005 -0.00002 -0.00003 -0.00009 -0.00004 0.00002 0.00001 -0.00002 -0.00001 -0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00004 -0.00008 0.00009 0.00011 -0.00016 0.00003 0.00005 0.00017 -0.00015 -0.00003 0.00017 -0.00005 -0.00026 0.00004 0.00009 0.00003 -0.00018 0.00019 -0.00013 0.00003 0.00015 -0.00006 0.00001 -0.00008 0.00013 -0.00008 0.00005 -0.00003 0.00001 -0.00007 -0.00004 0.00006 0.00001 0.00003 0.00003 -0.00012 0.00009 -0.00001 -0.00003 0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00003 -0.00002 0.00002 -0.00001 0.00001 -0.00002 -0.00004 0.00006 0.00014 -0.00007 0.00009 -0.00103 -0.00089 -0.00088 0.00028 0.00007 0.00035 0.00013 0.00038 0.00016 -0.00021 -0.00009 -0.00027 -0.00036 -0.00024 -0.00042 -0.00041 -0.00029 -0.00047 0.00043 0.00039 0.00042 0.00046 0.00042 0.00045 0.00062 0.00058 0.00061 -0.00010 -0.00020 0.00012 0.00002 0.00022 -0.00001 0.00001 -0.00021 0.00007 0.00010 0.00008 -0.00007 -0.00004 -0.00006 -0.00012 -0.00009 -0.00011 -0.00025 -0.00023 -0.00021 -0.00021 -0.00018 -0.00017 -0.00029 -0.00026 -0.00025 -0.00019 -0.00012 -0.00009 -0.00002 -0.00008 -0.00017 0.00015 0.00007 0.00012 -0.00001 0.00005 -0.00008 0.00002 0.00015 0.00010 0.00023 0.00000 -0.00015 0.00012 -0.00018 -0.00008 -0.00002 -0.00002 0.00001 -0.00010 -0.00004 -0.00003 0.00006 -0.00008 -0.00008 0.00008 0.00004 -0.00006 -0.00003 -0.00004 -0.00011 -0.00003 -0.00004 0.00001 -0.00004 -0.00001 -0.00004 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00013 -0.00038 0.00014 0.00002 -0.00012 0.00019 0.00016 0.00032 -0.00026 -0.00003 0.00016 -0.00004 -0.00034 0.00012 0.00002 0.00011 -0.00020 0.00017 -0.00003 0.00001 0.00013 -0.00009 -0.00003 -0.00009 0.00016 -0.00001 0.00013 -0.00016 0.00000 -0.00019 -0.00003 0.00008 0.00003 0.00011 0.00002 -0.00015 0.00014 0.00001 0.00005 -0.00006 0.00002 -0.00002 0.00000 -0.00001 -0.00004 0.00005 -0.00005 0.00004 -0.00004 0.00003 0.00000 0.00002 -0.00001 -0.00004 0.00005 0.00149 0.00116 0.00142 0.00001 0.00010 0.00025 -0.00129 -0.00071 -0.00110 -0.00051 -0.00137 -0.00078 0.00037 0.00059 0.00046 -0.00011 0.00011 -0.00002 0.00018 0.00040 0.00027 0.00106 0.00107 0.00109 0.00140 0.00141 0.00143 0.00130 0.00131 0.00133 0.00047 0.00052 -0.00011 -0.00006 -0.00039 -0.00031 0.00018 0.00026 0.00040 0.00038 0.00038 0.00027 0.00024 0.00025 0.00015 0.00013 0.00013 -0.00029 -0.00026 -0.00023 -0.00011 -0.00008 -0.00005 -0.00031 -0.00028 -0.00025 0.00000 -0.00003 -0.00005 -0.00008 -0.00014 -0.00014 -0.00022 -0.00022 0.00004 -0.00010 0.00008 -0.00007 0.00002 0.00017 0.00002 0.00017 2.82402 2.78305 2.91810 2.92114 2.92132 2.67776 2.68453 2.08622 2.08724 2.08669 2.08669 2.08649 2.08429 2.89817 2.09995 2.10009 2.91882 2.09120 2.09104 2.67380 2.06978 2.66566 2.07136 2.66929 2.07151 2.67480 2.07149 2.09075 2.08768 2.09111 2.07093 2.02342 1.91719 1.92357 1.79228 1.98327 1.91373 1.92431 2.14284 2.07310 2.06637 1.89839 1.93771 1.96026 1.88261 1.89652 1.88643 1.91795 1.93138 1.92040 1.90665 1.89252 1.89432 1.86986 1.92688 1.92619 1.93018 1.92106 1.89001 1.95428 1.89902 1.89610 1.92450 1.92484 1.86249 2.10877 2.09611 2.07831 2.11083 2.06865 2.10356 2.09914 2.08954 2.09451 2.09789 2.09144 2.09386 1.94177 1.93662 1.94234 1.88051 1.88023 1.87961 2.08336 2.09972 2.10010 -1.14903 1.04917 3.09915 2.99970 0.89682 -1.19203 2.52549 -0.66200 0.36166 -2.82583 -1.80049 1.29520 0.83614 2.90501 -1.26381 2.99651 -1.21781 0.89656 -1.13028 0.93858 3.05296 -1.08553 3.09051 0.99715 -3.12301 1.05303 -1.04033 0.96392 -1.14323 3.04660 3.09204 -0.05015 -0.00383 3.13717 -3.09632 0.06281 0.00140 -3.12264 3.11195 -1.03953 0.98183 -1.07045 1.06125 3.08261 1.01721 -3.13427 -1.11291 1.04829 -3.14141 -1.04869 -1.06879 1.02469 3.11742 -3.12130 -1.02782 1.06491 0.00183 -3.14069 -3.13917 0.00150 0.00303 -3.13783 3.12673 -0.01413 0.00264 3.14113 -3.13803 0.00047 -0.00504 3.13965 3.13582 -0.00267 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000018 0.006282 0.001713 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.883571e-07 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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 2 6 3 4 5 8 9 14 15 16 17 18 19 7 20 21 12 22 23 10 24 11 25 13 26 13 27 28 29 30 31 1.4944 1.4728 1.5441 1.5459 1.5459 1.417 1.4206 1.104 1.1046 1.1042 1.1042 1.1041 1.103 1.5337 1.1112 1.1113 1.5446 1.1066 1.1066 1.415 1.0953 1.4106 1.0961 1.4125 1.0962 1.4155 1.0962 1.1064 1.1048 1.1066 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 = -0.0001|-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 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 2 1 1 1 3 3 4 2 2 8 2 2 2 14 14 15 2 2 2 17 17 18 1 1 1 7 7 20 6 6 6 12 12 22 3 3 10 3 3 11 8 8 13 9 9 13 7 7 7 28 28 29 10 10 11 1 2 2 2 2 2 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 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 