Gaussian 09 GINC-KIMIK2033 CBGUSER 000290215 EM64L-G09RevD.01 9-Apr-2018 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 214.17689999999988 0 1 AuxInfo=1/0/N:14,10,15,12,9,7,13,6,8,11,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:28SOO1O1NC3C3C3C3CC3CC3CCHHHHHHHHHHHHH/rB:;;;;;s6;s1s5s6;s1s7;s7;s2s3s6;s2;s4s5;s12;s13;s9;s10;s10;s10;s5;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17182.inp" -scrdir="/scratch/" chk=000290215.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 000290215 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 9 10 10 10 12 12 12 13 14 14 14 15 15 15 8 9 11 12 11 13 8 13 20 7 8 11 9 10 16 17 18 19 14 21 22 15 23 24 25 26 27 28 1.7512 1.7419 1.4009 1.4594 1.2105 1.221 1.3909 1.4219 1.0321 1.4622 1.383 1.4512 1.3619 1.4821 1.0745 1.1051 1.1019 1.0967 1.515 1.1061 1.1038 1.491 1.0965 1.1012 1.0959 1.1005 1.1049 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 11 8 8 13 7 7 8 6 6 9 1 1 5 1 1 7 7 7 7 17 17 18 2 2 3 2 2 2 14 14 21 4 4 5 12 12 12 23 23 24 13 13 13 26 26 27 1 2 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 9 12 13 20 20 8 11 11 9 10 10 5 6 6 7 16 16 17 18 19 18 19 19 3 6 6 14 21 22 21 22 22 5 15 15 23 24 25 24 25 25 26 27 28 27 28 28 91.3336 117.6449 118.6381 118.0763 123.2856 111.274 122.3162 126.4087 113.1033 122.0188 124.8721 118.1463 112.0832 129.7705 112.205 120.3273 127.4676 111.8872 110.8172 112.7054 105.5974 107.7685 107.7146 119.1395 110.2624 130.5921 109.537 108.6099 101.4009 112.4527 113.3991 110.786 117.8494 126.3912 115.7594 111.797 110.8868 111.5592 106.9561 108.035 107.38 112.5358 110.2163 112.48 106.8401 107.626 106.8192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 12 12 11 11 11 13 13 20 20 8 8 20 20 8 8 11 11 7 7 11 11 7 7 8 8 6 6 10 10 6 6 6 9 9 9 2 2 2 21 21 21 22 22 22 4 4 4 5 5 5 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 8 8 9 9 11 11 12 12 12 8 8 8 8 13 13 13 13 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 5 6 7 16 3 6 14 21 22 1 6 1 6 4 15 4 15 9 10 9 10 1 5 1 5 2 3 2 3 1 16 1 16 17 18 19 17 18 19 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 -179.8155 0.185 0.0108 179.9012 -2.9371 177.8615 -81.5819 41.5862 158.3232 -0.1385 179.8609 179.7811 -0.2195 0.0655 -179.9293 -179.8496 0.1556 0.3347 -178.8293 -179.3083 1.5277 -0.3202 179.6803 179.3048 -0.6946 179.4933 0.4119 -0.0933 -179.1747 -0.1948 179.9245 178.9413 -0.9395 -38.4728 79.0915 -160.1141 142.4644 -99.9713 20.8231 -50.8599 68.4013 -171.9594 -171.7258 -52.4646 67.1747 61.6035 -179.1353 -59.496 119.3906 0.2439 -118.8399 -60.615 -179.7618 61.1544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 168 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 28 28 28 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= 7260 NPrTT= 36399 LenC2= 6632 LenP2D= 21575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.31D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00437 0.00855 0.00897 0.01354 0.01397 0.01479 0.01581 0.01627 0.01679 0.01753 0.01802 0.01934 0.02208 0.03554 0.04346 0.05041 0.05482 0.05632 0.05776 0.06253 0.07298 0.07321 0.07403 0.07571 0.11676 0.13726 0.14777 0.15235 0.15999 0.16000 0.16001 0.16007 0.16018 0.16024 0.16058 0.16127 0.16364 0.21719 0.22520 0.23847 0.24007 0.24340 0.24928 0.25001 0.25133 0.26008 0.27092 0.28529 0.29458 0.30854 0.32678 0.33022 0.33072 0.33152 0.33270 0.33449 0.33491 0.33629 0.33647 0.34033 0.34063 0.34169 0.34387 0.36367 0.36593 0.36944 0.39005 0.40595 0.42315 0.42410 0.43953 0.45486 0.51067 0.58803 0.79617 0.86100 0.96654 RFO step: Lambda=-2.65503376D-07. 1 2 0.00093885 0.00000077 0.00000072 0.00000005 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 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 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 3.39730 3.41872 2.71007 2.82405 2.37348 2.39116 2.62848 2.64585 1.95652 2.76990 2.67248 2.77305 2.60516 2.85648 2.05745 2.08593 2.08629 2.08538 2.89294 2.08472 2.08376 2.87709 2.08624 2.08355 2.08983 2.08919 2.07733 2.08923 1.55427 2.02543 2.20853 1.96354 2.11111 1.96756 2.13179 2.18383 1.95513 2.18296 2.14509 2.12822 1.96047 2.19450 1.98734 2.06301 2.23284 1.94217 1.94268 1.92607 1.85206 1.89987 1.89884 2.10129 1.96538 2.21650 1.93698 1.88578 1.81279 1.94346 1.95910 1.92029 2.12665 2.16320 1.99334 1.94141 1.93115 1.91385 1.90092 1.88835 1.88682 1.93980 1.89963 1.93802 1.90069 1.88477 1.90023 3.14148 -0.00001 -0.00036 -3.14081 -0.02407 3.12358 -1.50219 0.63321 2.67231 -0.00502 3.13645 3.13863 -0.00309 0.00321 -3.13671 -3.14060 0.00267 -0.00063 3.14063 -3.14139 -0.00014 0.00035 -3.14113 3.14109 -0.00039 3.14016 0.00511 -0.00050 -3.13555 0.00063 3.14094 -3.14064 -0.00032 -1.02295 1.03899 -3.13406 2.11826 -2.10298 0.00716 -0.98791 1.12747 -3.07597 -3.08944 -0.97406 1.10569 1.03201 -3.13580 -1.05605 2.10231 0.00913 -2.08238 -1.04100 -3.13417 1.05750 0.00002 0.00000 0.00000 0.00003 0.00003 -0.00006 -0.00005 -0.00001 0.00000 -0.00016 -0.00007 -0.00013 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00004 0.00009 -0.00009 0.00005 0.00004 0.00004 -0.00002 -0.00002 0.00000 -0.00006 0.00006 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00017 -0.00010 -0.00006 0.00004 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00003 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00004 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00022 0.00027 -0.00028 -0.00013 0.00010 -0.00009 