Gaussian 09 GINC-KIMIK2025 CBGUSER 000198626 EM64L-G09RevD.01 3-Nov-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 208.12929999999994 0 1 AuxInfo=1/0/N:16,10,13,12,14,15,9,8,6,7,11,4,5,1,2,3/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:26O1O1O1NNC3C3C3C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;s1;s2s3;;s4s6;;s6s8;s8;s5s6;s7;s8s12;s11;s4s14;s10;s9;s10;s10;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18317.inp" -scrdir="/scratch/" chk=000198626.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000198626 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 4 5 6 6 6 7 8 8 8 9 10 10 10 11 12 12 13 14 14 15 16 16 16 4 5 5 7 15 11 7 9 11 12 9 10 13 17 16 18 19 14 13 20 21 15 22 23 24 25 26 1.234 1.2244 1.2195 1.4226 1.3749 1.4675 1.426 1.419 1.4391 1.4306 1.3823 1.5037 1.429 1.0994 1.5278 1.1106 1.1115 1.3913 1.3696 1.0969 1.0902 1.399 1.1024 1.0966 1.0979 1.0967 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 7 2 2 3 7 7 9 4 4 6 9 9 10 6 6 8 8 8 8 16 16 18 5 5 6 7 7 13 8 8 12 11 11 15 4 4 14 10 10 10 24 24 25 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 16 16 16 7 15 15 3 11 11 9 11 11 6 12 12 10 13 13 8 17 17 16 18 19 18 19 19 6 14 14 13 20 20 12 21 21 15 22 22 14 23 23 24 25 26 25 26 26 119.8981 121.1242 118.9777 123.6943 116.5005 119.8052 117.6646 117.6009 124.7345 121.2845 118.3584 120.3572 120.8303 120.0172 119.1518 121.6113 118.6894 119.699 110.753 110.3451 110.7543 110.0546 109.6559 105.1358 123.2069 117.0621 119.731 120.226 117.9742 121.7998 120.1234 119.1017 120.7747 121.1572 120.0972 118.7456 121.2489 117.4865 121.2647 111.4537 111.0354 111.8437 107.3518 107.3732 107.558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 15 15 1 1 7 7 2 2 3 3 9 9 11 11 7 7 11 11 7 7 9 9 4 4 6 6 10 10 13 13 9 9 9 13 13 13 9 9 10 10 8 8 8 18 18 18 19 19 19 5 5 6 6 7 7 20 20 11 11 22 22 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 7 7 7 7 15 15 15 15 11 11 11 11 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 13 13 13 13 15 15 15 15 6 12 6 12 14 23 14 23 6 14 6 14 4 12 4 12 8 17 8 17 5 14 5 14 13 20 13 20 6 17 6 17 16 18 19 16 18 19 12 21 12 21 24 25 26 24 25 26 24 25 26 15 22 15 22 8 21 8 21 4 23 4 23 179.9793 -0.0637 -0.0332 179.9237 -179.9973 0.0 0.0154 -179.9872 -179.7538 0.2562 0.2594 -179.7306 -179.9574 0.0865 0.0218 -179.9343 0.0417 -179.7473 -179.9359 0.2751 -179.9826 0.0071 -0.005 179.9847 179.9342 -0.0551 -0.1084 179.9023 -179.8507 -0.0637 -0.1481 179.6389 98.2593 -139.626 -23.6291 -81.4458 40.6688 156.6658 0.1258 -179.6811 179.8333 0.0265 -60.406 179.9607 59.8038 177.3097 57.6763 -62.4806 62.1242 -57.5092 -177.6661 179.9654 -0.0267 -0.0249 179.983 0.0019 179.8055 179.9908 -0.2056 0.0137 -179.9836 -179.9941 0.0086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 145 156 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6206 LenP2D= 21165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.95D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00360 0.00794 0.01528 0.01610 0.01642 0.01660 0.01780 0.01902 0.01912 0.02023 0.02068 0.02079 0.02099 0.02145 0.02160 0.02249 0.02957 0.04229 0.05365 0.05545 0.05595 0.09272 0.09907 0.12801 0.15329 0.15712 0.15976 0.16000 0.16001 0.16013 0.16034 0.16184 0.20029 0.22107 0.22442 0.22588 0.23395 0.23559 0.24714 0.24878 0.24975 0.25166 0.25451 0.29150 0.30336 0.32154 0.32429 0.32617 0.33388 0.33704 0.33974 0.34040 0.34065 0.34107 0.34434 0.34886 0.35445 0.37477 0.39221 0.39995 0.41023 0.41515 0.45363 0.45902 0.47485 0.48717 0.49828 0.58799 0.70770 0.89666 0.94659 RFO step: Lambda=-6.61747968D-08. 1 2 0.00074227 0.00000056 0.00000050 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 2.50313 2.45280 2.45124 2.70324 2.60767 2.77865 2.73290 2.70932 2.73666 2.68206 2.65321 2.87175 2.70582 2.06011 2.93600 2.09258 2.08813 2.65719 2.63544 2.06486 2.07139 2.64123 2.06318 2.05977 2.08718 2.08754 2.08859 2.09585 2.09958 2.08776 2.13942 2.05647 2.08729 2.03532 2.04133 2.20652 2.11247 2.04647 2.12424 2.10764 2.08342 2.09179 2.12901 2.06087 2.09331 1.95566 1.91413 1.91875 1.90023 1.90515 1.86774 2.16755 2.02146 2.09417 2.08539 2.05717 2.14061 2.10899 2.08414 2.09003 2.11849 2.07801 2.08668 2.11215 2.00648 2.16455 1.93457 1.92895 1.94196 1.88878 1.88217 1.88551 -3.14089 0.00443 0.00085 -3.13701 3.14055 0.00000 -0.00119 3.14144 3.12752 -0.01523 -0.01523 3.12520 -3.13603 0.00167 0.00066 3.13835 -0.00453 3.13747 -3.14068 0.00131 3.13853 -0.00185 -0.00851 3.13429 3.13986 0.00289 0.00202 -3.13494 -3.11032 0.03086 0.00366 -3.13834 1.77161 -2.39922 -0.35020 -1.34224 0.77012 2.81914 0.00025 3.13312 3.11449 -0.03583 -1.06329 3.12583 1.03105 3.09953 1.00547 -1.08932 1.06630 -1.02776 -3.12254 -3.13889 0.00195 0.00159 -3.14076 -0.00303 -3.13586 3.13371 0.00087 -0.00002 3.14043 -3.14085 -0.00040 -0.00005 0.00002 0.00001 0.00008 -0.00008 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00001 0.00000 -0.00001 0.00005 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00000 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00014 0.00001 0.00000 0.00027 -0.00013 0.00020 -0.00006 -0.00004 -0.00012 -0.00003 -0.00010 0.00000 -0.00006 0.00003 -0.00002 0.00000 0.00002 -0.00017 -0.00002 0.00000 -0.00004 