6 3 4 5 4 5 5 8 9 9 14 15 16 15 16 16 17 18 19 18 19 19 7 20 21 20 21 21 12 22 23 22 23 23 10 24 24 11 25 25 13 26 26 13 27 27 28 29 30 29 30 30 11 31 31 115.9412 109.8683 110.2044 102.6892 113.6397 109.6375 110.2458 122.7572 118.7948 118.3962 108.7606 111.0247 112.3341 107.8592 108.6614 108.0782 109.9019 110.6503 110.0325 109.2425 108.4256 108.5413 107.1367 110.4069 110.3537 110.5919 110.061 108.2984 111.9715 108.817 108.6403 110.2607 110.2834 106.7068 120.8225 120.1071 119.0704 120.9412 118.5224 120.5288 120.2705 119.7231 120.0064 120.2006 119.8329 119.9664 111.258 110.9577 111.2905 107.7434 107.7288 107.6924 119.3683 120.3071 120.3243 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 2 2 2 1 1 4 4 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 9 9 2 2 8 8 1 1 1 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 3 3 24 24 3 3 25 25 8 8 26 26 9 9 27 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 2 2 2 6 6 6 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 3 4 5 7 20 21 8 9 8 9 8 9 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 10 24 10 24 11 25 11 25 12 22 23 12 22 23 12 22 23 28 29 30 28 29 30 28 29 30 13 26 13 26 13 27 13 27 11 31 11 31 10 31 10 -65.9199 60.0463 177.4871 171.8696 51.3782 -68.3122 144.7738 -37.8894 20.7842 -161.8791 -103.0824 74.2544 47.8861 166.4109 -72.437 171.6934 -69.7818 51.3702 -64.771 53.7538 174.9059 -62.2574 177.0117 57.0699 -179.0154 60.2537 -59.6881 55.154 -65.577 174.4813 177.134 -2.9033 -0.2129 179.7498 -177.3838 3.6166 0.0702 -178.9293 178.2786 -59.5823 56.2326 -61.3478 60.7913 176.6062 58.2732 -179.5877 -63.7728 60.0793 -179.9749 -60.072 -61.231 58.7148 178.6177 -178.8195 -58.8738 61.0292 0.1049 -179.9464 -179.8581 0.0906 0.1814 -179.7767 179.1609 -0.7972 0.1485 179.9791 -179.8001 0.0305 -0.29 179.8794 179.668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.12779999999998 AuxInfo=1/0/N:12,4,5,7,13,10,11,8,9,6,3,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3/rA:31OCC3CCCCC3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s3;s3;s8;s9;s7;s10s11;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.446230 0.000000 2.413404 1.491453 0.000000 2.374305 1.550150 2.563939 0.000000 2.400711 1.545304 2.499440 2.516720 0.000000 1.412255 2.350082 2.815503 2.782071 3.680923 0.000000 2.386761 3.690863 4.204407 4.135264 4.781436 1.521002 0.000000 3.479193 2.500105 1.394947 2.848238 3.602492 3.456137 4.916320 0.000000 3.001648 2.500299 1.394956 3.861139 3.016256 3.483238 4.577429 2.416055 0.000000 4.644204 3.781909 2.416096 4.240797 4.749647 4.490669 5.825436 1.394838 2.789845 0.000000 4.298158 3.782063 2.416095 4.978010 4.321935 4.511616 5.542483 2.789758 1.394913 2.416051 0.000000 3.741799 4.866518 5.137143 5.086287 6.130309 2.517143 1.518097 5.535162 5.536450 6.256483 6.257691 0.000000 4.975281 4.281289 2.789836 5.130121 5.040786 4.936717 6.100048 2.415917 2.416078 1.394835 1.394951 6.588205 0.000000 2.533516 2.189768 3.491340 1.097505 2.798761 3.031314 4.100412 3.927689 4.673424 5.321041 5.893055 5.120262 6.161487 0.000000 3.333406 2.188490 2.924359 1.097490 2.702595 3.832619 5.223110 2.954746 4.226500 4.268473 5.229987 6.147281 5.246953 1.766831 0.000000 2.794215 2.251782 2.845980 1.093490 3.512978 2.625121 3.978465 2.722248 4.194572 4.026745 5.137975 4.625382 5.070354 1.754463 1.753345 0.000000 2.667719 2.185126 3.450160 2.683275 1.096672 3.983510 4.903940 4.481697 4.044902 5.720539 5.385210 6.304846 6.097689 2.517960 2.900246 3.744658 0.000000 3.371062 2.198541 2.755727 2.853580 1.095481 4.525702 5.753512 3.584844 3.299909 4.626463 4.409353 7.028959 4.969851 3.291374 2.601942 3.838401 1.776985 0.000000 2.646013 2.205050 2.817033 3.483951 1.095566 3.982186 4.880497 4.106636 2.802433 5.070632 4.086634 6.290235 5.062537 3.744015 3.765506 4.398116 1.746516 1.778425 0.000000 2.088151 2.641371 2.474910 3.257006 4.050101 1.094609 2.126518 2.934593 2.969322 3.713241 3.740796 2.709588 4.059457 3.793151 4.173183 2.965755 4.595367 4.762979 4.258498 0.000000 2.091610 2.661488 3.253463 2.435701 4.059705 1.092030 2.102054 3.554543 4.217239 4.677793 5.199292 2.695585 5.392657 2.594399 3.477158 1.961610 4.234320 4.792550 4.599788 1.782608 0.000000 2.620536 3.975875 4.348855 4.759463 4.868431 2.152853 1.096746 5.243811 4.382763 6.031209 5.299742 2.152412 6.055648 4.784205 5.809822 4.755377 5.064908 5.876614 4.718345 2.481270 3.021594 0.000000 2.630046 3.982855 4.815155 4.237837 4.874836 2.153944 1.096676 5.590004 5.286686 6.638520 6.385277 2.153630 6.988003 3.913776 5.326023 4.197421 4.748533 5.893886 5.026692 3.040962 2.445080 1.751277 0.000000 3.779297 2.764614 2.187593 2.479217 3.919304 3.643053 5.134388 1.083854 3.419826 2.114992 3.872154 5.657633 3.373755 3.545519 2.435543 2.116283 4.619789 3.846347 