0.00007 0.00008 0.00007 0.00002 -0.00004 -0.00001 -0.00007 0.00011 0.00004 0.00014 0.00008 -0.00001 0.00003 -0.00006 -0.00002 -0.00020 -0.00015 -0.00015 -0.00010 0.00014 -0.00007 0.00008 -0.00012 0.00021 0.00005 0.00018 0.00001 -0.00037 -0.00037 -0.00037 -0.00034 -0.00033 -0.00033 0.00009 0.00012 0.00014 0.00009 0.00013 0.00014 0.00009 0.00012 0.00013 0.00002 0.00001 0.00000 0.00008 0.00007 0.00007 0.00015 0.00005 0.00002 0.00013 0.00006 -0.00005 -0.00013 -0.00003 0.00003 -0.00049 -0.00012 -0.00035 0.00002 0.00006 -0.00005 0.00005 -0.00001 -0.00005 -0.00007 -0.00002 0.00002 0.00012 -0.00002 -0.00012 0.00006 -0.00002 -0.00005 -0.00001 -0.00009 0.00028 -0.00021 0.00016 0.00006 0.00016 -0.00013 -0.00003 0.00002 -0.00022 0.00020 -0.00003 -0.00007 0.00010 -0.00002 -0.00001 0.00003 -0.00010 0.00003 -0.00011 0.00004 0.00010 0.00007 0.00053 -0.00022 -0.00031 0.00021 0.00004 -0.00013 0.00004 -0.00017 0.00001 -0.00005 -0.00003 0.00008 -0.00019 0.00013 -0.00020 0.00020 -0.00016 0.00022 -0.00002 -0.00020 -0.00010 0.00016 0.00004 0.00013 0.00005 0.00007 0.00041 0.00008 0.00017 -0.00021 0.00009 0.00030 0.00026 -0.00030 -0.00032 -0.00032 -0.00034 0.00012 0.00000 0.00014 0.00001 0.00081 0.00037 0.00054 0.00011 -0.00050 -0.00048 -0.00023 -0.00021 0.00027 -0.00014 -0.00002 -0.00043 -0.00076 -0.00039 -0.00033 0.00003 -0.00125 -0.00125 -0.00122 -0.00172 -0.00172 -0.00170 0.00133 0.00154 0.00177 0.00111 0.00133 0.00156 0.00119 0.00141 0.00164 0.00080 0.00074 0.00076 0.00093 0.00087 0.00090 0.00016 0.00002 0.00001 0.00013 0.00007 -0.00006 -0.00014 -0.00002 0.00004 -0.00049 -0.00011 -0.00035 0.00002 0.00006 -0.00005 0.00005 -0.00001 -0.00005 -0.00007 -0.00002 0.00002 0.00013 -0.00003 -0.00013 0.00006 -0.00002 -0.00006 -0.00002 -0.00007 0.00025 -0.00018 0.00016 0.00002 0.00017 -0.00014 -0.00003 0.00003 -0.00020 0.00018 -0.00003 -0.00010 0.00013 -0.00003 0.00000 0.00002 -0.00011 0.00003 -0.00013 0.00005 0.00011 0.00007 0.00050 -0.00017 -0.00032 0.00022 0.00002 -0.00014 0.00006 -0.00017 0.00001 -0.00004 -0.00004 0.00008 -0.00020 0.00015 -0.00024 0.00022 -0.00017 0.00024 -0.00004 -0.00020 -0.00012 0.00018 0.00004 0.00014 0.00027 0.00033 0.00013 -0.00005 0.00026 -0.00030 0.00016 0.00038 0.00033 -0.00029 -0.00037 -0.00033 -0.00041 0.00023 0.00004 0.00028 0.00009 0.00080 0.00040 0.00049 0.00009 -0.00070 -0.00063 -0.00038 -0.00031 0.00041 -0.00020 0.00006 -0.00056 -0.00054 -0.00034 -0.00016 0.00004 -0.00162 -0.00161 -0.00159 -0.00206 -0.00205 -0.00203 0.00142 0.00167 0.00191 0.00121 0.00145 0.00169 0.00128 0.00153 0.00177 0.00081 0.00074 0.00077 0.00101 0.00094 0.00096 3.39746 3.41874 2.71008 2.82418 2.37355 2.39110 2.62835 2.64583 1.95656 2.76940 2.67237 2.77270 2.60517 2.85653 2.05739 2.08598 2.08627 2.08533 2.89288 2.08470 2.08378 2.87722 2.08621 2.08342 2.08988 2.08917 2.07727 2.08921 1.55420 2.02568 2.20834 1.96370 2.11114 1.96773 2.13165 2.18381 1.95516 2.18276 2.14527 2.12819 1.96037 2.19462 1.98731 2.06302 2.23286 1.94206 1.94271 1.92594 1.85212 1.89997 1.89891 2.10179 1.96520 2.21618 1.93720 1.88580 1.81265 1.94351 1.95892 1.92030 2.12660 2.16317 1.99342 1.94121 1.93130 1.91361 1.90114 1.88818 1.88706 1.93976 1.89944 1.93790 1.90086 1.88482 1.90037 -3.14144 0.00033 -0.00023 -3.14086 -0.02381 3.12328 -1.50203 0.63359 2.67264 -0.00531 3.13608 3.13829 -0.00350 0.00344 -3.13667 -3.14032 0.00276 0.00017 3.14103 -3.14091 -0.00005 -0.00035 3.14143 3.14071 -0.00070 3.14057 0.00491 -0.00044 -3.13611 0.00008 3.14060 -3.14079 -0.00028 -1.02458 1.03737 -3.13565 2.11621 -2.10503 0.00513 -0.98649 1.12914 -3.07406 -3.08823 -0.97261 1.10738 1.03329 -3.13427 -1.05428 2.10312 0.00987 -2.08162 -1.03999 -3.13323 1.05846 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000034 0.004496 0.000939 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.532763e-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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 9 10 10 10 12 12 12 13 14 14 14 15 15 15 8 9 11 12 11 13 8 13 20 7 8 11 9 10 16 17 18 19 14 21 22 15 23 24 25 26 27 28 1.7978 1.8091 1.4341 1.4944 1.256 1.2653 1.3909 1.4001 1.0353 1.4658 1.4142 1.4674 1.3786 1.5116 1.0888 1.1038 1.104 1.1035 1.5309 1.1032 1.1027 1.5225 1.104 1.1026 1.1059 1.1056 1.0993 1.1056 -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 = -0.0002|-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 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 8 11 8 8 13 7 7 8 6 6 9 1 1 5 1 1 7 7 7 7 17 17 18 2 2 3 2 2 2 14 14 21 4 4 5 12 12 12 23 23 24 13 13 13 26 26 27 1 2 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 9 12 13 20 20 8 11 11 9 10 10 5 6 6 7 16 16 17 18 19 18 19 19 3 6 6 14 21 22 21 22 22 5 15 15 23 24 25 24 25 25 26 27 28 27 28 28 89.0534 116.0485 126.5394 112.5027 120.9578 112.7331 122.1425 125.1243 112.0209 125.0745 122.9046 121.9381 112.3266 125.7353 113.8659 118.202 127.9321 111.2783 111.3076 110.3556 106.1155 108.8544 108.7955 120.3951 112.6078 126.9961 110.981 108.0472 103.8653 111.3519 112.2479 110.0245 121.8479 123.9423 114.2097 111.2348 110.6467 109.6555 108.9147 108.1947 108.1071 111.1425 108.841 111.0403 108.9013 107.9896 108.8752 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 9 9 8 8 12 12 11 11 11 13 13 20 20 8 8 20 20 8 8 11 11 7 7 11 11 7 7 8 8 6 6 10 10 6 6 6 9 9 9 2 2 2 21 21 21 22 22 22 4 4 4 5 5 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 8 8 9 9 11 11 12 12 12 8 8 8 8 