Gaussian 09 GINC-KIMIK2098 CBGUSER 000032667 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 270.4820999999999 0 1 AuxInfo=1/0/N:11,12,16,8,9,14,13,10,15,1,2,3,7,6,5,4/E:(1,2)(4,5)(10,11,12)/CRV:6.3,7.3,8.3,13.2,14.2,15.2/rA:29ClClClNN2N2N2CCC3CCC3C3CCHHHHHHHHHHHHH/rB:;;;;;;s4;s4;s4s5s6;s8;s9;s5s7;s6s7;s1s2s3s13;s14;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3132.inp" -scrdir="/scratch/" chk=000032667.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000032667 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 35 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 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 3 3 3 2 2 2 2 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 14 16 16 16 15 15 15 8 9 10 10 13 10 14 13 14 11 17 18 12 19 20 21 22 23 24 25 26 15 16 27 28 29 1.8107 1.8086 1.8099 1.4572 1.4574 1.3949 1.3504 1.3428 1.3504 1.3428 1.3428 1.3427 1.5194 1.097 1.0972 1.5194 1.0969 1.0972 1.0952 1.0944 1.0946 1.0951 1.0944 1.0946 1.4907 1.4907 1.0943 1.0941 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 8 8 9 10 10 13 4 4 4 11 11 17 4 4 4 12 12 19 4 4 5 8 8 8 21 21 22 9 9 9 24 24 25 5 5 7 6 6 7 1 1 1 2 2 3 14 14 14 27 27 28 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 9 10 10 13 14 14 11 17 18 17 18 18 12 19 20 19 20 20 5 6 6 21 22 23 22 23 23 24 25 26 25 26 26 7 15 15 7 16 16 2 3 13 3 13 13 27 28 29 28 29 29 118.0975 120.9532 120.9462 114.0019 114.0073 113.3721 111.1822 111.1227 110.0854 110.235 108.6611 105.3684 111.1839 111.1399 110.0355 110.2531 108.6986 105.3424 117.319 117.3224 125.3586 110.9484 111.7858 110.2324 107.712 108.1116 107.9116 110.9538 111.7739 110.2283 107.71 108.0985 107.9377 126.631 116.6812 116.6879 126.6292 116.6838 116.6869 105.5614 107.8647 110.8352 105.7796 115.7408 110.6178 110.1625 109.8605 111.3105 108.7999 108.2118 108.4317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 13 13 10 10 14 14 10 10 14 14 13 13 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 7 7 7 6 6 6 7 7 7 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 10 10 14 14 13 13 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 11 17 18 11 17 18 12 19 20 12 19 20 5 6 5 6 4 6 7 15 4 5 7 16 5 15 6 16 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 2 3 1 2 3 27 28 29 27 28 29 99.2208 -137.5933 -21.2484 -81.4104 41.7755 158.1205 97.9612 -138.8159 -22.5231 -81.4076 41.8153 158.1081 0.0048 -179.9964 179.3556 -0.6456 179.9829 -0.0158 0.0143 -179.9783 -179.9854 0.0132 -0.0086 179.9893 -0.0103 179.9823 0.0072 -179.9908 -58.2141 62.0398 -177.9406 178.0926 -61.6536 58.3661 63.0924 -176.6538 -56.6342 -58.2662 61.9807 -177.9773 178.0042 -61.7488 58.2932 63.004 -176.749 -56.7071 -120.0048 0.1376 120.3994 60.0019 -179.8557 -59.5939 -52.2163 67.6279 -172.2564 127.7818 -112.3739 7.7418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 174 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 29 29 29 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= 9045 NPrTT= 43737 LenC2= 7920 LenP2D= 24737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.82D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00287 0.00508 0.00522 