4.643565 3.315591 3.408221 5.659706 5.692856 0.000000 2.902966 2.730480 2.168529 4.256058 2.870312 3.643081 4.486919 3.409289 1.086239 3.875780 2.139694 5.615659 3.391057 4.874936 4.707982 4.744592 3.797728 3.346880 2.289660 3.331143 4.527403 4.088857 5.094811 4.338691 0.000000 5.539023 4.653231 3.400743 4.837328 5.657548 5.246271 6.574786 2.154733 3.875989 1.086148 3.399954 6.833361 2.153536 5.920659 4.750872 4.460940 6.580656 5.449732 6.072097 4.466752 5.263887 6.877121 7.388197 2.424000 4.961902 0.000000 5.015584 4.652933 3.400339 5.956489 5.011852 5.274644 6.119919 3.875749 2.154242 3.400070 1.085996 6.830123 2.153952 6.815550 6.230537 6.164019 6.057376 5.122022 4.566920 4.503413 6.068800 5.701050 6.976034 4.958028 2.458907 4.296491 0.000000 4.069720 5.035145 4.980372 5.383849 6.374807 2.782022 2.167264 5.248610 5.246408 5.745311 5.743361 1.094803 5.977312 5.626805 6.385797 4.853677 6.723410 7.199101 6.482534 2.519696 3.078904 2.512967 3.070783 5.476760 5.433892 6.275944 6.267129 0.000000 4.538092 5.782431 6.113022 6.047594 6.936574 3.465795 2.156929 6.592883 6.397575 7.288221 7.112106 1.094441 7.528402 5.970487 7.127796 5.644348 7.031681 7.893868 7.006740 3.711529 3.692443 2.477869 2.479403 6.744396 6.352158 7.881282 7.584270 1.771515 0.000000 4.077303 5.042249 5.398994 4.923783 6.381461 2.783814 2.167470 5.600142 6.033081 6.388924 6.771686 1.094737 6.932953 4.899212 5.944422 4.301825 6.486917 7.215133 6.714975 3.079836 2.507937 3.070054 2.514639 5.512555 6.237494 6.840077 7.461399 1.774856 1.771333 0.000000 6.027491 5.367308 3.875855 6.181731 6.089206 5.914466 7.001593 3.400122 3.400182 2.154088 2.154040 7.364453 1.086019 7.225432 6.255285 6.064056 7.157619 5.963897 6.060210 4.971736 6.363127 6.913123 7.938737 4.261455 4.284126 2.480102 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14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13231 0.85939 0.93824 0.92584 1.11494 1.11932 1.21306 0.30045 0.25638 0.39159 1.17442 0.81380 0.74557 0.47313 0.78833 0.87574 0.86948 -0.01463 0.00114 0.03940 1.17432 0.81385 0.75721 0.37462 0.85810 0.83571 0.93117 0.00607 0.07962 -0.26999 1.17421 0.81423 0.72408 0.70943 0.92328 0.91747 0.88632 0.28065 0.22740 0.17518 1.17422 0.81421 0.72682 0.70314 0.93076 0.88430 0.90938 0.22994 0.17998 0.20728 1.17428 0.81415 0.74429 0.58777 0.92565 0.81549 0.89769 0.10075 0.03178 0.11648 1.17423 0.81422 0.72580 0.59509 0.88900 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3.6773 2.7732 -2184.2087 -1090.4829 -494.4799 -82.5887 16.6472 -48.3419 3.5130 9.6761 -1.5016 -526.5535 -440.3845 -271.5760 12.6552 7.4150 -20.8762 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 0 160.12779999999998 AuxInfo=1/0/N:12,4,5,7,13,10,11,8,9,6,3,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3/rA:31OCC3CCCCC3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s3;s3;s8;s9;s7;s10s11;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.494409 0.000000 2.487183 1.544127 0.000000 2.493753 1.545896 2.586208 0.000000 2.374478 1.545941 2.525617 2.536483 0.000000 1.472805 2.515559 3.063915 3.013771 3.763185 0.000000 2.419192 3.808107 4.342693 4.439881 4.763925 1.533687 0.000000 3.751928 2.600019 1.417019 2.976443 3.512362 4.087774 5.481145 0.000000 2.872402 2.552573 1.420602 3.875478 3.199571 3.369537 4.255774 2.437355 0.000000 4.891120 3.896191 2.462679 4.383656 4.692731 5.091063 6.354915 1.414974 2.817829 0.000000 4.249555 3.862138 2.463468 5.035727 4.461424 4.529756 5.328384 2.820012 1.410630 2.441300 0.000000 3.813497 5.056352 5.408563 5.444869 6.187677 2.551601 1.544606 6.342331 5.315742 7.080514 6.172173 0.000000 5.097886 4.395716 2.853070 5.247693 5.086363 5.282000 6.296375 2.452037 2.449941 1.412549 1.415464 7.011205 0.000000 2.633550 2.169404 3.517239 1.103976 2.799582 3.182557 4.397916 4.066964 4.675969 5.475193 5.939106 5.422278 6.279361 0.000000 3.447345 2.198889 2.935381 1.104572 2.744938 4.081461 5.522201 2.929979 4.320244 4.296183 5.341460 6.531134 5.338254 1.785156 0.000000 2.881700 2.215073 2.814404 1.104249 3.514361 2.843544 4.331193 2.949984 4.071778 4.246445 5.088347 5.056689 5.166915 1.793954 1.787859 0.000000 2.618630 2.184380 3.488556 2.737993 1.104244 4.003013 4.855995 4.457042 4.182498 5.715619 5.501694 6.297160 6.160299 2.547329 2.999385 3.787549 0.000000 3.365275 2.193819 2.777548 2.834448 1.104089 4.654828 5.778560 3.367701 3.588470 4.473707 4.641679 7.150770 5.017336 3.251292 2.595022 3.821164 1.800548 0.000000 2.574583 2.185128 2.763056 3.494982 1.103006 3.994321 4.742657 3.923696 2.913683 4.890383 4.121831 6.228043 4.977328 3.769955 3.788825 4.366566 1.790509 1.791686 0.000000 2.131955 2.731950 2.679544 3.302113 4.126702 1.111203 2.187638 3.522336 2.852886 4.312181 3.780565 2.822596 4.427307 3.784458 4.250603 2.925213 4.614081 4.873300 