13 13 13 13 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 5 6 7 16 3 6 14 21 22 1 6 1 6 4 15 4 15 9 10 9 10 1 5 1 5 2 3 2 3 1 16 1 16 17 18 19 17 18 19 23 24 25 23 24 25 23 24 25 26 27 28 26 27 -180.0067 -0.0005 -0.0208 -179.9554 -1.3792 178.968 -86.0691 36.2801 153.112 -0.2877 179.7052 179.8301 -0.177 0.1838 -179.7204 -179.9431 0.1528 -0.036 179.9446 -179.9887 -0.008 0.0202 180.0267 179.9711 -0.0223 179.9178 0.2928 -0.0287 -179.6538 0.0358 179.9627 -179.9453 -0.0184 -58.611 59.5295 -179.5682 121.3676 -120.4919 0.4104 -56.6029 64.5993 -176.24 -177.0117 -55.8095 63.3512 59.1297 -179.6681 -60.5075 120.4532 0.5232 -119.3116 -59.6449 -179.5749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.17689999999988 AuxInfo=1/0/N:14,10,15,12,9,7,13,6,8,11,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:28SOO1O1NC3C3C3C3CC3CC3CCHHHHHHHHHHHHH/rB:;;;;;s6;s1s5s6;s1s7;s7;s2s3s6;s2;s4s5;s12;s13;s9;s10;s10;s10;s5;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.498927 0.000000 5.017902 2.253718 0.000000 2.338561 4.925430 6.302341 0.000000 2.701798 2.683678 4.345399 2.265984 0.000000 2.607765 2.340266 2.420174 4.036547 2.511663 0.000000 2.585003 3.726915 3.037047 4.655606 3.710960 1.462174 0.000000 1.751239 2.764575 3.673030 2.662665 1.390949 1.382958 2.349020 0.000000 1.741923 4.684043 4.365891 4.068622 3.847184 2.357022 1.361918 2.498624 0.000000 4.027929 4.405834 2.896694 6.137197 5.047217 2.575388 1.482118 3.746922 2.521837 0.000000 4.026604 1.400927 1.210452 5.118498 3.135720 1.451229 2.552013 2.530039 3.719148 3.024135 0.000000 5.957749 1.459367 2.678520 6.255182 3.989200 3.701623 4.984128 4.221887 6.058054 5.385804 2.447360 0.000000 2.913619 4.064200 5.754984 1.221024 1.421870 3.752959 4.720137 2.419138 4.479984 6.155778 4.544616 5.282390 0.000000 6.590607 2.429750 3.185529 6.911348 4.716908 4.359761 5.533714 4.918070 6.622794 5.811989 3.146961 1.514991 5.957893 0.000000 4.403325 4.667884 6.671669 2.423697 2.467297 4.976830 6.096152 3.749759 5.956745 7.486132 5.485825 5.603378 1.491019 6.236155 0.000000 2.465560 5.734455 5.213907 4.772003 4.862928 3.396232 2.188541 3.546763 1.074488 2.885928 4.698911 7.083998 5.356544 7.612007 6.846935 0.000000 4.684225 4.126123 2.304550 6.621042 5.254986 2.779075 2.153883 4.086167 3.355745 1.105144 2.752588 4.903025 6.480919 5.449266 7.711171 3.822174 0.000000 4.554342 4.620972 2.998799 6.594669 5.436003 3.021857 2.138171 4.201145 3.121410 1.101937 3.272413 5.478747 6.569667 5.611853 7.858312 3.442446 1.757977 0.000000 4.405690 5.436529 3.921102 6.659277 5.850421 3.479300 2.157377 4.493360 2.713539 1.096711 4.068472 6.435228 6.839026 6.902389 8.232530 2.666458 1.778726 1.775522 0.000000 3.651194 2.000190 4.026335 3.212453 1.032111 2.765606 4.159717 2.085983 4.572920 5.329276 2.875715 3.117994 2.167432 3.888024 2.679645 5.630053 5.361127 5.651024 6.237185 0.000000 6.404048 2.093651 2.410690 6.948499 4.711244 3.980745 5.087441 4.732853 6.270756 5.242857 2.599248 1.106070 6.049611 2.190559 6.467010 7.241586 4.558836 5.400806 6.234661 3.930860 0.000000 6.287422 1.996217 3.675850 6.201036 3.991202 4.316311 5.695625 4.544262 6.641939 6.262451 3.259437 1.103769 5.115687 2.200381 5.164983 7.697504 5.797836 6.444784 7.286324 3.004920 1.818846 0.000000 6.338519 2.639956 3.798170 6.428254 4.361266 4.416287 5.639192 4.723750 6.574459 6.113223 3.475628 2.175136 5.462413 1.096515 5.647009 7.573145 5.934779 5.865678 7.208229 3.563988 3.104575 2.579474 0.000000 6.553022 2.765396 2.709795 7.214857 5.084202 4.197992 5.150070 4.993263 6.319855 5.199490 2.970622 2.167364 6.392638 1.101214 6.877069 7.234590 4.851066 4.851246 6.274397 4.409303 2.500199 3.110039 1.766160 0.000000 7.667531 3.390296 4.040653 7.886553 5.686023 5.423219 6.584658 5.976204 7.702011 6.774056 4.152124 2.171741 6.875267 1.095926 6.997906 8.686814 6.324566 6.547420 7.852670 4.789795 2.598401 2.562772 1.774115 1.770513 0.000000 4.945860 4.610886 6.692347 3.151929 2.792876 5.214253 6.414888 4.108296 6.400503 7.740446 5.550201 5.383656 2.166063 5.780404 1.100451 7.326584 7.960740 7.972112 8.571509 2.749233 6.357989 4.935356 5.055183 6.466957 6.476004 0.000000 4.864054 5.752036 7.701072 2.597827 3.402101 5.864199 6.858725 4.555561 6.534316 8.296255 6.502173 6.708270 2.140686 7.314808 1.104902 7.327501 8.596603 8.686722 8.968730 3.754627 7.566139 6.253378 6.681233 7.943494 8.067867 1.770958 0.000000 4.944957 4.603481 6.687617 3.148730 2.795931 5.215813 6.417378 4.109542 6.401366 7.748982 5.548527 5.389502 2.165482 6.209245 1.100581 7.327440 7.828859 8.204367 8.507703 2.756632 6.173864 4.788916 5.753869 6.948299 6.883884 1.776440 1.770822 0.000000 0.6439459 0.4588146 0.2763802 -10.02616 -10.02287 -9.97493 -9.95988 -9.91760 -9.91539 -9.90997 -9.89628 -9.89359 -9.87459 -7.71530 -5.73727 -5.73123 -5.72687 -1.02476 -1.00610 -0.94273 -0.88128 -0.81188 -0.72236 -0.71247 -0.69351 -0.67146 -0.61017 -0.59982 -0.57184 -0.54401 -0.52381 -0.49461 -0.48150 -0.44370 -0.43408 -0.43062 -0.42000 -0.40843 -0.39987 -0.38242 -0.38081 -0.37384 -0.36723 -0.36306 -0.35809 -0.35253 -0.34696 -0.32939 -0.32217 -0.31708 -0.30192 -0.29890 -0.28011 -0.25792 -0.23080 -0.21901 -0.21838 -0.18763 -0.07192 -0.02984 -0.00789 0.02940 0.04780 0.07107 0.07968 0.08759 0.09391 0.10049 0.11094 0.12299 0.12726 0.14264 0.14864 0.15251 0.15985 0.16274 0.16484 0.17158 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55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.11188 -18.79995 -18.76300 -18.75515 -14.05278 -10.02616 -10.02287 -9.97493 -9.95988 -9.91760 -9.91539 -9.90997 -9.89628 -9.89359 -9.87459 -7.71530 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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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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 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 0.74113 1.22721 0.97938 1.00545 1.11422 0.80837 1.79849 1.79133 1.80495 0.20973 0.21152 0.20960 0.71502 0.61373 0.78536 0.43014 0.33564 0.79709 1.13230 0.85940 0.93755 0.89443 1.19246 0.99208 1.26778 0.40891 0.17843 0.48663 1.13242 0.85924 0.96925 0.84455 1.08040 1.29195 1.04752 0.20111 0.42493 0.37983 1.13247 0.85919 0.97332 0.85146 1.30071 1.08640 1.02333 0.43367 0.18794 0.37313 1.15916 0.83107 0.82682 0.74340 0.97248 1.00412 1.14172 0.08328 0.17601 0.44703 1.17416 0.81388 0.73612 0.44733 0.88391 0.90393 0.88748 -0.18399 0.00778 0.22942 1.17437 0.81391 0.75820 0.31307 0.92538 0.88774 0.78522 -0.21406 -0.13569 0.18279 1.17425 0.81391 0.73583 0.67111 0.92314 0.84657 0.84511 0.00993 0.03078 0.26423 1.17424 0.81405 0.73957 0.73998 0.86329 0.96429 0.84949 0.07171 0.25675 0.31714 1.17414 0.81431 0.72289 0.72395 0.87901 0.94260 0.93385 0.15313 0.22224 0.23992 1.17451 0.81371 0.80253 0.18268 0.86995 0.86289 0.76252 0.08423 0.04944 0.15812 1.17442 0.81419 0.75149 0.58820 0.93808 0.71719 0.93135 0.16802 0.06184 0.11333 1.17450 0.81410 0.79679 0.21386 0.86089 0.89346 0.74955 0.03793 0.01463 0.14889 1.17420 0.81438 0.72833 0.66646 0.93550 0.92411 0.87439 0.22212 0.21079 0.12844 1.17414 0.81431 0.72402 0.71905 0.92112 0.90753 0.93314 0.21281 0.19872 0.20396 0.51428 0.19921 0.50403 0.23694 0.50892 0.25658 0.51369 0.26853 0.47019 0.15629 0.50946 0.25317 0.51733 0.27471 0.51159 0.26720 0.50848 0.23267 0.51110 0.26637 0.50572 0.24741 0.50260 0.23197 0.50557 0.24658 1.2236 4.2496 0.4340 4.4435 -99.8738 -83.7445 -95.6294 11.7374 2.9159 2.6138 -6.7913 9.3381 -2.5468 11.7374 2.9159 2.6138 2.8542 34.2935 -15.2115 -29.9349 39.8147 -1.2802 -9.0867 13.4188 -5.4116 0.4375 -2641.5197 -2111.6397 -210.4408 302.7592 -25.2368 123.1217 -41.1738 -59.1628 -75.6112 -810.9438 -456.9588 -426.1838 -17.5839 -21.4854 46.0485 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 0 214.17689999999988 AuxInfo=1/0/N:14,10,15,12,9,7,13,6,8,11,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:28SOO1O1NC3C3C3C3CC3CC3CCHHHHHHHHHHHHH/rB:;;;;;s6;s1s5s6;s1s7;s7;s2s3s6;s2;s4s5;s12;s13;s9;s10;s10;s10;s5;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.620255 0.000000 5.103686 2.335997 0.000000 2.818353 4.967936 6.512618 0.000000 2.795053 2.638607 4.327642 2.330474 0.000000 2.676505 2.414132 2.439075 4.310067 2.496482 0.000000 2.681703 3.796215 3.012491 5.082545 3.735778 1.465767 0.000000 1.797775 2.837343 3.726618 2.896247 1.390934 1.414217 2.398040 0.000000 1.809109 4.760774 4.360210 4.579571 3.899233 2.358872 1.378589 2.529309 0.000000 4.140266 4.535339 2.916784 6.591197 5.108093 2.641919 1.511583 3.841675 2.539578 0.000000 4.104905 1.434107 1.255993 5.273190 3.071699 1.467437 2.567205 2.557618 3.740235 3.115105 0.000000 6.112322 1.494423 2.738292 6.302774 4.009780 3.784315 5.045141 4.331634 6.141015 5.487776 2.484395 0.000000 3.200748 3.914924 5.726902 1.265346 1.400122 3.804137 4.882027 2.492790 4.730669 6.333876 4.471146 5.156566 0.000000 6.792293 2.493033 3.320621 6.975825 4.764131 4.504899 5.667498 5.071783 6.770676 6.001341 3.254540 1.530880 5.846923 0.000000 4.719088 4.312038 6.463957 2.463819 2.454917 4.938209 6.181548 3.797093 6.187471 7.562024 5.250986 5.220462 1.522490 5.844852 0.000000 2.513945 5.827656 5.220365 5.326107 4.931654 3.415324 2.220638 3.586552 1.088753 2.898226 4.739845 7.180184 5.648099 7.776045 7.140301 0.000000 4.747091 4.493684 2.665973 7.037598 5.401105 2.966255 2.171249 4.243333 3.273877 1.103827 3.101327 5.279682 6.677127 5.965950 7.812086 3.671914 0.000000 4.745745 4.506033 2.684477 7.041976 5.407137 2.972516 2.171759 4.247422 3.269575 1.104015 3.113268 5.285833 6.683394 5.532107 7.821051 3.664366 1.764599 0.000000 4.433935 5.596904 4.010145 7.103448 5.895111 3.533670 2.159432 4.549805 2.647212 1.103536 4.192160 6.588601 7.017932 7.078471 8.340093 2.560390 1.795418 1.794911 0.000000 3.695788 1.805903 3.858424 3.257952 1.035345 2.620154 4.043705 2.027058 4.513919 5.239028 2.652312 3.046827 2.126890 3.847710 2.605618 5.590614 5.404686 5.412135 6.153318 0.000000 6.507699 2.114666 2.389930 7.017184 4.704113 3.998908 5.068919 4.796181 6.280543 5.251239 2.581141 1.103186 5.931566 2.188702 6.111656 7.261720 4.845458 5.068149 6.344851 3.821891 0.000000 6.513469 2.058880 3.728761 6.267584 4.109818 4.444056 5.797561 4.723089 6.781216 6.380599 3.312274 1.102677 5.050046 2.199487 4.828400 7.847238 6.135701 6.281235 7.469943 3.088351 1.807208 0.000000 6.652160 2.739614 4.027097 6.514343 4.477029 4.679839 5.917378 4.976060 6.866145 6.454174 3.674691 2.187841 5.384613 1.103991 5.254580 7.887424 6.569358 5.998301 7.499558 3.601330 3.109085 2.556745 0.000000 6.676132 2.793239 2.857157 7.257544 5.046062 4.288678 5.239021 5.071322 6.405966 5.374265 3.057077 2.179352 6.234137 1.102568 6.460361 7.340238 5.407615 4.754980 6.414479 4.260005 2.513420 3.110353 1.795441 0.000000 7.874916 3.446058 4.107306 7.964608 5.767285 5.544827 6.679855 6.135611 