0.00865 0.00890 0.00936 0.01143 0.01646 0.01752 0.02000 0.02360 0.02418 0.02429 0.02566 0.04297 0.04360 0.04958 0.05483 0.05600 0.05616 0.05757 0.05782 0.07386 0.07505 0.09497 0.09513 0.10984 0.11917 0.12750 0.12863 0.15535 0.15963 0.16000 0.16000 0.16004 0.16013 0.16063 0.16144 0.16385 0.21954 0.22026 0.22798 0.24742 0.24999 0.25000 0.25000 0.25000 0.25010 0.25093 0.25135 0.25321 0.25447 0.25873 0.26583 0.30120 0.30421 0.30913 0.33426 0.33878 0.33998 0.34029 0.34095 0.34159 0.34225 0.34276 0.34291 0.34307 0.34311 0.34320 0.34389 0.34406 0.34858 0.37302 0.38044 0.45731 0.50341 0.52630 0.54518 0.56509 0.57139 0.57220 RFO step: Lambda=-5.88353454D-07. 1 2 3 0.00098182 0.00000126 0.00000000 0.00000171 0.00000151 0.00000151 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 3.52642 3.49425 3.52641 2.80665 2.80303 2.57864 2.63022 2.54061 2.61289 2.57366 2.58255 2.60058 2.91531 2.08179 2.08944 2.91611 2.08220 2.08933 2.08861 2.08465 2.08846 2.08835 2.08465 2.08855 2.90322 2.84289 2.08528 2.08909 2.07763 2.06842 2.10826 2.10651 2.00170 2.02404 1.99650 1.96332 1.88956 1.87077 1.91343 1.93224 1.89250 1.96152 1.88772 1.87293 1.91476 1.93161 1.89335 2.05099 2.07724 2.15495 1.94714 1.92385 1.92050 1.89710 1.88608 1.88773 1.94583 1.92320 1.92208 1.89519 1.88622 1.88998 2.21429 2.05809 2.01080 2.17476 2.05466 2.05374 1.89355 1.89892 1.90265 1.89399 1.96917 1.90446 1.92668 1.92062 1.92140 1.86743 1.92344 1.90346 1.58146 -2.58461 -0.54638 -1.56147 0.55564 2.59387 1.56402 -2.60279 -0.56337 -1.57623 0.54015 2.57957 0.02054 -3.12053 -3.12243 0.01969 -3.13574 0.00530 -0.01571 3.13046 -3.13473 0.00742 -0.01205 3.13812 0.01174 -3.13432 0.00337 3.13639 -0.99295 1.11645 -3.08622 -3.09637 -0.98697 1.09354 1.09963 -3.07415 -0.99364 -1.00393 1.10175 -3.09757 -3.10475 -0.99908 1.08479 1.08975 -3.08776 -1.00389 -2.11440 -0.00955 2.09710 1.03125 3.13609 -1.04044 -0.87851 1.17881 -3.00587 2.27105 -1.95481 0.14370 0.00003 0.00007 0.00004 -0.00015 -0.00012 0.00001 -0.00011 0.00002 0.00005 0.00006 -0.00008 0.00000 0.00003 0.00002 0.00001 0.00004 0.00000 0.00003 0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 0.00005 -0.00002 -0.00003 0.00003 0.00000 0.00007 -0.00003 -0.00004 0.00004 -0.00007 0.00005 0.00005 0.00001 -0.00003 -0.00003 0.00000 0.00001 0.00004 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00003 -0.00007 0.00004 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00005 0.00004 0.00001 -0.00001 -0.00003 0.00003 -0.00004 -0.00003 0.00005 -0.00002 0.00003 0.00001 -0.00006 0.00007 -0.00002 0.00000 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00003 -0.00001 -0.00002 0.00004 -0.00001 -0.00004 0.00009 -0.00003 -0.00002 0.00006 -0.00007 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00004 -0.00004 -0.00005 0.00008 0.00008 0.00008 -0.00013 -0.00018 -0.00014 -0.00025 -0.00021 0.00000 -0.00020 0.00029 -0.00028 -0.00008 0.00003 -0.00010 0.00005 0.00004 0.00001 0.00000 0.00005 -0.00001 0.00002 0.00005 0.00001 0.00003 0.00000 0.00002 -0.00011 -0.00008 -0.00001 0.00000 0.00005 -0.00001 -0.00007 0.00008 0.00014 -0.00008 0.00016 -0.00004 0.00020 -0.00016 0.00037 -0.00005 -0.00035 0.00000 