4.301377 0.000000 2.131360 2.858685 3.605748 2.748852 4.160798 1.111299 2.180931 4.386558 4.225330 5.495980 5.363915 2.789784 5.920715 2.733813 3.830904 2.363035 4.235656 4.968175 4.632313 1.801437 0.000000 2.643664 4.011607 4.320800 4.964430 4.790432 2.161410 1.106631 5.557358 3.882853 6.281786 4.857277 2.189586 5.991008 5.041805 5.985559 4.968417 5.007657 5.807297 4.518569 2.514125 3.087866 0.000000 2.613113 4.071009 4.921375 4.601636 4.780838 2.159058 1.106553 6.120358 4.945947 7.124933 6.139807 2.189817 7.140128 4.299615 5.679066 4.657293 4.624176 5.849473 4.788491 3.090155 2.523499 1.775710 0.000000 4.116616 2.824398 2.182817 2.613551 3.716716 4.430254 5.925701 1.095295 3.436276 2.169765 3.915191 6.742846 3.436837 3.698891 2.280908 2.526035 4.503095 3.431473 4.381725 4.003881 4.465323 6.176035 6.468035 0.000000 2.523408 2.716883 2.169479 4.192954 3.151471 3.139655 3.688472 3.425671 1.096110 3.913813 2.182244 4.884445 3.446336 4.783537 4.791382 4.492149 3.981244 3.794926 2.606770 2.872584 4.145218 3.127941 4.287223 4.337208 0.000000 5.854259 4.775239 3.451181 5.008121 5.554965 5.986404 7.301065 2.177592 3.914012 1.096202 3.437063 7.930900 2.178462 6.111695 4.754590 4.778062 6.542876 5.200229 5.846530 5.189067 6.264819 7.295047 8.077192 2.490674 5.009964 0.000000 4.882889 4.726905 3.452932 6.002191 5.206471 5.121159 5.653090 3.916185 2.174863 3.436318 1.096194 6.439270 2.180648 6.840613 6.368111 6.068399 6.209725 5.457903 4.676646 4.389237 6.057838 4.997249 6.479644 5.011374 2.512793 4.345716 0.000000 4.169333 5.233759 5.271680 5.667746 6.485030 2.823351 2.202069 6.063295 5.074606 6.611349 5.712877 1.106387 6.459278 5.846703 6.700744 5.153630 6.766044 7.368726 6.499806 2.641515 3.156202 2.556298 3.115500 6.537634 4.783750 7.413695 5.936377 0.000000 4.612570 5.960250 6.337369 6.434319 6.960192 3.512840 2.197044 7.344323 6.099413 8.042171 6.917916 1.104760 7.856854 6.334409 7.530282 6.115428 7.006790 7.973444 6.891244 3.831467 3.804611 2.534946 2.536255 7.793527 5.533373 8.923127 7.048112 1.785941 0.000000 4.151760 5.282125 5.779773 5.353646 6.479856 2.823873 2.202625 6.589253 5.934704 7.424780 6.845262 1.106579 7.546090 5.218594 6.429608 4.855675 6.487275 7.404410 6.693026 3.200458 2.605810 3.115793 2.555896 6.819025 5.617086 8.192156 7.237707 1.787244 1.785516 0.000000 6.158277 5.491455 3.948970 6.314571 6.138804 6.272255 7.208409 3.446329 3.444038 2.181434 2.184244 7.819017 1.095900 7.358757 6.360710 6.183581 7.223433 6.017054 5.973646 5.357530 6.917841 6.844042 8.098993 4.341006 4.354460 2.513788 2.516322 7.169952 8.622675 8.385631 0.000000 1.0329880 0.5116173 0.4152851 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= 165 165 165 165 165 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 6202 LenP2D= 20913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 9.59D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 165 165 165 165 165 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -542.231619853265 -542.339516172085 -0.107896318820 -542.529188815661 -0.189672643576 -542.529164569193 0.000024246468 -542.533552144374 -0.004387575181 -542.533620343463 -0.000068199089 -542.533629237092 -0.000008893629 -542.533631946053 -0.000002708961 -542.533406551701 0.000225394352 -542.533406921119 -0.000000369417 -542.533406843244 0.000000077875 -542.533406958565 -0.000000115321 -542.533406960392 -0.000000001827 -542.533406960599 -0.000000000207 -542.533406960618 -0.000000000019 -542.533406960601 0.000000000017 -542.533406961 16 5.405336312097e+02 -2.894022213634e+03 9.948390676247e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 402653184 MDV= 306479322 LenX= 306479322 LenY= 306451325 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.78595861e-01 1.64513057e-01 -4.25233919e-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 8 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 0.006879280 -0.007638147 0.028304697 0.008547070 -0.034304531 -0.013184790 -0.000617007 -0.006865828 -0.009418824 -0.012465523 -0.013061108 -0.006831459 0.006486510 -0.000267329 0.001004492 0.027376885 0.027781722 0.002443939 0.001463462 -0.003965730 0.008556657 -0.008823339 0.004931599 -0.009009284 -0.002002236 0.003813514 0.011299697 -0.006209546 0.004468226 -0.006661611 -0.001829252 0.002897224 0.009379973 0.002748675 0.003707118 -0.000762312 -0.010813216 0.009493349 -0.001447040 0.002837687 -0.002203407 0.005319509 -0.004018016 -0.004198949 -0.002620711 -0.001108647 0.005936510 -0.001334595 0.004878691 -0.002990859 -0.002689073 -0.004656422 -0.000421279 -0.002550083 -0.002402623 0.004841897 0.004198961 -0.009491748 0.005207668 -0.002582960 -0.001371896 -0.002690024 -0.011420724 -0.002455220 0.000875249 0.006589151 0.003967548 -0.005882517 -0.000343166 0.005824804 -0.005034853 -0.002811225 