7.826563 6.899988 4.221607 2.169217 6.794826 1.105890 6.636861 8.823556 6.767618 6.391557 7.979408 4.804617 2.547795 2.542381 1.790036 1.787893 0.000000 5.192352 4.150545 6.363444 3.188659 2.755021 5.083213 6.392282 4.094545 6.532105 7.698955 5.207076 4.887428 2.180469 5.249603 1.105554 7.518620 7.991217 7.802280 8.533443 2.644096 5.887562 4.516359 4.512937 5.894449 5.999930 0.000000 5.236328 5.405954 7.525794 2.584044 3.373523 5.867042 7.018030 4.621130 6.856436 8.450154 6.298363 6.310777 2.146476 6.896396 1.099274 7.733317 8.742936 8.750015 9.161013 3.673094 7.203795 5.878552 6.247470 7.514688 7.665309 1.793885 0.000000 5.189434 4.159529 6.367570 3.181628 2.760299 5.085936 6.392451 4.096153 6.529999 7.699316 5.212882 4.907299 2.179197 5.735835 1.105571 7.515124 7.793405 8.004079 8.530800 2.656211 5.717478 4.342215 5.283973 6.459361 6.430831 1.788720 1.793606 0.000000 0.5820293 0.4660812 0.2666869 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= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 36399 LenC2= 6597 LenP2D= 21409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.02D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1066.01026695383 -1065.89578045711 0.114486496716 -1066.24957057008 -0.353790112964 -1066.17440725447 0.075163315601 -1066.38342428833 -0.209017033860 -1066.42302726758 -0.039602979241 -1066.42434136398 -0.001314096404 -1066.42464245245 -0.000301088475 -1066.42466134184 -0.000018889383 -1066.42466535462 -0.000004012788 -1066.42486639499 -0.000201040370 -1066.42486659814 -0.000000203143 -1066.42486661054 -0.000000012404 -1066.42486671705 -0.000000106510 -1066.42486673527 -0.000000018214 -1066.42486673597 -0.000000000699 -1066.42486673602 -0.000000000055 -1066.42486673598 0.000000000045 -1066.42486673600 -0.000000000025 -1066.42486674 19 1.063295822270e+03 -4.782298149357e+03 1.515444327748e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.81381919e-01 1.67193063e+00 1.70738026e-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 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023478366 -0.037030391 -0.006251235 0.025967020 0.000471280 0.001927503 -0.071452075 0.000298442 -0.001095991 0.042134283 -0.046274063 -0.007128724 0.013005672 0.001301182 0.000564244 -0.017015998 -0.012390203 -0.003525649 -0.012031826 0.012986530 0.003777889 0.010301380 0.017807870 0.003297103 -0.013617134 -0.001616489 -0.000181020 -0.019604867 -0.000488413 0.002286524 0.053798169 -0.002355193 0.001076684 0.001071579 0.004461337 0.007721107 -0.033140989 0.057783464 0.009377737 -0.006915418 0.002198530 -0.007731468 0.018202741 0.009624259 0.002173531 -0.001138041 -0.009331663 -0.001536976 0.001205712 -0.001541216 -0.001518682 -0.002239639 0.001048386 -0.002752796 0.001305678 -0.005511988 -0.000859518 -0.002727621 -0.006638527 -0.000887852 0.000601288 0.002888940 -0.000888945 -0.004539381 0.005546380 0.000378568 0.005968965 0.000849468 -0.000955375 -0.001744486 -0.001238883 0.000987269 -0.001597004 0.005954116 0.001781315 -0.002929108 0.002012189 -0.002382415 -0.003302419 -0.001856396 -0.000407253 -0.003044847 0.001041051 0.002754425 0.071452075 0.016227404 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1066.45452649565 -1066.45454111136 -0.000014615718 -1066.45454046092 0.000000650447 -1066.45454131209 -0.000000851167 -1066.45454134231 -0.000000030221 -1066.45454136150 -0.000000019191 -1066.45454136239 -0.000000000889 -1066.45454136247 -0.000000000080 -1066.45454136247 -0.000000000001 -1066.45454136 9 1.062249741006e+03 -4.732365973474e+03 1.490955506879e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.125180 -18.814839 -18.762648 -18.754579 -14.053843 -10.036697 -10.020476 -9.990463 -9.967229 -9.930889 -9.926129 -9.918964 -9.915076 -9.902074 -9.888638 -7.725818 -5.747973 -5.742802 -5.737276 -1.007071 -0.968572 -0.932752 -0.881357 -0.804757 -0.720183 -0.709048 -0.694220 -0.671433 -0.612756 -0.601334 -0.580187 -0.543579 -0.526416 -0.492411 -0.479206 -0.436052 -0.434160 -0.423294 -0.414862 -0.405401 -0.400501 -0.381927 -0.380754 -0.369723 -0.366773 -0.360284 -0.358101 -0.353912 -0.348909 -0.333567 -0.328685 -0.317195 -0.308664 -0.305634 -0.275780 -0.263752 -0.235892 -0.228003 -0.219247 -0.192240 -0.086926 -0.037792 -0.016122 -0.000660 0.029883 0.050254 0.062302 0.075102 0.088329 0.094651 0.106951 0.111400 0.123443 0.130745 0.141854 0.145882 0.149511 0.155770 0.165361 0.167033 0.169380 0.181693 0.183210 0.187308 0.192533 0.212074 0.218378 0.233487 0.243436 0.245463 0.247757 0.260644 0.265834 0.268552 0.276763 0.278490 0.283980 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2.623696 2.727957 2.604446 2.847869 2.986191 2.643213 2.843701 2.945803 2.859453 2.854473 3.085002 2.895365 2.828617 2.797977 2.535738 2.792366 2.585608 2.730439 2.636758 2.680043 2.723349 2.832379 2.896080 3.029926 2.931061 2.799738 2.888110 2.868206 3.379718 2.850496 3.815653 5.103246 5.064541 5.384117 13.835657 13.880345 13.864838 29.789280 57.407411 57.405770 57.405930 57.404210 57.386408 57.385316 57.398439 57.401195 57.400165 57.386649 80.072920 105.847845 105.846570 105.840457 495.287093 1.062249741006D+03 PT2294.300S Mon Apr 9 15:37:13 2018 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 S O O O N C C C C C C C C C C H H H H H H H H H H H H H 0.421634 -0.349968 -0.231206 -0.221612 -0.385086 0.099984 0.509069 -0.314875 -0.790517 -0.806029 0.239413 -0.258112 0.295395 -0.678726 -0.808783 0.286512 0.259030 0.234507 0.217774 0.373521 0.237378 0.207957 0.221210 0.258859 0.222526 0.246870 0.265428 0.247848 0.00000 -10.03670 -10.02048 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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 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 0.74112 1.22723 0.97924 1.00580 1.11383 0.81582 1.79684 1.79084 1.80593 0.20998 0.21174 0.20954 0.69353 0.60512 0.79610 0.44471 0.34629 0.81771 1.13236 0.85938 0.93910 0.91188 1.16816 0.98263 1.27050 0.40954 0.20938 0.49525 1.13252 0.85916 0.97352 0.86582 1.04744 1.28951 1.04192 0.21629 0.43560 0.39178 1.13255 0.85916 0.97669 0.86414 1.25640 1.09881 1.01421 0.39910 0.25730 0.37817 1.15914 0.83107 0.82731 0.74047 0.98310 1.01108 1.13416 0.06234 0.17039 0.44274 1.17421 0.81394 0.73592 0.48162 0.87475 0.89118 0.88162 -0.20162 -0.00236 0.24185 1.17441 0.81397 0.75845 0.33702 0.91350 0.88296 0.77867 -0.22171 -0.14312 0.17853 1.17436 0.81394 0.73533 0.69416 0.90596 0.83274 0.82545 0.01183 0.02890 0.25306 1.17437 0.81407 0.73928 0.76198 0.80917 0.95610 0.84950 0.09099 0.24242 0.32399 1.17419 0.81432 0.72477 0.72355 0.85939 0.93728 0.93689 0.14695 0.21552 0.23673 1.17462 0.81373 0.79950 0.24782 0.84572 0.84881 0.74858 0.06307 0.05132 0.17199 1.17446 0.81419 0.75078 0.60079 0.93596 0.70488 0.92727 0.16673 0.05856 0.11813 1.17457 0.81417 0.79519 0.24818 0.83808 0.89709 0.73661 0.09210 0.03198 0.16261 1.17423 0.81440 0.72797 0.67303 0.93152 0.91418 0.87232 0.22046 0.19768 0.13245 1.17418 0.81431 0.72464 0.72404 0.93450 0.88178 0.92653 0.23427 0.17538 0.20056 0.50834 0.21656 0.50615 0.25032 0.50627 0.25185 0.51140 0.27521 0.46699 0.14149 0.50958 0.24515 0.51636 0.26805 0.50907 0.27131 0.50785 0.23715 0.50679 0.27373 0.50465 0.25568 0.50472 0.22801 0.50451 0.25456 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 S O O O N C C C C C C C C C C H H H H H H H H H H H H H 0.388664 -0.378168 -0.253557 -0.236523 -0.361795 0.108907 0.527312 -0.275719 -0.761870 -0.769583 0.234836 -0.251756 0.209415 -0.658217 -0.790181 0.275092 0.243527 0.241878 0.213399 0.391521 0.245272 0.215590 0.219619 0.254999 0.219475 0.239676 0.267262 0.240926 0.00000 -1.98330461e-01 1.58641768e+00 1.69750694e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5041 4.0323 0.4315 4.0865 -106.6334 -80.8105 -96.2719 12.6767 2.4154 2.9169 -12.0615 13.7614 -1.6999 12.6767 2.4154 2.9169 -44.9985 46.1446 -11.1828 -35.3563 45.2186 -1.9900 -12.3171 19.0871 -5.2456 0.3712 -2779.9597 -2239.1263 -209.7612 276.5684 -30.4090 69.1289 -29.2697 -60.5544 -76.4889 -835.0064 -458.9313 -458.1483 -16.6581 -20.7177 28.3811 0 -1066.4545414 9.818E-9 3.281E-5 -8.9674197,10.2312762,-1.2638565,9.4248331,1.7958009,2.1686427 C01 [X(C10H13N1O3S1)] -0.1983305 1.5864177 0.1697507 @ 0.000029882 -0.000022968 0.000006888 0.000059786 -0.000074930 -0.000013359 -0.000042971 -0.000084098 -0.000045731 -0.000046158 0.000043689 -0.000000499 -0.000054895 0.000005256 -0.000024092 -0.000061749 -0.000056601 0.000007653 0.000065039 0.000092126 -0.000010024 -0.000033557 0.000066282 -0.000013603 0.000008934 -0.000005520 0.000006253 -0.000024118 0.000019379 -0.000007297 0.000041828 0.000002890 0.000083144 -0.000008011 0.000032512 -0.000027754 0.000031425 -0.000100588 0.000010488 -0.000042057 -0.000043856 -0.000015833 0.000029357 0.000047637 -0.000007812 0.000005757 0.000015603 0.000009592 -0.000000888 0.000005980 0.000015953 -0.000003336 0.000010754 0.000002138 0.000011642 0.000014265 -0.000001712 0.000005364 0.000008617 -0.000008684 0.000003810 -0.000002118 -0.000006073 0.000008483 0.000006501 -0.000003845 0.000001374 0.000001043 0.000015284 0.000016710 0.000017261 0.000025032 0.000020997 0.000028317 0.000011869 -0.000008434 -0.000000030 0.000007050 -0.000015301 -0.000019559 -0.000011679 0.000001089 -0.000007842 -0.000003347 214.17689999999988 AuxInfo=1/0/N:14,10,15,12,9,7,13,6,8,11,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:28SOO1O1NC3C3C3C3CC3CC3CCHHHHHHHHHHHHH/rB:;;;;;s6;s1s5s6;s1s7;s7;s2s3s6;s2;s4s5;s12;s13;s9;s10;s10;s10;s5;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000290215 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H13NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.17689999999988 0 1 AuxInfo=1/0/N:14,10,15,12,9,7,13,6,8,11,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:28SOO1O1NC3C3C3C3CC3CC3CCHHHHHHHHHHHHH/rB:;;;;;s6;s1s5s6;s1s7;s7;s2s3s6;s2;s4s5;s12;s13;s9;s10;s10;s10;s5;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17920.inp" -scrdir="/scratch/" chk=000290215-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000290215 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 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000152 0.000048 0.025368 0.007572 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.402758e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1112.7062063474 184 424 184 60 60 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 28 28 28 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 0 214.17689999999988 AuxInfo=1/0/N:14,10,15,12,9,7,13,6,8,11,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:28SOO1O1NC3C3C3C3CC3CC3CCHHHHHHHHHHHHH/rB:;;;;;s6;s1s5s6;s1s7;s7;s2s3s6;s2;s4s5;s12;s13;s9;s10;s10;s10;s5;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.620256 0.000000 5.103685 2.335996 0.000000 2.818352 4.967936 6.512617 0.000000 