0.00018 -0.00005 0.00016 0.00000 -0.00032 -0.00007 -0.00005 0.00012 -0.00031 0.00035 0.00027 -0.00016 -0.00005 -0.00010 -0.00011 0.00019 0.00021 -0.00014 -0.00006 -0.00010 -0.00040 0.00013 0.00027 0.00005 -0.00005 -0.00003 -0.00004 0.00031 -0.00001 -0.00003 -0.00021 -0.00001 -0.00019 0.00012 0.00007 0.00026 -0.00022 -0.00004 0.00039 0.00098 0.00059 0.00052 0.00111 0.00072 0.00122 0.00157 0.00125 0.00109 0.00144 0.00112 -0.00042 -0.00097 -0.00028 -0.00083 0.00000 0.00058 -0.00020 -0.00072 0.00051 -0.00008 -0.00087 0.00191 -0.00062 -0.00011 0.00119 -0.00159 0.00017 0.00000 0.00026 -0.00032 -0.00049 -0.00023 -0.00009 -0.00026 -0.00001 -0.00011 -0.00022 -0.00010 -0.00046 -0.00057 -0.00045 -0.00018 -0.00029 -0.00017 0.00062 0.00043 0.00025 0.00016 -0.00003 -0.00021 -0.00225 -0.00197 -0.00189 0.00033 0.00062 0.00069 0.00013 0.00045 0.00013 -0.00024 -0.00023 0.00025 -0.00018 -0.00012 0.00024 0.00020 -0.00016 0.00001 0.00001 0.00004 0.00005 0.00009 -0.00003 0.00010 0.00003 -0.00002 0.00000 0.00003 0.00004 -0.00002 0.00008 0.00008 -0.00004 0.00003 -0.00001 0.00029 -0.00003 -0.00026 0.00001 -0.00005 0.00017 0.00035 0.00004 0.00026 -0.00057 -0.00013 0.00005 0.00026 -0.00004 0.00023 -0.00022 -0.00020 -0.00003 0.00019 -0.00023 0.00004 0.00046 -0.00032 -0.00030 0.00003 0.00002 0.00011 0.00008 -0.00001 -0.00021 0.00002 0.00003 0.00011 0.00002 0.00008 -0.00010 -0.00019 -0.00006 0.00024 -0.00001 -0.00037 0.00007 -0.00001 0.00036 -0.00006 0.00002 0.00011 -0.00012 -0.00015 0.00028 -0.00013 -0.00030 -0.00076 -0.00054 -0.00068 -0.00113 -0.00092 -0.00127 -0.00141 -0.00134 -0.00090 -0.00103 -0.00096 0.00102 0.00043 0.00064 0.00005 -0.00044 0.00018 0.00000 0.00016 0.00065 0.00002 -0.00042 0.00075 -0.00035 -0.00050 0.00057 -0.00060 -0.00051 -0.00039 -0.00063 -0.00041 -0.00028 -0.00053 -0.00003 0.00010 -0.00015 0.00021 0.00028 0.00026 0.00024 0.00031 0.00029 0.00054 0.00060 0.00059 -0.00115 -0.00088 -0.00070 -0.00101 -0.00074 -0.00057 0.00189 0.00178 0.00161 0.00298 0.00287 0.00270 0.00000 0.00027 0.00000 -0.00049 -0.00044 0.00025 -0.00038 0.00018 -0.00004 0.00012 -0.00013 -0.00009 0.00006 0.00007 0.00006 0.00009 0.00002 0.00009 0.00006 0.00003 0.00001 0.00006 0.00004 0.00000 -0.00002 0.00000 -0.00005 0.00003 0.00003 0.00028 -0.00010 -0.00019 0.00015 -0.00013 0.00033 0.00031 0.00025 0.00010 -0.00019 -0.00018 -0.00030 0.00026 0.00014 0.00018 -0.00005 -0.00020 -0.00034 0.00012 -0.00028 0.00016 0.00016 0.00003 -0.00003 -0.00013 -0.00004 0.00001 -0.00003 0.00017 -0.00001 -0.00012 -0.00003 0.00001 -0.00037 0.00021 0.00017 -0.00014 -0.00010 0.00021 -0.00005 -0.00006 0.00007 -0.00004 0.00015 -0.00006 -0.00017 0.00023 -0.00006 0.00011 0.00005 -0.00017 0.00009 0.00022 0.00005 -0.00015 -0.00002 -0.00019 -0.00004 0.00016 -0.00008 0.00020 0.00040 0.00016 0.00061 -0.00054 0.00036 -0.00078 -0.00045 0.00075 -0.00020 -0.00057 0.00116 -0.00005 -0.00130 0.00266 -0.00097 -0.00061 0.00176 -0.00219 -0.00034 -0.00038 -0.00037 -0.00073 -0.00077 -0.00076 -0.00012 -0.00016 -0.00015 0.00010 0.00005 0.00016 -0.00022 -0.00027 -0.00016 0.00036 0.00031 0.00043 -0.00053 -0.00045 -0.00045 -0.00085 -0.00078 -0.00078 -0.00036 -0.00019 -0.00028 0.00331 0.00349 0.00339 3.52642 3.49452 3.52641 2.80616 2.80258 2.57889 2.62984 2.54079 2.61286 2.57377 2.58242 2.60049 2.91536 2.08186 2.08950 2.91620 2.08222 2.08942 2.08867 2.08468 2.08847 2.08841 2.08469 2.08855 2.90320 2.84289 2.08523 2.08912 2.07766 2.06870 2.10817 2.10632 2.00184 2.02391 1.99684 1.96363 1.88981 1.87088 1.91324 1.93206 1.89220 1.96178 1.88786 1.87311 1.91471 1.93141 1.89301 2.05111 2.07696 2.15511 1.94730 1.92388 1.92047 1.89696 1.88604 1.88774 1.94580 1.92337 1.92207 1.89507 1.88619 1.88999 2.21392 2.05829 2.01097 2.17462 2.05455 2.05395 1.89350 1.89886 1.90272 1.89395 1.96932 1.90439 1.92651 1.92085 1.92134 1.86754 1.92349 1.90330 1.58155 -2.58439 -0.54633 -1.56162 0.55562 2.59368 1.56398 -2.60263 -0.56345 -1.57603 0.54054 2.57973 0.02115 -3.12106 -3.12206 0.01891 -3.13618 0.00606 -0.01591 3.12989 -3.13357 0.00736 -0.01335 3.14078 0.01077 -3.13494 0.00514 3.13420 -0.99329 1.11607 -3.08659 -3.09710 -0.98774 1.09279 1.09951 -3.07431 -0.99379 -1.00383 1.10180 -3.09740 -3.10497 -0.99934 1.08464 1.09011 -3.08744 -1.00346 -2.11492 -0.01001 2.09665 1.03040 3.13531 -1.04122 -0.87888 1.17862 -3.00615 2.27437 -1.95132 0.14709 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000036 0.004533 0.000982 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.286232e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 14 16 16 16 15 15 15 8 9 10 10 13 10 14 13 14 11 17 18 12 19 20 21 22 23 24 25 26 15 16 27 28 29 1.8661 1.8491 1.8661 1.4852 1.4833 1.3646 1.3919 1.3444 1.3827 1.3619 1.3666 1.3762 1.5427 1.1016 1.1057 1.5431 1.1019 1.1056 1.1052 1.1032 1.1052 1.1051 1.1031 1.1052 1.5363 1.5044 1.1035 1.1055 1.0994 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 8 8 9 10 10 13 4 4 4 11 11 17 4 4 4 12 12 19 4 4 5 8 8 8 21 21 22 9 9 9 24 24 25 5 5 7 6 6 7 1 1 1 2 2 3 14 14 14 27 27 28 4 4 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 9 10 10 13 14 14 11 17 18 17 18 18 12 19 20 19 20 20 5 6 6 21 22 23 22 23 23 24 25 26 25 26 26 7 15 15 7 16 16 2 3 13 3 13 13 27 28 29 28 29 29 118.5115 120.7946 120.6939 114.6888 115.9688 114.3913 112.4899 108.2638 107.1873 109.6314 110.7092 108.4323 112.3865 108.1584 107.3111 109.7076 110.6728 108.4811 117.5133 119.0174 123.4693 111.563 110.2283 110.0368 108.6957 108.0644 108.1592 111.4878 110.191 110.1268 108.5863 108.0724 108.288 126.8695 117.9198 115.2103 124.6048 117.7231 117.6704 108.4925 108.8002 109.0138 108.5179 112.825 109.1175 110.3904 110.0435 110.088 106.9959 110.2047 109.0604 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 13 13 10 10 14 14 10 10 14 14 13 13 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 7 7 7 6 6 6 7 7 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 10 10 14 14 13 13 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 11 17 18 11 17 18 12 19 20 12 19 20 5 6 5 6 4 6 7 15 4 5 7 16 5 15 6 16 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 1 2 3 1 2 3 27 28 29 27 28 90.6113 -148.0872 -31.3051 -89.4658 31.8358 148.6179 89.6118 -149.1288 -32.2788 -90.3112 30.9482 147.7982 1.177 -178.793 -178.9018 1.1283 -179.6646 0.3039 -0.9003 179.3622 -179.607 0.425 -0.6903 179.8012 