0.004827818 -0.003438401 0.003447753 -0.002873622 0.002120046 -0.005800714 -0.002384264 0.002411661 0.005931243 -0.004460586 0.006051455 -0.000896749 0.005609925 0.003952908 0.001487623 0.001887192 -0.000091009 -0.007682861 -0.005352382 0.004563825 0.000084486 0.034304531 0.008223714 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -542.552012657235 -542.552033433987 -0.000020776751 -542.552032534100 0.000000899887 -542.552033693875 -0.000001159775 -542.552033707395 -0.000000013520 -542.552033710703 -0.000000003308 -542.552033710957 -0.000000000254 -542.552033710960 -0.000000000002 -542.552033711 8 5.396190574564e+02 -2.857650435466e+03 9.772810116877e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 402653184 MDV= 306479322 LenX= 306479322 LenY= 306451325 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= 13861 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 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.747934 -9.958762 -9.927294 -9.909313 -9.904655 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57.395063 57.382201 105.844285 5.396190574564D+02 PT1533.500S Mon May 1 00:19:26 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 O 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 -0.251533 0.233617 0.439326 -0.832244 -0.760028 -0.208344 -0.416788 -0.389428 -0.388060 -0.264023 -0.253560 -0.688054 -0.242519 0.250447 0.227639 0.223993 0.227744 0.223557 0.231215 0.195117 0.176654 0.212636 0.211130 0.253316 0.252780 0.229446 0.231166 0.211540 0.224825 0.206275 0.232159 0.00000 -9.90378 -9.90340 -9.90279 -9.89826 -9.88658 -9.88554 -9.88195 -9.87852 -0.91575 -0.77421 -0.72329 -0.69046 -0.67115 -0.65930 -0.62290 -0.59551 -0.55236 -0.53961 -0.51996 -0.49493 -0.46086 -0.42825 -0.41652 -0.40382 -0.39621 -0.38950 -0.38288 -0.36983 -0.35725 -0.35424 -0.34159 -0.33648 -0.32881 -0.31591 -0.31232 -0.30530 -0.29950 -0.29135 -0.28974 -0.28105 -0.24716 -0.22356 -0.21820 -0.19704 -0.03784 -0.03514 0.06507 0.08555 0.09217 0.09518 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.74793 -9.95876 -9.92729 -9.90931 -9.90465 -9.90378 -9.90340 -9.90279 -9.89826 -9.88658 -9.88554 -9.88195 -9.87852 -0.91575 -0.77421 -0.72329 -0.69046 -0.67115 -0.65930 -0.62290 -0.59551 -0.55236 -0.53961 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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 1.13241 0.85933 0.94174 0.94096 1.10294 1.11533 1.18415 0.31481 0.29161 0.41201 1.17452 0.81383 0.74406 0.50232 0.76275 0.85653 0.87027 0.02818 0.00738 0.01965 1.17442 0.81391 0.75486 0.42696 0.86038 0.82802 0.88771 -0.03196 0.05050 -0.15304 1.17423 0.81428 0.72396 0.71350 0.92267 0.91703 0.87814 0.24504 0.22828 0.15946 1.17425 0.81420 0.72742 0.69770 0.92614 0.88019 0.90264 0.21693 0.17525 0.20213 1.17442 0.81418 0.74465 0.61160 0.90124 0.79551 0.88591 0.10436 0.06760 0.12480 1.17428 0.81426 0.72593 0.60938 0.88703 0.88496 0.88950 0.13482 0.11877 0.15308 1.17438 0.81402 0.74991 0.56520 0.87210 0.84110 0.90231 0.07662 0.19753 0.21002 1.17438 0.81402 0.75155 0.54878 0.88625 0.83174 0.89647 0.13917 0.14076 0.18584 1.17441 0.81412 0.75400 0.53143 0.87788 0.82872 0.89722 0.14204 0.12135 0.09659 1.17441 0.81413 0.75386 0.53337 0.86790 0.83822 0.89839 0.04371 0.18881 0.13361 1.17425 0.81441 0.72422 0.68307 0.90798 0.88510 0.90840 0.20895 0.16771 0.20895 1.17442 0.81416 0.75493 0.53706 0.88191 0.83870 0.88201 0.15212 0.18407 0.02322 0.50855 0.25242 0.51051 0.27450 0.51183 0.25968 0.50966 0.26576 0.50989 0.27936 0.51029 0.25066 0.51412 0.28861 0.51705 0.29787 0.51272 0.27802 0.51219 0.27633 0.51830 0.24283 0.51296 0.22369 0.51641 0.26078 0.51644 0.25861 0.51049 0.27888 0.51107 0.26652 0.51055 0.28162 0.51606 0.25647 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 O 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 -0.295293 0.220518 0.388221 -0.776589 -0.716866 -0.224265 -0.392025 -0.403202 -0.368961 -0.237765 -0.246406 -0.683054 -0.242604 0.239022 0.214992 0.228489 0.224583 0.210746 0.239043 0.197270 0.185077 0.209260 0.211481 0.238876 0.263358 0.222805 0.224947 0.210638 0.222408 0.207825 0.227469 0.00000 -1.25774526e-01 1.56269008e-01 -4.45559432e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3197 0.3972 -1.1325 1.2420 -77.6913 -78.3456 -77.1929 -0.5284 -0.0155 4.0747 0.0520 -0.6023 0.5503 -0.5284 -0.0155 4.0747 -25.1851 -4.9494 11.8218 -11.7113 18.6470 -6.9637 -13.0197 2.3535 6.3604 -1.5708 -2391.2453 -1104.3480 -500.3058 -115.7782 -18.7148 -76.5462 -61.8205 -46.9691 -63.4041 -574.7458 -476.7108 -266.5655 -7.2771 -23.4077 -21.1624 0 -542.5520337 7.768E-9 2.166E-5 0.0386403,-0.4477935,0.4091532,-0.3928829,-0.0115057,3.0294096 C01 [X(C12H18O1)] -0.1257745 0.156269 -0.4455594 @ -0.000002216 0.000034230 0.000012985 0.000075020 -0.000069390 -0.000022672 -0.000038203 0.000009585 -0.000062742 -0.000033924 -0.000013781 0.000006459 0.000020342 0.000023144 0.000031640 0.000010765 -0.000035979 0.000038506 0.000002537 0.000007893 0.000008896 -0.000053089 0.000069751 -0.000003383 0.000007975 -0.000000391 -0.000003639 0.000039956 -0.000018352 0.000017369 -0.000001058 -0.000005525 -0.000019526 0.000002699 -0.000003467 0.000014114 0.000009441 -0.000013188 0.000004871 0.000003327 0.000000457 -0.000014319 0.000020981 0.000022736 0.000012672 -0.000002919 0.000008262 0.000030777 -0.000002785 0.000015420 -0.000020345 -0.000017299 -0.000018472 0.000002733 -0.000016691 -0.000004168 -0.000037900 -0.000024039 0.000010545 -0.000001939 -0.000004113 0.000010353 -0.000000653 -0.000011061 -0.000011860 -0.000012919 -0.000013256 0.000005357 -0.000009037 0.000014098 0.000003930 0.000015232 0.000004586 0.000003822 -0.000001152 0.000008158 0.000002578 -0.000002200 -0.000000342 -0.000014309 -0.000002823 0.000002761 -0.000011462 0.000009235 -0.000007298 -0.000003631 0.000004859 -0.000003882 -0.000000538 0.000016739 0.000009526 -0.000003549 -0.000011838 160.12779999999998 AuxInfo=1/0/N:12,4,5,7,13,10,11,8,9,6,3,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3/rA:31OCC3CCCCC3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s3;s3;s8;s9;s7;s10s11;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000032227 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:12,4,5,7,13,10,11,8,9,6,3,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3/rA:31OCC3CCCCC3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s3;s3;s8;s9;s7;s10s11;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21344.inp" -scrdir="/scratch/" chk=000032227-Freq.chk nprocshared=8 mem=21GB #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 000032227 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 16 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000282 0.000066 0.087852 0.024896 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.346376e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 798.1983226100 166 384 166 49 49 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 31 31 31 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 0 160.12779999999998 AuxInfo=1/0/N:12,4,5,7,13,10,11,8,9,6,3,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3/rA:31OCC3CCCCC3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s3;s3;s8;s9;s7;s10s11;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.494409 0.000000 2.487182 1.544127 0.000000 2.493753 1.545896 2.586208 0.000000 2.374478 1.545941 2.525618 2.536483 0.000000 1.472806 2.515559 3.063915 3.013771 3.763185 0.000000 2.419192 3.808107 4.342693 4.439882 4.763926 1.533688 0.000000 3.751928 2.600019 1.417019 2.976443 3.512362 4.087774 5.481146 0.000000 2.872402 2.552573 1.420602 3.875477 3.199571 3.369537 4.255773 2.437355 0.000000 4.891120 3.896191 2.462678 4.383656 4.692731 5.091063 6.354915 1.414974 2.817829 0.000000 4.249555 3.862138 2.463468 5.035728 4.461425 4.529756 5.328385 2.820012 1.410631 2.441299 0.000000 3.813498 5.056352 5.408563 5.444869 6.187677 2.551601 1.544607 6.342331 5.315742 7.080514 6.172173 0.000000 5.097886 4.395716 2.853070 5.247693 5.086363 5.282000 6.296374 2.452037 2.449941 1.412549 1.415464 7.011205 0.000000 2.633550 2.169404 3.517239 1.103976 2.799581 3.182557 4.397917 4.066964 4.675968 5.475192 5.939107 5.422278 6.279360 0.000000 3.447345 2.198889 2.935381 1.104572 2.744938 4.081461 5.522202 2.929980 4.320243 4.296184 5.341460 6.531135 5.338254 1.785156 0.000000 2.881699 2.215072 2.814404 1.104250 3.514361 2.843543 4.331193 2.949985 4.071778 4.246445 5.088347 5.056689 5.166915 1.793954 1.787859 0.000000 2.618629 2.184380 3.488556 2.737993 1.104243 4.003012 4.855995 4.457041 4.182497 5.715619 5.501694 6.297160 6.160298 2.547329 2.999385 3.787549 0.000000 3.365275 2.193818 2.777548 2.834448 1.104089 4.654828 5.778560 3.367701 3.588470 4.473707 4.641680 7.150770 5.017336 3.251292 2.595022 3.821164 1.800547 0.000000 2.574584 2.185129 2.763057 3.494983 1.103006 3.994321 4.742657 3.923696 2.913683 4.890383 4.121831 6.228043 4.977328 3.769955 3.788825 4.366566 1.790509 1.791685 0.000000 2.131955 2.731951 2.679544 3.302114 4.126702 1.111204 2.187639 3.522336 2.852885 4.312181 3.780565 2.822596 4.427306 3.784459 4.250603 2.925213 4.614082 4.873300 4.301378 0.000000 2.131359 2.858685 3.605748 2.748852 4.160798 1.111298 2.180931 4.386559 4.225329 5.495980 5.363916 2.789784 5.920715 2.733812 3.830905 2.363035 4.235656 4.968175 4.632313 1.801437 0.000000 2.643664 4.011607 4.320800 4.964430 4.790432 2.161410 1.106630 5.557358 3.882853 6.281786 4.857277 2.189586 5.991008 5.041805 5.985559 4.968416 5.007656 5.807296 4.518569 2.514125 3.087866 0.000000 2.613113 4.071010 4.921375 4.601636 4.780838 2.159058 1.106553 6.120358 4.945947 7.124933 6.139808 