0.00012 0.00003 0.00002 -0.00006 -0.00005 -0.00006 -0.00010 0.00005 0.00005 -0.00001 -0.00004 0.00006 -0.00006 -0.00008 0.00014 -0.00006 -0.00004 0.00010 -0.00006 0.00007 -0.00001 -0.00001 0.00007 -0.00005 0.00018 -0.00008 0.00002 0.00001 0.00001 -0.00015 -0.00013 -0.00009 0.00022 -0.00008 0.00007 0.00001 -0.00002 0.00002 0.00000 -0.00008 0.00007 0.00002 -0.00004 0.00005 -0.00001 0.00001 0.00001 0.00005 -0.00003 -0.00001 -0.00003 0.00010 -0.00002 -0.00009 -0.00020 -0.00007 -0.00003 0.00011 0.00015 0.00030 0.00034 0.00050 0.00054 -0.00002 0.00010 -0.00003 0.00009 0.00019 0.00018 0.00021 0.00020 0.00017 0.00013 0.00015 0.00011 -0.00014 -0.00004 -0.00025 -0.00016 -0.00035 -0.00035 -0.00033 -0.00032 0.00016 0.00024 0.00002 0.00014 0.00022 -0.00001 0.00017 0.00032 0.00020 0.00035 0.00120 0.00123 0.00123 0.00118 0.00121 0.00120 0.00135 0.00138 0.00138 -0.00014 -0.00009 -0.00010 -0.00005 0.00011 -0.00004 0.00001 -0.00014 -0.00002 -0.00006 -0.00007 -0.00011 0.00003 0.00002 0.00001 0.00004 -0.00008 -0.00002 0.00003 0.00001 0.00007 -0.00004 0.00006 0.00001 -0.00003 -0.00003 -0.00004 0.00003 0.00000 0.00002 0.00005 -0.00001 0.00001 0.00003 -0.00003 -0.00001 0.00002 0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00015 0.00012 0.00003 -0.00003 0.00001 0.00002 -0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00012 -0.00005 -0.00006 0.00000 -0.00001 -0.00001 -0.00006 0.00008 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00003 0.00003 -0.00007 0.00003 -0.00006 0.00006 -0.00002 0.00000 -0.00002 0.00003 0.00005 -0.00010 -0.00009 -0.00005 -0.00013 0.00008 0.00001 0.00052 0.00054 0.00023 0.00025 0.00009 0.00007 0.00007 0.00005 -0.00019 -0.00007 -0.00017 -0.00004 0.00000 -0.00002 -0.00003 -0.00005 0.00012 -0.00005 0.00014 -0.00003 0.00009 -0.00003 0.00010 -0.00003 0.00065 0.00069 0.00062 0.00064 0.00069 0.00061 0.00013 -0.00001 0.00013 -0.00001 0.00020 0.00025 0.00027 0.00018 0.00023 0.00025 0.00020 0.00024 0.00027 -0.00001 -0.00004 0.00000 -0.00003 -0.00024 -0.00010 -0.00006 0.00008 -0.00004 0.00005 -0.00001 0.00008 -0.00011 0.00003 0.00001 0.00031 -0.00021 0.00017 -0.00003 -0.00003 -0.00005 -0.00007 -0.00003 0.00001 -0.00009 0.00000 -0.00007 0.00003 0.00002 -0.00015 0.00003 -0.00001 -0.00003 0.00015 0.00000 0.00001 -0.00003 -0.00004 -0.00004 -0.00012 0.00005 0.00006 -0.00016 0.00008 0.00009 -0.00009 -0.00007 0.00016 -0.00008 -0.00006 0.00014 -0.00008 0.00008 0.00000 -0.00001 0.00007 -0.00006 0.00030 -0.00013 -0.00004 0.00001 0.00000 -0.00016 -0.00019 -0.00001 0.00020 -0.00009 0.00007 0.00002 -0.00002 0.00003 0.00000 -0.00009 0.00006 0.00004 -0.00001 0.00009 -0.00008 0.00004 -0.00005 0.00012 -0.00005 -0.00001 -0.00005 0.00013 0.00002 -0.00019 -0.00029 -0.00012 -0.00016 0.00020 0.00016 0.00082 0.00088 0.00074 0.00079 0.00007 0.00018 0.00003 0.00014 0.00000 0.00011 0.00004 0.00016 0.00017 0.00011 0.00012 0.00006 -0.00001 -0.00009 -0.00012 -0.00019 -0.00026 -0.00038 -0.00023 -0.00035 0.00081 0.00094 0.00064 0.00078 0.00091 0.00061 0.00030 0.00031 0.00033 0.00034 0.00140 0.00148 0.00150 0.00137 0.00144 0.00146 0.00155 0.00163 0.00164 -0.00016 -0.00013 -0.00010 -0.00008 -0.00013 -0.00014 -0.00005 -0.00006 -0.00005 -0.00001 -0.00008 -0.00003 2.50303 2.45283 2.45125 2.70355 2.60746 2.77882 2.73286 2.70929 2.73661 2.68199 2.65318 2.87175 2.70573 2.06011 2.93593 2.09261 2.08814 2.65704 2.63547 2.06485 2.07136 2.64137 2.06318 2.05979 2.08714 2.08750 2.08855 2.09573 2.09963 2.08782 2.13926 2.05655 2.08738 2.03523 2.04126 2.20669 2.11238 2.04642 2.12438 2.10756 2.08350 2.09180 2.12899 2.06094 2.09325 1.95595 1.91400 1.91871 1.90024 1.90515 1.86757 2.16736 2.02145 2.09437 2.08530 2.05724 2.14063 2.10896 2.08417 2.09002 2.11840 2.07807 2.08672 2.11214 2.00657 2.16448 1.93461 1.92889 1.94207 1.88873 1.88217 1.88546 -3.14076 0.00446 0.00066 -3.13730 3.14043 -0.00015 -0.00100 -3.14158 3.12834 -0.01436 -0.01449 3.12599 -3.13595 0.00185 0.00069 3.13849 -0.00453 3.13758 -3.14064 0.00147 3.13870 -0.00174 -0.00839 3.13436 3.13985 0.00281 0.00191 -3.13513 -3.11058 0.03048 0.00343 -3.13869 1.77242 -2.39828 -0.34956 -1.34146 0.77102 2.81974 0.00055 3.13343 3.11482 -0.03549 -1.06189 3.12731 1.03255 3.10089 1.00691 -1.08786 1.06785 -1.02613 -3.12090 -3.13904 0.00181 0.00149 -3.14084 -0.00315 -3.13600 3.13366 0.00081 -0.00008 3.14041 -3.14093 -0.00044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000016 0.004499 0.000742 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.750550e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 4 5 6 6 6 7 8 8 8 9 10 10 10 11 12 12 13 14 14 15 16 16 16 4 5 5 7 15 11 7 9 11 12 9 10 13 17 16 18 19 14 13 20 21 15 22 23 24 25 26 1.3246 1.298 1.2971 1.4305 1.3799 1.4704 1.4462 1.4337 1.4482 1.4193 1.404 1.5197 1.4319 1.0902 1.5537 1.1073 1.105 1.4061 1.3946 1.0927 1.0961 1.3977 1.0918 1.09 1.1045 1.1047 1.1052 -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 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 1 1 7 2 2 3 7 7 9 4 4 6 9 9 10 6 6 8 8 8 8 16 16 18 5 5 6 7 7 13 8 8 12 11 11 15 4 4 14 10 10 10 24 24 25 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 16 16 16 7 15 15 3 11 11 9 11 11 6 12 12 10 13 13 8 17 17 16 18 19 18 19 19 6 14 14 13 20 20 12 21 21 