2.795053 2.638607 4.327641 2.330474 0.000000 2.676504 2.414132 2.439075 4.310066 2.496482 0.000000 2.681702 3.796216 3.012490 5.082544 3.735777 1.465767 0.000000 1.797774 2.837343 3.726618 2.896247 1.390934 1.414217 2.398039 0.000000 1.809108 4.760773 4.360210 4.579570 3.899233 2.358871 1.378589 2.529308 0.000000 4.140266 4.535339 2.916784 6.591197 5.108093 2.641919 1.511583 3.841675 2.539579 0.000000 4.104905 1.434106 1.255993 5.273189 3.071698 1.467438 2.567205 2.557618 3.740236 3.115106 0.000000 6.112323 1.494423 2.738292 6.302774 4.009780 3.784315 5.045141 4.331634 6.141015 5.487776 2.484395 0.000000 3.200748 3.914924 5.726902 1.265345 1.400122 3.804136 4.882026 2.492790 4.730669 6.333876 4.471146 5.156567 0.000000 6.792293 2.493033 3.320622 6.975825 4.764131 4.504900 5.667498 5.071784 6.770676 6.001342 3.254540 1.530879 5.846923 0.000000 4.719089 4.312038 6.463957 2.463819 2.454918 4.938210 6.181548 3.797094 6.187471 7.562024 5.250987 5.220462 1.522491 5.844852 0.000000 2.513945 5.827656 5.220365 5.326107 4.931654 3.415324 2.220638 3.586552 1.088754 2.898225 4.739846 7.180184 5.648099 7.776046 7.140302 0.000000 4.747092 4.493685 2.665972 7.037598 5.401105 2.966255 2.171250 4.243333 3.273877 1.103827 3.101328 5.279683 6.677127 5.965950 7.812087 3.671914 0.000000 4.745746 4.506033 2.684477 7.041976 5.407137 2.972516 2.171759 4.247422 3.269576 1.104015 3.113269 5.285833 6.683394 5.532107 7.821052 3.664366 1.764599 0.000000 4.433936 5.596905 4.010145 7.103448 5.895112 3.533671 2.159433 4.549805 2.647213 1.103536 4.192161 6.588601 7.017932 7.078472 8.340094 2.560390 1.795418 1.794911 0.000000 3.695788 1.805903 3.858423 3.257952 1.035345 2.620154 4.043705 2.027058 4.513919 5.239028 2.652311 3.046827 2.126890 3.847710 2.605619 5.590614 5.404686 5.412135 6.153319 0.000000 6.507699 2.114665 2.389930 7.017184 4.704113 3.998909 5.068919 4.796181 6.280543 5.251240 2.581141 1.103186 5.931566 2.188702 6.111656 7.261720 4.845458 5.068149 6.344852 3.821891 0.000000 6.513469 2.058880 3.728761 6.267584 4.109817 4.444057 5.797561 4.723090 6.781216 6.380599 3.312274 1.102678 5.050046 2.199487 4.828400 7.847238 6.135702 6.281235 7.469944 3.088351 1.807208 0.000000 6.652160 2.739614 4.027097 6.514343 4.477029 4.679839 5.917378 4.976061 6.866145 6.454174 3.674691 2.187842 5.384613 1.103991 5.254581 7.887424 6.569359 5.998302 7.499559 3.601331 3.109085 2.556745 0.000000 6.676132 2.793239 2.857157 7.257543 5.046062 4.288679 5.239021 5.071323 6.405966 5.374265 3.057077 2.179351 6.234137 1.102569 6.460361 7.340238 5.407615 4.754980 6.414480 4.260005 2.513420 3.110353 1.795441 0.000000 7.874916 3.446058 4.107307 7.964608 5.767286 5.544828 6.679856 6.135612 7.826563 6.899988 4.221607 2.169217 6.794827 1.105890 6.636862 8.823557 6.767619 6.391558 7.979408 4.804618 2.547796 2.542382 1.790036 1.787893 0.000000 5.192352 4.150545 6.363443 3.188658 2.755021 5.083212 6.392281 4.094545 6.532104 7.698954 5.207075 4.887428 2.180469 5.249603 1.105553 7.518620 7.991217 7.802280 8.533443 2.644096 5.887562 4.516358 4.512937 5.894449 5.999930 0.000000 5.236328 5.405954 7.525794 2.584044 3.373524 5.867042 7.018029 4.621130 6.856436 8.450154 6.298364 6.310777 2.146476 6.896396 1.099274 7.733317 8.742936 8.750015 9.161013 3.673094 7.203796 5.878552 6.247470 7.514688 7.665309 1.793885 0.000000 5.189434 4.159529 6.367569 3.181627 2.760299 5.085935 6.392451 4.096153 6.529998 7.699316 5.212882 4.907300 2.179196 5.735834 1.105571 7.515124 7.793405 8.004079 8.530800 2.656211 5.717478 4.342215 5.283973 6.459361 6.430831 1.788719 1.793606 0.000000 C10H13NO3S 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 0 214.17689999999988 AuxInfo=1/0/N:14,10,15,12,9,7,13,6,8,11,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:28SOO1O1NC3C3C3C3CC3CC3CCHHHHHHHHHHHHH/rB:;;;;;s6;s1s5s6;s1s7;s7;s2s3s6;s2;s4s5;s12;s13;s9;s10;s10;s10;s5;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5820293 0.4660812 0.2666869 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= 7260 NPrTT= 36399 LenC2= 6597 LenP2D= 21409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.02D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1066.03269234822 -1065.72963317624 0.303059171980 -1066.24388283508 -0.514249658839 -1066.23115869802 0.012724137061 -1066.40438325723 -0.173224559208 -1066.45053277067 -0.046149513444 -1066.45379948561 -0.003266714940 -1066.45425521052 -0.000455724911 -1066.45442996792 -0.000174757401 -1066.45443481787 -0.000004849953 -1066.45453931615 -0.000104498277 -1066.45453817747 0.000001138681 -1066.45453959380 -0.000001416332 -1066.45453964296 -0.000000049153 -1066.45453971474 -0.000000071781 -1066.45453971867 -0.000000003935 -1066.45453971883 -0.000000000160 -1066.45453971883 0.000000000001 -1066.45453971883 -0.000000000001 -1066.45453972 19 1.062249805321e+03 -4.732366048181e+03 1.490955496794e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022801. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.55D-15 1.15D-09 XBig12= 5.15D+02 1.30D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.55D-15 1.15D-09 XBig12= 2.48D+02 2.77D+00. 84 vectors produced by pass 2 Test12= 8.55D-15 1.15D-09 XBig12= 8.15D-01 8.82D-02. 84 vectors produced by pass 3 Test12= 8.55D-15 1.15D-09 XBig12= 4.83D-04 2.69D-03. 59 vectors produced by pass 4 Test12= 8.55D-15 1.15D-09 XBig12= 6.70D-08 3.00D-05. 