2.189817 7.140128 4.299615 5.679066 4.657293 4.624177 5.849473 4.788492 3.090155 2.523499 1.775709 0.000000 4.116615 2.824397 2.182817 2.613550 3.716716 4.430253 5.925701 1.095295 3.436276 2.169766 3.915191 6.742846 3.436837 3.698890 2.280909 2.526035 4.503094 3.431473 4.381726 4.003880 4.465323 6.176035 6.468035 0.000000 2.523409 2.716884 2.169480 4.192954 3.151471 3.139656 3.688472 3.425671 1.096110 3.913813 2.182245 4.884446 3.446336 4.783538 4.791383 4.492149 3.981244 3.794926 2.606771 2.872585 4.145218 3.127941 4.287223 4.337208 0.000000 5.854259 4.775239 3.451181 5.008121 5.554965 5.986405 7.301065 2.177592 3.914013 1.096203 3.437064 7.930900 2.178462 6.111695 4.754591 4.778062 6.542876 5.200229 5.846530 5.189066 6.264820 7.295048 8.077192 2.490674 5.009965 0.000000 4.882888 4.726904 3.452931 6.002191 5.206471 5.121159 5.653090 3.916184 2.174863 3.436317 1.096194 6.439271 2.180648 6.840612 6.368111 6.068398 6.209724 5.457902 4.676645 4.389236 6.057838 4.997249 6.479644 5.011373 2.512792 4.345716 0.000000 4.169334 5.233760 5.271680 5.667747 6.485030 2.823352 2.202070 6.063295 5.074606 6.611349 5.712877 1.106387 6.459278 5.846704 6.700745 5.153630 6.766044 7.368726 6.499807 2.641515 3.156202 2.556298 3.115500 6.537633 4.783751 7.413695 5.936377 0.000000 4.612570 5.960250 6.337368 6.434319 6.960192 3.512839 2.197043 7.344323 6.099412 8.042171 6.917916 1.104760 7.856854 6.334408 7.530281 6.115427 7.006790 7.973444 6.891245 3.831466 3.804611 2.534946 2.536255 7.793526 5.533373 8.923127 7.048111 1.785941 0.000000 4.151761 5.282125 5.779773 5.353647 6.479857 2.823873 2.202626 6.589254 5.934703 7.424780 6.845262 1.106579 7.546089 5.218594 6.429609 4.855675 6.487275 7.404410 6.693026 3.200458 2.605811 3.115793 2.555896 6.819025 5.617087 8.192155 7.237707 1.787244 1.785516 0.000000 6.158277 5.491455 3.948970 6.314571 6.138804 6.272255 7.208409 3.446329 3.444039 2.181434 2.184244 7.819017 1.095900 7.358757 6.360710 6.183581 7.223433 6.017054 5.973647 5.357530 6.917841 6.844042 8.098993 4.341006 4.354460 2.513789 2.516321 7.169951 8.622675 8.385631 0.000000 C12H18O 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 0 160.12779999999998 AuxInfo=1/0/N:12,4,5,7,13,10,11,8,9,6,3,2,1/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,11.3/rA:31OCC3CCCCC3C3C3C3CC3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;s6;s3;s3;s8;s9;s7;s10s11;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s9;s10;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0329879 0.5116173 0.4152851 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= 6555 NPrTT= 32712 LenC2= 6202 LenP2D= 20913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 9.59D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 165 165 165 165 165 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -542.269586019439 -542.368127262951 -0.098541243512 -542.545532859171 -0.177405596220 -542.546399493587 -0.000866634416 -542.552041766833 -0.005642273245 -542.552158254064 -0.000116487231 -542.552168682048 -0.000010427985 -542.552171954481 -0.000003272433 -542.552087280172 0.000084674310 -542.552088226465 -0.000000946293 -542.552088096223 0.000000130241 -542.552088280723 -0.000000184499 -542.552088286406 -0.000000005684 -542.552088286647 -0.000000000241 -542.552088286697 -0.000000000050 -542.552088286692 0.000000000005 -542.552088287 16 5.396187427791e+02 -2.857649642770e+03 9.772804890940e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98503123. IVT= 103884 IEndB= 103884 NGot= 2818572288 MDV= 2722397814 LenX= 2722397814 LenY= 2722369817 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= 13861 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 2818571808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408272. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 5.97D-15 1.04D-09 XBig12= 1.76D+02 5.94D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.97D-15 1.04D-09 XBig12= 3.25D+01 1.08D+00. 93 vectors produced by pass 2 Test12= 5.97D-15 1.04D-09 XBig12= 1.31D-01 5.34D-02. 93 vectors produced by pass 3 Test12= 5.97D-15 1.04D-09 XBig12= 2.01D-05 6.12D-04. 42 vectors produced by pass 4 Test12= 5.97D-15 1.04D-09 XBig12= 3.17D-09 5.18D-06. 3 vectors produced by pass 5 Test12= 5.97D-15 1.04D-09 XBig12= 2.76D-13 4.23D-08. 