15 22 22 14 23 23 24 25 26 25 26 26 120.0835 120.2969 119.6197 122.5798 117.8271 119.5931 116.6153 116.9595 126.4245 121.0355 117.2544 121.7098 120.759 119.3713 119.8508 121.9831 118.0792 119.9377 112.0509 109.6714 109.9361 108.8751 109.1572 107.0135 124.1916 115.821 119.9873 119.4839 117.8674 122.6481 120.836 119.4125 119.7497 121.3806 119.0613 119.5581 121.0173 114.9629 124.0197 110.8429 110.5204 111.2661 108.2191 107.8405 108.0315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 15 15 1 1 7 7 2 2 3 3 9 9 11 11 7 7 11 11 7 7 9 9 4 4 6 6 10 10 13 13 9 9 9 13 13 13 9 9 10 10 8 8 8 18 18 18 19 19 19 5 5 6 6 7 7 20 20 11 11 22 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 7 7 7 7 15 15 15 15 11 11 11 11 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 13 13 13 13 15 15 15 6 12 6 12 14 23 14 23 6 14 6 14 4 12 4 12 8 17 8 17 5 14 5 14 13 20 13 20 6 17 6 17 16 18 19 16 18 19 12 21 12 21 24 25 26 24 25 26 24 25 26 15 22 15 22 8 21 8 21 4 23 4 -179.9599 0.2539 0.0487 -179.7375 179.9402 0.0001 -0.0684 -180.0085 179.1939 -0.8729 -0.8726 179.0606 -179.681 0.0956 0.0377 179.8142 -0.2594 179.7636 -179.9478 0.0752 179.8248 -0.1058 -0.4878 179.5816 179.9006 0.1657 0.1159 -179.619 -178.2082 1.7684 0.2099 -179.8135 101.5058 -137.465 -20.0648 -76.9048 44.1244 161.5246 0.0145 179.5145 178.4472 -2.0528 -60.9222 179.097 59.0747 177.5899 57.6091 -62.4132 61.0946 -58.8862 -178.9086 -179.8451 0.1115 0.0911 -179.9524 -0.1733 -179.6717 179.5483 0.05 -0.0013 179.9331 -179.9577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12929999999994 AuxInfo=1/0/N:16,10,13,12,14,15,9,8,6,7,11,4,5,1,2,3/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:26O1O1O1NNC3C3C3C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;s1;s2s3;;s4s6;;s6s8;s8;s5s6;s7;s8s12;s11;s4s14;s10;s9;s10;s10;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.119112 0.000000 6.278535 2.154760 0.000000 1.234013 4.916649 5.060775 0.000000 5.530485 1.224359 1.219531 4.296726 0.000000 3.599316 3.624919 2.865540 2.482725 2.556904 0.000000 2.301434 4.741888 4.280974 1.422581 3.825948 1.425967 0.000000 4.940935 5.647539 4.066640 4.229017 4.433678 2.445536 2.806938 0.000000 4.735765 4.268058 2.749253 3.753104 3.051933 1.419017 2.434331 1.382304 0.000000 6.408981 6.607297 4.718031 5.732241 5.387033 3.826111 4.310453 1.503658 2.510422 0.000000 4.066071 2.292620 2.328086 2.832062 1.467515 1.439083 2.450682 3.788305 2.532119 5.042508 0.000000 2.723786 6.052135 5.251857 2.450259 5.032418 2.478318 1.430620 2.425350 2.807919 3.788782 3.771911 0.000000 4.092724 6.420517 5.168450 3.707654 5.270508 2.841133 2.427974 1.429047 2.435025 2.529156 4.278218 1.369559 0.000000 3.545779 2.650666 3.550036 2.417252 2.438634 2.447931 2.790261 4.891697 3.777089 6.259146 1.391252 4.220505 5.068842 0.000000 2.273151 4.049481 4.751042 1.374926 3.743458 2.829222 2.410259 5.062402 4.246004 6.540780 2.430357 3.704476 4.837048 1.398954 0.000000 7.048871 7.277091 5.394298 6.428247 6.089887 4.625058 5.053827 2.494676 3.393953 1.527849 5.791577 4.472544 3.253050 6.981689 7.246569 0.000000 5.714125 3.922642 2.012880 4.647444 2.720309 2.172553 3.430322 2.150614 1.099355 2.718466 2.775327 3.907227 3.433029 4.153812 4.908072 3.522927 0.000000 6.727122 7.477955 5.631815 6.192209 6.260056 4.538113 4.803767 2.157652 3.335706 1.110550 5.821964 4.042396 2.712433 6.968379 7.118900 2.175162 3.649252 0.000000 7.042404 6.296913 4.260257 6.232278 5.113883 4.054636 4.827758 2.163542 2.649465 1.111498 5.058330 4.564119 3.427399 6.373956 6.863649 2.170760 2.420654 1.764471 0.000000 2.379700 6.914836 6.289308 2.636088 5.971524 3.455834 2.172999 3.435438 3.904337 4.686706 4.623105 1.096865 2.159167 4.817223 4.006779 5.274698 5.003683 4.785135 5.539140 0.000000 4.763580 7.498724 6.161901 4.591468 6.336311 3.931040 3.424992 2.178554 3.412737 2.715790 5.368386 2.142916 1.090183 6.132810 5.807730 3.247284 4.319399 2.535632 3.747530 2.505367 0.000000 4.427508 2.311264 3.851880 3.401491 2.635474 3.452323 3.892362 5.890317 4.689516 7.198138 2.165410 5.322318 6.153658 1.102375 2.157691 7.901172 4.889666 7.944702 7.212408 5.893758 7.224046 0.000000 2.520295 4.703553 5.706154 2.117725 4.618379 3.925668 3.394505 6.122653 5.341795 7.611124 3.428249 4.566666 5.790244 2.179911 1.096611 8.294823 5.994723 8.157333 7.954743 4.669078 6.705263 2.498413 0.000000 7.063983 6.695170 4.853526 6.336590 5.565340 4.415476 5.019802 2.768499 3.254952 2.183282 5.404640 4.701371 3.681299 6.607332 6.999834 1.097894 3.211098 3.098255 2.538638 5.572348 3.920238 7.448239 8.043488 0.000000 8.117288 8.099571 6.110514 7.503206 6.926852 5.636008 6.115609 3.453585 4.333604 2.177160 6.758867 5.498554 4.220109 7.995428 8.311550 1.096719 4.299849 2.508960 2.502230 6.267615 4.063360 8.886921 9.368638 1.768155 0.000000 6.753065 7.822784 6.099569 6.301490 6.640475 4.868956 5.001331 2.769077 3.840394 2.187145 6.131340 4.199995 3.030020 7.188194 7.255266 1.096589 4.221683 2.551495 3.097684 4.825620 2.785360 8.165313 8.248639 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79640 -18.79284 -18.78272 -14.22394 -14.17172 -9.97782 -9.97698 -9.96910 -9.96192 -9.95328 -9.93659 -9.93338 -9.92965 -9.91941 -9.91311 -9.89545 -1.17368 -1.10113 -1.00122 -0.86605 -0.80877 -0.78632 -0.74931 -0.71062 -0.69932 -0.66853 -0.62698 -0.60171 -0.56536 -0.54946 -0.52193 -0.50495 -0.50164 -0.48462 -0.46872 -0.46268 -0.44969 -0.43984 -0.43472 -0.40846 -0.40348 -0.39702 -0.38796 -0.38225 -0.36211 -0.34615 -0.33710 -0.32153 -0.31393 -0.30727 -0.27745 -0.26334 -0.26068 -0.24972 -0.24082 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0.00350 0.00773 0.00173 0.04533 -0.09470 -0.39540 -0.36523 -0.69987 -0.04763 0.14116 0.36954 0.05208 0.07374 -0.17885 -0.42419 -0.31623 -0.97733 0.40923 -0.19321 0.06247 -0.22478 1.60472 0.26069 0.09768 0.02471 -0.31870 -0.27413 -0.32261 -0.82271 0.03457 0.06048 -0.08288 -0.41700 0.09698 0.02609 0.36171 0.13827 0.29400 -0.14645 -0.24939 0.22429 -0.17879 -0.09188 0.20941 -0.20688 -0.19554 -0.20211 0.01919 -0.01184 0.15105 -0.48775 -0.57205 0.62680 -0.45085 0.26486 0.20005 0.39352 0.26686 -0.17323 -0.24535 0.16335 -0.28697 -0.15166 0.15882 0.07054 -0.26345 -0.12236 -0.04251 0.16732 0.08635 0.02028 0.09073 -0.01844 -0.05061 0.40985 0.40449 0.17465 -0.38998 -0.20746 -0.42037 -0.71092 0.53522 -0.73868 0.38505 -0.15963 -0.39133 0.09435 -0.52124 -1.37880 -0.16807 1.50724 -0.52573 -1.55866 0.10538 -0.42297 -0.36090 -0.37566 0.05568 -0.03778 0.33893 -0.46568 0.25307 0.11192 0.00451 0.01872 0.02187 -0.03633 0.00147 -0.00558 -0.08037 -0.11159 -0.05783 0.07813 0.03417 0.03538 -0.06772 0.03528 0.00435 -0.00574 0.00023 -0.00089 0.00038 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 1.13256 0.85905 0.97164 0.95134 1.37161 0.89325 1.09110 0.44366 0.17698 0.37763 1.13259 0.85895 0.97978 0.91142 0.99658 1.29663 1.06024 0.21198 0.38743 0.36063 1.13256 0.85896 0.97846 0.90839 1.05414 1.25195 1.05661 0.22408 0.36557 0.36495 1.15935 0.83072 0.87365 0.61866 1.04973 0.97552 1.01715 0.13931 0.00357 0.33784 1.15948 0.83054 0.89876 0.55802 0.96838 1.02667 0.99335 0.03491 0.19582 0.29165 1.17430 0.81375 0.75492 0.42638 0.93680 0.90891 0.78502 -0.07506 -0.18504 0.20729 1.17428 0.81382 0.75551 0.39152 0.83749 0.91583 0.85277 -0.01552 -0.11488 0.21369 1.17442 0.81385 0.76136 0.39414 0.93219 0.91884 0.73020 -0.19345 -0.28009 0.19626 1.17431 0.81385 0.74679 0.60993 0.90209 0.97774 0.76190 0.11418 0.23282 0.22933 1.17422 0.81421 0.72154 0.68421 0.87609 0.92683 0.88752 0.11777 0.22688 0.11946 1.17426 0.81390 0.75629 0.36516 0.94867 0.78466 0.87527 -0.12934 -0.01047 0.23170 1.17434 0.81401 0.75217 0.54546 0.91218 0.96376 0.75547 0.06746 0.17071 0.22003 1.17436 0.81398 0.75330 0.55796 0.94665 0.92520 0.75664 0.16167 0.05272 0.23498 1.17435 0.81400 0.75321 0.57781 0.95995 0.93007 0.74144 0.09313 0.00949 0.21209 1.17428 0.81415 0.75801 0.47921 0.86799 0.91662 0.83898 0.11921 0.09347 0.21831 1.17423 0.81436 0.72792 0.67221 0.91734 0.93003 0.87155 0.21259 0.23111 0.13435 0.50200 0.18223 0.51131 0.27568 0.51130 0.26318 0.50589 0.20321 0.51685 0.22913 0.49903 0.22055 0.50442 0.21204 0.51256 0.25465 0.51404 0.25707 0.51450 0.26084 -2.4390 2.0562 0.0752 3.1910 -78.1503 -112.7536 -93.1345 2.9171 1.0547 -1.0625 16.5292 -18.0742 1.5450 2.9171 1.0547 -1.0625 14.5127 26.3127 -1.9882 -41.1926 23.1827 -1.0909 11.1544 -2.6132 -1.0950 -0.3864 -2637.4054 -2059.8785 -171.9559 91.3669 45.6766 5.7111 -36.2639 19.2023 -18.1423 -827.1437 -520.5884 -316.6487 -5.5144 6.1686 2.5819 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 0 208.12929999999994 AuxInfo=1/0/N:16,10,13,12,14,15,9,8,6,7,11,4,5,1,2,3/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:26O1O1O1NNC3C3C3C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;s1;s2s3;;s4s6;;s6s8;s8;s5s6;s7;s8s12;s11;s4s14;s10;s9;s10;s10;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.259227 0.000000 6.446485 2.276069 0.000000 1.324601 4.976154 5.137207 0.000000 5.629951 1.297967 1.297140 4.306224 0.000000 3.708886 3.722237 2.925686 2.504186 2.579259 0.000000 2.387571 4.835836 4.360930 1.430494 3.855139 1.446186 0.000000 5.025907 5.815517 4.172143 4.256802 4.528831 2.481773 2.827111 0.000000 4.837732 4.416395 2.832273 3.778071 3.126416 1.433710 2.450458 1.404020 0.000000 6.505192 6.800722 4.829559 5.775685 5.506546 3.873750 4.346359 1.519662 2.542252 0.000000 4.165580 2.372469 2.393418 2.840997 1.470398 1.448179 2.467317 3.844005 2.572619 5.114708 0.000000 2.746851 6.155671 5.344426 2.433141 5.074859 2.502704 1.419283 2.458112 2.835460 3.841186 3.788976 0.000000 4.141460 6.554530 5.262591 3.714898 5.335567 2.865871 2.430577 1.431860 2.448168 2.554549 4.310273 1.394614 0.000000 3.625821 2.691393 3.625787 2.417718 2.437285 2.471831 2.807517 4.949570 3.825905 6.335386 1.406124 4.225233 5.097639 0.000000 2.345840 4.087760 4.829599 1.379919 3.745870 2.858389 2.429345 5.109501 4.288134 6.604405 2.444879 3.699892 4.858033 1.397676 0.000000 7.144240 7.553242 5.584444 6.492104 6.287377 4.722862 5.113791 2.548736 3.490058 1.553662 5.925071 4.525692 3.276196 7.110274 7.344963 0.000000 5.811778 4.087591 2.097937 4.664918 2.811780 2.171483 3.437537 2.165052 1.090162 2.749316 2.814078 3.925619 3.439689 4.204211 4.946588 3.644513 0.000000 6.817782 7.643453 5.720063 6.232892 6.354166 4.574255 4.836665 2.160676 3.348364 1.107344 5.875574 4.103202 2.749020 7.027839 7.172641 2.180187 3.650912 0.000000 7.139746 6.467062 