12 vectors produced by pass 5 Test12= 8.55D-15 1.15D-09 XBig12= 5.78D-12 2.58D-07. 2 vectors produced by pass 6 Test12= 8.55D-15 1.15D-09 XBig12= 1.29D-15 6.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 409 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.128 -8.395 186.191 5.035 3.331 77.146 414.749 -34.676 334.380 21.525 9.335 118.957 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1421.800S Mon Apr 9 15:44:11 2018 -88.12519 -18.81484 -18.76264 -18.75457 -14.05384 -10.03669 -10.02048 -9.99046 -9.96723 -9.93088 -9.92613 -9.91897 -9.91508 -9.90207 -9.88864 -7.72583 -5.74798 -5.74282 -5.73729 -1.00707 -0.96857 -0.93275 -0.88136 -0.80476 -0.72018 -0.70905 -0.69422 -0.67143 -0.61276 -0.60133 -0.58019 -0.54358 -0.52641 -0.49241 -0.47921 -0.43605 -0.43416 -0.42329 -0.41486 -0.40540 -0.40050 -0.38193 -0.38075 -0.36972 -0.36677 -0.36028 -0.35810 -0.35391 -0.34891 -0.33357 -0.32869 -0.31720 -0.30867 -0.30563 -0.27578 -0.26375 -0.23589 -0.22801 -0.21924 -0.19224 -0.08692 -0.03779 -0.01612 -0.00065 0.02989 0.05026 0.06230 0.07511 0.08833 0.09465 0.10695 0.11140 0.12345 0.13075 0.14187 0.14589 0.14951 0.15577 0.16536 0.16703 0.16938 0.18170 0.18321 0.18731 0.19254 0.21208 0.21838 0.23351 0.24343 0.24547 0.24776 0.26064 0.26584 0.26857 0.27675 0.27848 0.28398 0.30250 0.31353 0.31905 0.32983 0.33445 0.33761 0.34967 0.36653 0.37252 0.38129 0.39011 0.40590 0.41717 0.43185 0.44064 0.44559 0.46275 0.48166 0.49191 0.51167 0.52054 0.53454 0.53772 0.55180 0.55635 0.59712 0.60455 0.63414 0.67794 0.68504 0.70726 0.71089 0.72389 0.76290 0.77488 0.81346 0.82235 0.85538 0.86607 0.88450 0.89063 0.90908 0.92414 0.94036 0.96826 0.98904 1.00243 1.02339 1.03985 1.06211 1.07367 1.07861 1.08154 1.09636 1.10566 1.11894 1.13483 1.16631 1.20373 1.24512 1.26948 1.27975 1.28520 1.34346 1.47090 1.63756 1.70039 1.73698 5.08813 5.14023 5.27841 7.43757 22.30914 22.40414 22.47841 22.54203 22.59942 22.60249 22.61485 22.62566 22.67375 22.74253 31.48941 41.50780 41.52564 41.55450 191.69725 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 S O O O N C C C C C C C C C C H H H H H H H H H H H H H 0.388732 -0.378210 -0.253594 -0.236550 -0.361727 0.108907 0.527371 -0.275716 -0.761980 -0.769604 0.234890 -0.251672 0.209412 -0.658195 -0.790206 0.275128 0.243522 0.241865 0.213409 0.391474 0.245252 0.215553 0.219603 0.254988 0.219472 0.239676 0.267269 0.240930 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 S O O O N C C C C C C C C C C 0.388732 -0.378210 -0.253594 -0.236550 0.029747 0.108907 0.527371 -0.275716 -0.486852 -0.070808 0.234890 0.209134 0.209412 0.035868 -0.042332 0.00000 -1.04938929e+00 -1.21654322e+00 -6.21441748e-02 1.89128294e+02 -8.39530010e+00 1.86190518e+02 5.03512207e+00 3.33126613e+00 7.71458446e+01 -71.3017 -7.6761 -4.7507 -0.0016 -0.0009 0.0019 7.3796 41.6201 53.4278 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -71.2990 41.5770 53.4147 77.5992 79.3202 101.2362 115.6501 149.4975 167.4432 177.2752 219.0374 242.9958 266.3454 268.9341 307.2873 323.7331 331.4499 381.8403 419.3210 472.1134 511.3963 531.8382 545.2290 580.8001 618.2202 689.5225 694.0161 729.3832 745.3759 781.6203 792.7686 819.1445 834.5423 835.8446 930.9700 974.1369 996.3953 1012.8401 1028.6942 1032.8764 1043.8505 1096.2104 1124.7910 1152.7794 1186.0615 1230.0336 1280.7089 1324.0365 1354.1922 1378.5704 1382.2508 1392.1940 1404.8537 1431.6629 1453.5698 1455.9700 1456.8210 1458.6983 1463.2544 1465.2211 1483.9669 1539.4272 1565.5065 1619.6344 1627.0390 2990.7168 2992.6427 2992.7638 3032.2729 3075.5018 3079.6832 3085.5534 3094.0635 3094.4820 3117.9999 3137.1780 3227.0638 3315.8727 1.0363 3.3442 4.2063 4.4824 4.6626 5.5528 3.4818 3.3990 2.6156 1.1789 1.4344 4.3969 3.9986 4.9683 4.7697 4.0033 3.4728 6.6525 4.2369 4.5441 4.2159 6.6123 4.2741 3.2663 6.6946 4.3405 5.8448 2.0748 2.2442 4.2052 1.9973 2.2235 1.8271 1.7725 3.8699 2.0948 2.4869 1.6787 3.7410 1.6526 1.5030 2.1987 3.2026 1.6508 1.6775 3.1351 1.1165 3.2296 1.4160 1.4450 2.8212 1.2321 1.2415 2.2843 1.1573 1.0448 1.0952 1.2735 1.0615 1.0466 1.0517 3.2657 5.0613 5.0950 9.9148 1.0382 1.0362 1.0359 1.0587 1.0982 1.0972 1.0993 1.1022 1.1009 1.1058 1.0983 1.0959 1.0793 0.0031 0.0034 0.0071 0.0159 0.0173 0.0335 0.0274 0.0448 0.0432 0.0218 0.0405 0.1530 0.1671 0.2117 0.2654 0.2472 0.2248 0.5715 0.4389 0.5967 0.6496 1.1019 0.7486 0.6492 1.5075 1.2159 1.6587 0.6503 0.7346 1.5137 0.7396 0.8790 0.7497 0.7296 1.9761 1.1712 1.4547 1.0146 2.3324 1.0387 0.9649 1.5567 2.3873 1.2925 1.3904 2.7947 1.0790 3.3358 1.5300 1.6180 3.1758 1.4070 1.4436 2.7586 1.4406 1.3049 1.3695 1.5966 1.3391 1.3238 1.3646 4.5597 7.3084 7.8747 15.4643 5.4714 5.4678 5.4666 5.7352 6.1199 6.1315 6.1663 6.2167 6.2112 6.3338 6.3689 6.7244 6.9919 0.4138 0.8120 0.0327 8.6239 0.2483 2.8563 5.6412 1.0578 5.8947 0.4193 0.7785 3.4848 2.2419 1.4917 1.0044 2.4181 13.2087 2.8723 3.8261 3.6521 0.2807 5.5934 6.1573 3.9745 5.5053 4.5732 4.4671 34.1304 14.3445 1.3989 20.1070 11.1547 41.1326 56.0643 102.4141 38.4161 8.6940 23.7993 251.6226 8.4073 9.2366 20.4761 32.7371 11.1869 38.1473 77.0480 3.1585 169.6545 4.1068 4.1926 269.1963 32.0804 26.0333 107.4836 26.3187 14.4622 22.1654 7.5264 20.1300 19.8005 15.0937 486.3193 136.1831 140.3908 233.4288 6.2943 22.8652 22.1506 35.0374 12.6100 13.1437 29.7538 12.0232 21.4058 24.6449 7.5835 0.8815 217.9933 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 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