1 vectors produced by pass 6 Test12= 5.97D-15 1.04D-09 XBig12= 2.07D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 418 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.891 -13.186 131.380 -11.355 -10.302 111.702 227.190 -34.375 222.894 -38.068 -32.891 206.721 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1072.600S Mon May 1 00:22:04 2017 -18.74794 -9.95877 -9.92729 -9.90933 -9.90467 -9.90378 -9.90341 -9.90281 -9.89827 -9.88657 -9.88555 -9.88196 -9.87853 -0.91575 -0.77421 -0.72329 -0.69046 -0.67116 -0.65931 -0.62291 -0.59551 -0.55237 -0.53962 -0.51996 -0.49494 -0.46086 -0.42825 -0.41652 -0.40383 -0.39621 -0.38951 -0.38289 -0.36984 -0.35726 -0.35424 -0.34160 -0.33649 -0.32882 -0.31593 -0.31233 -0.30531 -0.29951 -0.29135 -0.28974 -0.28105 -0.24716 -0.22357 -0.21820 -0.19705 -0.03784 -0.03514 0.06507 0.08555 0.09217 0.09518 0.10534 0.12041 0.12443 0.12557 0.12958 0.13369 0.13643 0.14411 0.15392 0.15809 0.16768 0.17137 0.17979 0.18900 0.19009 0.19420 0.19792 0.20233 0.20568 0.21437 0.22502 0.23014 0.23762 0.25360 0.26199 0.26390 0.27414 0.28242 0.28549 0.29084 0.29500 0.31056 0.32492 0.33127 0.33875 0.34961 0.35245 0.35681 0.36904 0.37316 0.37928 0.39490 0.40244 0.40785 0.41691 0.41830 0.42923 0.43464 0.44359 0.46730 0.47374 0.49076 0.50133 0.51875 0.53311 0.55416 0.58543 0.60162 0.62490 0.63551 0.64953 0.67203 0.71746 0.73752 0.77586 0.82036 0.87524 0.89059 0.90731 0.90922 0.93858 0.95494 0.97429 0.98719 1.02100 1.02986 1.04869 1.04941 1.07457 1.08245 1.08808 1.09829 1.11347 1.12664 1.13109 1.14253 1.14976 1.17181 1.19182 1.20888 1.24478 1.28007 1.29932 1.34368 1.35642 1.40632 1.51315 1.79080 22.32475 22.50219 22.54317 22.56174 22.59612 22.61113 22.63379 22.65674 22.66388 22.68962 22.69772 22.78554 41.57731 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 O 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 -0.295313 0.220436 0.388098 -0.776700 -0.716950 -0.224071 -0.392035 -0.403087 -0.369030 -0.237664 -0.246363 -0.683159 -0.242589 0.239066 0.215049 0.228529 0.224618 0.210780 0.239073 0.197203 0.185050 0.209272 0.211471 0.238872 0.263337 0.222763 0.224934 0.210675 0.222423 0.207853 0.227458 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.295313 0.220436 0.388098 -0.094056 -0.042478 0.158182 0.028708 -0.164214 -0.105693 -0.014901 -0.021428 -0.042208 -0.015131 0.00000 1.40216755e-01 -6.81248934e-02 -4.63068913e-01 1.43891174e+02 -1.31859614e+01 1.31379831e+02 -1.13552863e+01 -1.03017587e+01 1.11701803e+02 -22.5958 -10.5439 -0.0005 -0.0005 0.0001 6.5719 28.3661 43.1724 57.3289 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.1637 43.0226 57.1569 109.7944 123.8805 159.8466 197.0752 208.8595 221.9025 266.4302 274.1813 290.0204 309.3771 325.4057 375.0286 406.3367 460.0390 492.8748 542.0993 568.9556 615.2861 702.1927 709.5412 763.2765 772.3432 808.8798 858.7641 890.0273 894.9321 910.4943 925.2454 932.1041 983.0690 988.4028 990.4374 1000.2302 1008.4555 1025.2909 1053.6158 1074.6354 1104.0444 1128.0373 1143.2025 1151.5934 1170.8193 1189.6941 1204.3020 1226.7865 1255.9149 1278.1376 1306.5282 1317.2017 1368.3105 1375.9933 1379.8333 1389.8230 1391.9836 1432.4078 1452.4903 1463.7590 1473.5093 1476.7961 1478.3705 1480.7884 1483.3986 1486.6942 1491.7779 1588.8497 1611.0548 2935.9364 2975.1076 2985.4954 2988.5070 2992.2016 2996.2235 3044.9708 3074.5447 3077.8880 3083.0164 3089.9875 3095.9530 3100.3781 3119.4939 3127.2777 3141.3564 3148.5007 3162.1155 2.2557 3.4069 2.1268 3.1104 2.9715 2.9157 1.2684 1.1409 2.1193 1.9344 2.3205 1.5456 2.6296 3.8190 3.2625 2.8579 3.3366 3.4683 3.3001 3.1288 6.4250 5.1073 1.7079 1.0828 1.9349 3.4822 1.2516 1.1840 1.7631 1.8234 1.6706 1.4062 1.3771 1.9753 4.2614 1.3245 3.0767 2.3852 2.7703 1.6700 2.0132 2.2416 1.4800 2.0966 1.0544 1.1438 3.3249 1.3079 3.0954 1.1245 1.3665 1.3454 1.3063 2.4736 2.0730 1.2089 1.2181 2.1813 1.0770 1.0563 1.0773 1.1551 1.0436 1.6120 1.0746 1.1084 1.0850 6.0467 5.9904 1.0546 1.0358 1.0706 1.0660 1.0362 1.0601 1.1015 1.1020 1.0991 1.0993 1.1007 1.0999 1.0999 1.0843 1.0875 1.0919 1.0956 1.1013 0.0011 0.0037 0.0041 0.0221 0.0269 0.0439 0.0290 0.0293 0.0615 0.0809 0.1028 0.0766 0.1483 0.2383 0.2704 0.2780 0.4161 0.4964 0.5714 0.5967 1.4331 1.4837 0.5066 0.3717 0.6800 1.3424 0.5438 0.5526 0.8320 0.8906 0.8427 0.7198 0.7841 1.1370 2.4630 0.7807 1.8435 1.4773 1.8119 1.1363 1.4458 1.6805 1.1396 1.6382 0.8516 0.9538 2.8412 1.1597 2.8766 1.0823 1.3743 1.3753 1.4410 2.7594 2.3255 1.3759 1.3906 2.6369 1.3387 1.3335 1.3781 1.4842 1.3439 2.0826 1.3933 1.4434 1.4226 8.9936 9.1606 5.3558 5.4017 5.6220 5.6096 5.4663 5.6071 6.0175 6.1378 6.1346 6.1565 6.1923 6.2116 6.2294 6.2168 6.2664 6.3483 6.3989 6.4878 0.0169 0.3302 0.2842 0.4015 1.0236 1.8240 2.2498 0.5389 3.2489 0.9452 0.3948 0.6189 0.3931 3.1959 2.6689 0.0666 1.4912 5.1486 4.9683 14.2845 0.0692 2.2386 59.1078 5.5345 39.9305 12.1867 0.3271 2.3166 7.7601 0.2751 1.0506 3.8525 0.2688 22.9141 14.9331 0.4549 88.3308 12.5392 8.2075 16.2119 9.1835 2.1235 1.6037 57.8796 0.4236 1.5269 7.6622 1.0320 55.2576 4.4203 0.0854 1.2270 16.9702 10.8626 5.4766 17.9799 15.7518 15.6705 3.1337 2.0250 3.0224 12.8886 10.6165 4.6158 2.3863 18.4584 10.9131 0.6136 3.4008 40.7866 40.8529 13.9726 33.5421 23.4829 29.8364 3.1111 82.0650 50.7332 23.5184 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