4.333862 6.264110 5.210410 4.074945 4.849446 2.162291 2.648739 1.104989 5.106952 4.607003 3.446156 6.433022 6.913643 2.182115 2.415416 1.778554 0.000000 2.348779 6.993052 6.372068 2.603131 5.995597 3.472829 2.158264 3.465247 3.927465 4.739630 4.625564 1.092679 2.187025 4.800755 3.980404 5.317094 5.017556 4.855114 5.585194 0.000000 4.782777 7.643242 6.269433 4.591237 6.413383 3.961948 3.426031 2.189356 3.437220 2.750942 5.406223 2.159526 1.096133 6.161322 5.822582 3.256356 4.341263 2.592723 3.785441 2.528202 0.000000 4.500154 2.295411 3.897761 3.399277 2.603228 3.457626 3.899275 5.934760 4.722358 7.261474 2.158846 5.316670 6.170298 1.091790 2.156627 8.023821 4.927396 7.989246 7.258018 5.868022 7.241363 0.000000 2.512980 4.756251 5.799498 2.088489 4.638303 3.946579 3.386365 6.147332 5.373962 7.653872 3.454305 4.521487 5.776972 2.201416 1.089984 8.367415 6.032864 8.186739 7.992748 4.591514 6.678607 2.546505 0.000000 7.159453 7.002223 5.070990 6.400093 5.791785 4.521769 5.078848 2.823533 3.366577 2.203380 5.557219 4.741353 3.691708 6.752500 7.105933 1.104486 3.368313 3.104347 2.538912 5.596113 3.914651 7.591743 8.128184 0.000000 8.216929 8.383357 6.298283 7.571326 7.130168 5.732566 6.178563 3.503648 4.423808 2.199419 6.894263 5.558104 4.250172 8.128433 8.414329 1.104678 4.417233 2.508549 2.519919 6.319143 4.083970 9.015165 9.447146 1.789731 0.000000 6.820572 8.096818 6.296458 6.353903 6.834742 4.966989 5.052462 2.815942 3.935634 2.209306 6.262642 4.237098 3.037065 7.310563 7.344192 1.105233 4.340294 2.551088 3.109548 4.849330 2.763100 8.283647 8.304036 1.785892 1.788213 0.000000 0.6542166 0.4505711 0.2738809 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= 177 177 177 177 177 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6183 LenP2D= 21016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.32D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -758.824533212426 -758.957108070553 -0.132574858126 -758.979129110560 -0.022021040007 -755.313130402100 3.665998708459 -758.769650706414 -3.456520304314 -759.093706273346 -0.324055566932 -759.184077227950 -0.090370954604 -759.137321723824 0.046755504126 -759.243606484489 -0.106284760664 -759.252284391699 -0.008677907210 -759.253968710108 -0.001684318409 -759.254078424039 -0.000109713931 -759.254088524492 -0.000010100453 -759.254091191946 -0.000002667454 -759.254041315042 0.000049876904 -759.254041508375 -0.000000193333 -759.254041489536 0.000000018839 -759.254041606028 -0.000000116492 -759.254041691303 -0.000000085275 -759.254041693063 -0.000000001760 -759.254041693125 -0.000000000062 -759.254041693095 0.000000000030 -759.254041693128 -0.000000000033 -759.254041693 23 7.568725727273e+02 -3.889691010595e+03 1.314906915092e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.59571957e-01 8.08981748e-01 2.95732761e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.003829073 0.102838935 0.005433298 0.088523869 -0.040461901 0.005433790 -0.085053863 -0.053390991 -0.009854088 -0.000979675 -0.078609773 -0.004129497 0.005435116 0.074186911 0.004242813 0.008070258 -0.007652073 0.001136719 -0.016668222 0.000486893 -0.001281732 -0.009817417 0.007473933 -0.006203782 -0.001999861 -0.015656771 -0.000491530 -0.003489215 -0.006096760 -0.012189863 -0.006459021 0.007447030 -0.000184494 0.025737524 0.015892298 0.003346257 -0.012494712 -0.010241959 -0.000342750 0.012839210 0.000337167 0.000982082 0.013980231 -0.011741481 0.000518899 -0.006804227 -0.002803301 0.006615899 0.000295327 0.007861639 -0.000387371 0.000852428 0.000878669 0.002609396 0.001387311 0.002483765 0.002885739 0.001043663 -0.002357489 -0.000261497 -0.002611399 0.002762508 -0.000675445 -0.006477748 0.002799283 -0.000391238 -0.006821541 0.002556056 -0.000399650 0.003316137 -0.002405549 0.002217739 -0.005281141 -0.002069669 -0.000634674 -0.000352103 0.005482631 0.002004979 0.102838935 0.024093445 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -759.278885936387 -759.278917002029 -0.000031065642 -759.278916902501 0.000000099527 -759.278916910547 -0.000000008046 -759.278917100079 -0.000000189531 -759.278917122645 -0.000000022566 -759.278917123564 -0.000000000919 -759.278917124134 -0.000000000570 -759.278917124213 -0.000000000080 -759.278917124199 0.000000000015 -759.278917124 10 7.558349654425e+02 -3.855337146139e+03 1.298467003215e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.799660 -18.797836 -18.783406 -14.213394 -14.165012 -9.992821 -9.986538 -9.978999 -9.972102 -9.959499 -9.945721 -9.938029 -9.937264 -9.928914 -9.918722 -9.901824 -1.107657 -1.042357 -0.950708 -0.860070 -0.807640 -0.785267 -0.748918 -0.711216 -0.698714 -0.670827 -0.625093 -0.606008 -0.568190 -0.553120 -0.520354 -0.500584 -0.489813 -0.471621 -0.462465 -0.448479 -0.447675 -0.441627 -0.432292 -0.409616 -0.407626 -0.397249 -0.390805 -0.380634 -0.360224 -0.342776 -0.341154 -0.322662 -0.318104 -0.313310 -0.270980 -0.263448 -0.258221 -0.252101 -0.237633 -0.232967 -0.218895 -0.152607 -0.100175 -0.083543 -0.047988 0.006503 0.046355 0.068435 0.080047 0.086483 0.089505 0.093755 0.102484 0.123609 0.126050 0.131413 0.135715 0.144251 0.152811 0.160473 0.167200 0.172463 0.175256 0.182391 0.186953 0.211796 0.218790 0.222205 0.228087 0.229045 0.252181 0.255657 0.260562 0.267911 0.285490 0.291278 0.297984 0.302053 0.304211 0.316074 0.330160 0.335458 0.345249 0.349257 0.358276 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79966 -18.79784 -18.78341 -14.21339 -14.16501 -9.99282 -9.98654 -9.97900 -9.97210 -9.95950 -9.94572 -9.93803 -9.93726 -9.92891 -9.91872 -9.90182 -1.10766 -1.04236 -0.95071 -0.86007 -0.80764 -0.78527 -0.74892 -0.71122 -0.69871 -0.67083 -0.62509 -0.60601 -0.56819 -0.55312 -0.52035 -0.50058 -0.48981 -0.47162 -0.46246 -0.44848 -0.44767 -0.44163 -0.43229 -0.40962 -0.40763 -0.39725 -0.39081 -0.38063 -0.36022 -0.34278 -0.34115 -0.32266 -0.31810 -0.31331 -0.27098 -0.26345 -0.25822 -0.25210 -0.23763 -0.23297 -0.21890 -0.15261 -0.10017 -0.08354 -0.04799 0.00650 0.04636 0.06843 0.08005 0.08648 0.08950 0.09376 0.10248 0.12361 0.12605 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 1.13275 0.85891 0.98307 0.96608 1.36608 0.81811 1.09803 0.47296 0.19249 0.40584 1.13276 0.85884 0.98951 0.93503 0.94211 1.28686 1.05792 0.22523 0.41180 0.37974 1.13274 0.85885 0.98860 0.93267 1.02181 1.21988 1.05041 0.25220 0.37907 0.38356 1.15944 0.83071 0.86712 0.67590 1.03231 0.95649 1.00713 0.12627 0.03183 0.35011 1.15965 0.83049 0.89120 0.65056 0.94197 0.99431 0.97412 0.04194 0.17916 0.31275 1.17433 0.81379 0.75360 0.44838 0.92790 0.89593 0.78664 -0.08285 -0.18896 0.20912 1.17432 0.81383 0.75737 0.40356 0.83769 0.90940 0.84247 -0.02821 -0.12063 0.21278 1.17446 0.81389 0.76118 0.41088 0.92331 0.91334 0.72588 -0.17995 -0.27725 0.19911 1.17435 0.81388 0.74882 0.61378 0.89208 0.97532 0.75545 0.11903 0.23481 0.23157 1.17425 0.81422 0.72159 0.68971 0.86680 0.92810 0.88351 0.11532 0.22490 0.12416 1.17432 0.81394 0.75726 0.38014 0.94432 0.77863 0.86192 -0.12917 -0.04369 0.22595 1.17435 0.81402 0.75316 0.55672 0.90744 0.96606 0.75080 0.06706 0.16677 0.21854 1.17439 0.81400 0.75309 0.57567 0.93919 0.92198 0.74865 0.16260 0.04450 0.23636 1.17435 0.81400 0.75501 0.57439 0.95998 0.92765 0.74250 0.09428 0.01386 0.21310 1.17432 0.81414 0.76254 0.48222 0.86760 0.92268 0.82090 0.11218 0.09106 0.20900 1.17427 0.81439 0.72667 0.68381 0.90867 0.92561 0.86404 0.20737 0.22820 0.13980 0.50605 0.17857 0.51187 0.27394 0.51355 0.25917 0.50555 0.19535 0.51423 0.23590 0.50167 0.20985 0.50646 0.20440 0.50984 0.25981 0.51060 0.26261 0.51115 0.26756 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 O O O N N C C C C C C C C C C C H H H H H H H H H H -0.294321 -0.219797 -0.219799 -0.037327 0.023853 0.262122 0.197431 0.535155 -0.559095 -0.542567 0.236395 -0.374922 -0.370441 -0.269105 -0.256649 -0.672819 0.315379 0.214196 0.227283 0.299106 0.249872 0.288473 0.289144 0.230358 0.226784 0.221289 0.00000 -1.11551123e+00 8.85933166e-01 2.79026075e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8353 2.2518 0.0709 3.6215 -77.6094 -115.2373 -93.6907 3.6829 1.2603 -1.4438 17.9031 -19.7249 1.8218 3.6829 1.2603 -1.4438 4.6345 31.8300 -1.2051 -48.1138 26.2713 -0.1929 9.4676 -1.5692 -0.7393 -1.2431 -2723.4922 -2138.7856 -175.1735 117.9684 53.0589 27.0724 -51.5788 25.2716 -29.5130 -860.2530 -539.3165 -328.3555 -11.4918 9.6881 6.9378 0 -759.2789171 6.317E-9 3.622E-5 13.3105126,-14.6649539,1.3544413,2.7381182,0.9370215,-1.0734145 C01 [X(C11H10N2O3)] -1.1155112 0.8859332 0.0279026 @ -0.000006107 -0.000050183 0.000007544 0.000006561 -0.000037152 0.000010180 0.000003227 -0.000027176 -0.000000760 0.000158846 0.000013550 -0.000012621 -0.000028782 0.000032033 -0.000028211 -0.000001724 -0.000049351 0.000009632 -0.000122747 -0.000034636 -0.000009704 0.000024370 0.000041030 -0.000035025 0.000000332 0.000017394 -0.000000760 0.000008508 0.000000699 0.000049547 0.000047167 0.000103178 0.000016182 0.000039062 0.000015883 0.000004717 -0.000024103 -0.000039191 0.000005763 -0.000020525 -0.000087485 -0.000010099 -0.000082117 0.000101153 0.000008571 -0.000003291 0.000005417 -0.000009996 -0.000010365 -0.000002089 0.000006451 0.000006897 0.000008528 -0.000008392 -0.000008905 0.000002579 -0.000011555 -0.000000508 -0.000002527 0.000001075 0.000009413 -0.000001015 0.000008404 -0.000000670 -0.000005097 0.000000631 0.000011790 -0.000009861 0.000001485 -0.000008484 0.000012181 -0.000004216 0.000010758 0.000002201 0.000002636 -0.000008604 -0.000010063 -0.000001478 208.12929999999994 AuxInfo=1/0/N:16,10,13,12,14,15,9,8,6,7,11,4,5,1,2,3/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:26O1O1O1NNC3C3C3C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;s1;s2s3;;s4s6;;s6s8;s8;s5s6;s7;s8s12;s11;s4s14;s10;s9;s10;s10;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000198626 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.12929999999994 0 1 AuxInfo=1/0/N:16,10,13,12,14,15,9,8,6,7,11,4,5,1,2,3/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:26O1O1O1NNC3C3C3C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;s1;s2s3;;s4s6;;s6s8;s8;s5s6;s7;s8s12;s11;s4s14;s10;s9;s10;s10;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21965.inp" -scrdir="/scratch/" chk=000198626-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 000198626 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000175 0.000039 0.014861 0.004763 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.044015e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1041.7562434880 180 424 180 57 57 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 26 26 26 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 0 208.12929999999994 AuxInfo=1/0/N:16,10,13,12,14,15,9,8,6,7,11,4,5,1,2,3/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:26O1O1O1NNC3C3C3C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;s1;s2s3;;s4s6;;s6s8;s8;s5s6;s7;s8s12;s11;s4s14;s10;s9;s10;s10;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.259227 0.000000 6.446486 2.276068 0.000000 1.324601 4.976154 5.137207 0.000000 5.629951 1.297966 1.297141 4.306224 0.000000 3.708887 3.722237 2.925687 2.504186 2.579260 0.000000 2.387572 4.835836 4.360930 1.430494 3.855139 1.446186 0.000000 5.025907 5.815517 4.172143 4.256801 4.528831 2.481773 2.827111 0.000000 4.837732 4.416394 2.832273 3.778070 3.126416 1.433710 2.450458 1.404020 0.000000 6.505193 6.800722 4.829560 5.775685 5.506546 3.873749 4.346359 1.519662 2.542253 0.000000 4.165581 2.372468 2.393418 2.840998 1.470398 1.448179 2.467317 3.844005 2.572619 5.114709 0.000000 2.746852 6.155671 5.344426 2.433141 5.074859 2.502704 1.419284 2.458112 2.835461 3.841186 3.788977 0.000000 4.141461 6.554530 5.262591 3.714898 5.335567 2.865871 2.430578 1.431859 2.448168 2.554549 4.310273 1.394614 0.000000 3.625821 2.691394 3.625787 2.417717 2.437285 2.471831 2.807517 4.949570 3.825905 6.335386 1.406124 4.225233 5.097639 0.000000 2.345840 4.087760 4.829599 1.379920 3.745870 2.858389 2.429345 5.109501 4.288134 6.604405 2.444879 3.699893 4.858033 1.397675 0.000000 7.144240 7.553242 5.584444 6.492103 6.287377 4.722861 5.113791 2.548736 3.490058 1.553662 5.925071 4.525692 3.276196 7.110274 7.344963 0.000000 5.811779 4.087591 2.097938 4.664918 2.811780 2.171483 3.437538 2.165052 1.090162 2.749316 2.814078 3.925619 3.439689 4.204211 4.946588 3.644513 0.000000 6.817783 7.643453 5.720063 6.232891 6.354166 4.574254 4.836665 2.160676 3.348364 1.107343 5.875574 4.103202 2.749020 7.027838 7.172642 2.180188 3.650912 0.000000 7.139746 6.467061 4.333862 6.264109 5.210410 4.074944 4.849446 2.162291 2.648739 1.104989 5.106952 4.607003 3.446156 6.433022 6.913643 2.182115 2.415416 1.778554 0.000000 2.348780 6.993053 6.372069 2.603131 5.995598 3.472830 2.158265 3.465247 3.927466 4.739629 4.625565 1.092680 2.187026 4.800755 3.980405 5.317094 5.017556 4.855114 5.585194 0.000000 4.782777 7.643242 6.269433 4.591236 6.413383 3.961947 3.426031 2.189356 3.437220 2.750942 5.406223 2.159526 1.096133 6.161321 5.822583 3.256356 4.341263 2.592723 3.785441 2.528202 0.000000 4.500153 2.295411 3.897761 3.399277 2.603228 3.457626 3.899274 5.934760 4.722357 7.261474 2.158846 5.316670 6.170298 1.091790 2.156627 8.023820 4.927396 7.989245 7.258018 5.868023 7.241363 0.000000 2.512979 4.756251 5.799499 2.088490 4.638303 3.946579 3.386365 6.147332 5.373962 7.653872 3.454305 4.521487 5.776972 2.201416 1.089984 8.367415 6.032864 8.186738 7.992747 4.591515 6.678607 2.546505 0.000000 7.159453 7.002223 5.070990 6.400093 5.791786 4.521769 5.078848 2.823534 3.366578 2.203380 5.557219 4.741353 3.691708 6.752500 7.105933 1.104486 3.368313 3.104347 2.538912 5.596112 3.914650 7.591743 8.128184 0.000000 8.216929 8.383357 6.298283 7.571325 7.130168 5.732565 6.178563 3.503648 4.423808 2.199419 6.894263 5.558103 4.250172 8.128433 8.414329 1.104678 4.417233 2.508549 2.519918 6.319143 4.083969 9.015165 9.447146 1.789730 0.000000 6.820572 8.096818 6.296458 6.353903 6.834742 4.966989 5.052462 2.815942 3.935634 2.209306 6.262642 4.237098 3.037065 7.310563 7.344192 1.105233 4.340294 2.551089 3.109548 4.849330 2.763100 8.283647 8.304036 1.785891 1.788213 0.000000 C11H10N2O3 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 0 208.12929999999994 AuxInfo=1/0/N:16,10,13,12,14,15,9,8,6,7,11,4,5,1,2,3/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:26O1O1O1NNC3C3C3C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;s1;s2s3;;s4s6;;s6s8;s8;s5s6;s7;s8s12;s11;s4s14;s10;s9;s10;s10;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6542166 0.4505711 0.2738809 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= 6786 NPrTT= 35346 LenC2= 6183 LenP2D= 21016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.32D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -758.825278709097 -758.772590536821 0.052688172276 -756.771026935820 2.001563601001 -758.553927669429 -1.782900733609 -759.209364207611 -0.655436538182 -759.251051506212 -0.041687298601 -759.247019369497 0.004032136716 -759.253122459570 -0.006103090073 -759.278733859631 -0.025611400061 -759.278906927086 -0.000173067456 -759.278930852624 -0.000023925538 -759.278944124116 -0.000013271491 -759.278950497133 -0.000006373017 -759.278893756891 0.000056740241 -759.278836075668 0.000057681224 -759.278890485688 -0.000054410020 -759.278895874680 -0.000005388992 -759.278895808319 0.000000066361 -759.278895897813 -0.000000089494 -759.278895913271 -0.000000015458 -759.278895913748 -0.000000000477 -759.278895913793 -0.000000000045 -759.278895913812 -0.000000000019 -759.278895914 23 7.558350558911e+02 -3.855337393623e+03 1.298467198330e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 402653184 MDV= 269844732 LenX= 269844732 LenY= 269811891 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662812. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.66D-15 1.23D-09 XBig12= 2.15D+03 4.35D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.66D-15 1.23D-09 XBig12= 1.53D+03 9.44D+00. 78 vectors produced by pass 2 Test12= 8.66D-15 1.23D-09 XBig12= 5.99D+00 2.27D-01. 78 vectors produced by pass 3 Test12= 8.66D-15 1.23D-09 XBig12= 4.16D-03 7.38D-03. 66 vectors produced by pass 4 Test12= 8.66D-15 1.23D-09 XBig12= 7.11D-07 8.55D-05. 16 vectors produced by pass 5 Test12= 8.66D-15 1.23D-09 XBig12= 7.76D-11 1.63D-06. 2 vectors produced by pass 6 Test12= 8.66D-15 1.23D-09 XBig12= 9.98D-15 8.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 396 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.370 -1.397 206.603 8.128 2.453 67.119 488.963 -10.999 772.556 32.297 17.773 103.240 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1385.500S Fri Nov 3 11:08:55 2017 -18.79966 -18.79783 -18.78340 -14.21339 -14.16501 -9.99282 -9.98654 -9.97900 -9.97210 -9.95950 -9.94571 -9.93803 -9.93726 -9.92891 -9.91872 -9.90183 -1.10766 -1.04236 -0.95071 -0.86007 -0.80764 -0.78526 -0.74892 -0.71121 -0.69871 -0.67083 -0.62509 -0.60601 -0.56819 -0.55312 -0.52035 -0.50058 -0.48981 -0.47162 -0.46246 -0.44848 -0.44767 -0.44162 -0.43229 -0.40962 -0.40763 -0.39725 -0.39081 -0.38063 -0.36022 -0.34277 -0.34115 -0.32266 -0.31810 -0.31331 -0.27098 -0.26344 -0.25822 -0.25210 -0.23763 -0.23296 -0.21889 -0.15260 -0.10017 -0.08354 -0.04799 0.00650 0.04635 0.06845 0.08005 0.08648 0.08951 0.09375 0.10249 0.12360 0.12605 0.13142 0.13572 0.14426 0.15281 0.16048 0.16720 0.17247 0.17526 0.18240 0.18695 0.21181 0.21880 0.22221 0.22811 0.22906 0.25218 0.25566 0.26058 0.26792 0.28553 0.29130 0.29799 0.30206 0.30420 0.31608 0.33016 0.33546 0.34525 0.34926 0.35829 0.36044 0.37224 0.37563 0.38646 0.39595 0.40098 0.41573 0.42228 0.44516 0.46257 0.47207 0.49302 0.49726 0.51207 0.52951 0.53563 0.55565 0.55912 0.57642 0.59232 0.59891 0.61915 0.62743 0.63795 0.64492 0.67363 0.68155 0.71060 0.72608 0.73895 0.74789 0.78757 0.80323 0.84065 0.85738 0.88804 0.89237 0.90032 0.92442 0.94109 0.94988 0.96898 0.98487 1.00144 1.03917 1.06899 1.07341 1.08575 1.11027 1.12278 1.13970 1.17576 1.18565 1.19887 1.29875 1.34856 1.36618 1.38136 1.40763 1.45935 1.55471 1.63873 1.75804 22.24745 22.44779 22.51987 22.53968 22.58379 22.59317 22.64026 22.64799 22.69443 22.70812 22.76465 31.34350 31.39948 41.45032 41.50215 41.55622 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 O O O N N C C C C C C C C C C C H H H H H H H H H H -0.294323 -0.219794 -0.219801 -0.037426 0.023828 0.261977 0.197596 0.535224 -0.559226 -0.542535 0.236459 -0.374920 -0.370409 -0.269127 -0.256574 -0.672861 0.315398 0.214189 0.227268 0.299109 0.249874 0.288473 0.289148 0.230367 0.226788 0.221297 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 O O O N N C C C C C C C C C C C -0.294323 -0.219794 -0.219801 -0.037426 0.023828 0.261977 0.197596 0.535224 -0.243828 -0.101078 0.236459 -0.075811 -0.120535 0.019346 0.032574 0.005592 0.00000 -1.17084294e+00 8.11473870e-01 -2.59233503e-02 2.18369560e+02 -1.39712426e+00 2.06602750e+02 8.12787850e+00 2.45335069e+00 6.71194225e+01 -8.3904 -6.3978 -2.9363 -0.0003 -0.0003 0.0003 30.4911 35.0678 69.5367 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.4397 35.0664 69.5346 98.2162 141.3650 170.8522 199.8266 226.6200 285.0903 314.1772 320.1931 347.1205 371.2921 398.2956 424.4023 470.8829 520.7749 534.2824 594.6203 604.9824 636.3969 646.2032 681.8836 703.5191 724.5532 760.2625 769.6360 790.9288 835.6259 854.1784 869.2768 939.0285 966.9122 968.0621 995.0313 997.4849 1050.6257 1055.4966 1072.1380 1126.7647 1156.4640 1177.4280 1190.5442 1227.0709 1238.7575 1243.1289 1270.5956 1304.0508 1309.7277 1336.5334 1364.0495 1390.1617 1398.6795 1419.9832 1456.2162 1472.6992 1475.6112 1489.3645 1516.2320 1544.4436 1591.9979 1618.9077 2984.1414 2991.2008 3048.4742 3084.0381 3089.3560 3137.0170 3182.9669 3191.7917 3198.8171 3219.0057 2.7218 10.7908 4.2522 7.6847 4.1653 2.3120 4.1986 1.5232 4.4811 6.6527 6.2379 5.3541 4.1548 6.5862 3.5494 4.4715 4.5118 5.4810 5.4222 6.0189 8.8969 3.4173 4.6249 4.8017 6.8979 4.7351 7.1794 1.2330 1.4590 1.4922 4.1112 1.3950 1.3367 2.8416 2.3878 1.3536 2.9934 2.0633 1.5711 1.6144 2.0240 1.5881 5.0306 2.2228 1.9641 1.9545 2.1612 2.4160 1.4753 6.2922 3.5732 1.1988 4.8743 2.8374 2.8890 1.0559 1.0770 1.1009 5.4273 6.5935 7.3245 6.7944 1.0348 1.0616 1.1003 1.1002 1.1013 1.0907 1.0944 1.0901 1.0917 1.0967 0.0015 0.0078 0.0121 0.0437 0.0490 0.0398 0.0988 0.0461 0.2146 0.3869 0.3768 0.3801 0.3375 0.6156 0.3767 0.5842 0.7209 0.9218 1.1295 1.2979 2.1230 0.8408 1.2670 1.4002 2.1336 1.6125 2.5056 0.4544 0.6003 0.6415 1.8303 0.7248 0.7363 1.5690 1.3929 0.7935 1.9468 1.3543 1.0640 1.2076 1.5949 1.2971 4.2011 1.9719 1.7758 1.7796 2.0557 2.4207 1.4911 6.6224 3.9171 1.3650 5.6182 3.3709 3.6096 1.3493 1.3816 1.4388 7.3514 9.2663 10.9373 10.4917 5.4294 5.5961 6.0244 6.1656 6.1929 6.3239 6.5327 6.5429 6.5819 6.6956 0.0548 0.1949 2.1542 6.3247 2.7901 1.3964 0.2017 1.5260 5.4065 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