0.6729 -179.5835 0.1932 179.7019 -56.8918 63.9681 -176.8272 -177.4091 -56.5493 62.6554 63.0043 -176.1358 -56.9312 -57.5209 63.1256 -177.4775 -177.8893 -57.2428 62.1541 62.438 -176.9155 -57.5186 -121.1459 -0.5475 120.1551 59.0862 179.6847 -59.6128 -50.3352 67.5406 -172.2237 130.1216 -112.0025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.4820999999999 AuxInfo=1/0/N:11,12,16,8,9,14,13,10,15,1,2,3,7,6,5,4/E:(1,2)(4,5)(10,11,12)/CRV:6.3,7.3,8.3,13.2,14.2,15.2/rA:29ClClClNN2N2N2CCC3CCC3C3CCHHHHHHHHHHHHH/rB:;;;;;;s4;s4;s4s5s6;s8;s9;s5s7;s6s7;s1s2s3s13;s14;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.882150 0.000000 2.926615 2.885693 0.000000 5.934581 4.977161 5.933562 0.000000 3.718717 2.910939 3.718095 2.344854 0.000000 5.104597 5.218015 5.098496 2.344909 2.399566 0.000000 3.125456 4.036410 3.116176 4.092707 2.399566 2.399443 0.000000 6.221131 4.663559 6.223250 1.457232 2.764614 3.693367 5.000893 0.000000 7.169333 6.425315 7.172692 1.457382 3.693389 2.764656 5.000855 2.499589 0.000000 4.772982 4.256623 4.770171 1.394890 1.350413 1.350428 2.697818 2.481976 2.482023 0.000000 6.693239 4.662029 6.053226 2.456060 3.250718 4.398571 5.453664 1.519413 3.390288 3.217209 0.000000 7.422970 7.087760 7.960719 2.456184 4.394248 3.256572 5.453786 3.378601 1.519384 3.217226 4.608385 0.000000 2.724104 2.799101 2.719919 3.537873 1.342807 2.681036 1.342795 4.106704 4.740721 2.258752 4.488733 5.322255 0.000000 4.342516 5.037384 4.333715 3.537913 2.681135 1.342760 1.342725 4.740735 4.106691 2.258794 5.325475 4.492835 2.244219 0.000000 1.810690 1.808617 1.809913 4.757843 2.413052 4.171702 2.413129 4.987592 6.077756 3.625366 5.178007 6.663250 1.490666 3.612896 0.000000 5.279460 6.402451 5.268380 4.757905 4.171813 2.413058 2.413070 6.077773 4.987568 3.625426 6.668734 5.185701 3.612916 1.490678 4.826174 0.000000 5.539142 3.951346 5.891667 2.116357 2.534897 3.991724 4.865444 1.096963 3.329980 2.693911 2.159838 3.905493 3.814750 4.841990 4.472483 6.255090 0.000000 7.154989 5.623426 7.312620 2.103663 3.799320 4.429806 5.967387 1.097154 2.568597 3.360123 2.139898 3.207691 5.133127 5.585814 6.025552 6.836806 1.744995 0.000000 7.406032 6.828823 7.136588 2.116645 3.994413 2.531966 4.865835 3.335676 1.096892 2.694399 3.928463 2.159988 4.844109 3.812992 6.258266 4.468757 4.190583 3.557824 0.000000 8.027496 6.966966 7.889415 2.103219 4.430428 3.797825 5.966973 2.572049 1.097216 3.359733 3.222333 2.140402 5.586147 5.131934 6.837681 6.023681 3.557507 2.293954 1.744686 0.000000 7.529818 5.618006 6.672949 2.714740 3.941926 4.573678 5.916730 2.167476 3.218741 3.609278 1.095194 4.596841 5.128006 5.597149 5.958492 6.806238 3.075006 2.506218 3.572561 2.825394 0.000000 6.014188 3.914072 5.060081 2.756307 2.753076 4.186781 4.821451 2.177324 3.893051 3.027896 1.094437 5.150553 3.815532 4.885090 4.373070 6.255919 2.532184 3.066863 4.244299 3.955239 1.768208 0.000000 7.195102 4.875662 6.611481 3.401231 4.037688 5.430310 6.337077 2.157998 4.293096 4.189241 1.094556 5.390211 5.255997 6.321180 5.727765 7.702417 2.488297 2.453362 4.927451 3.977163 1.772799 1.769940 0.000000 7.468153 6.996637 8.247443 2.715293 4.568281 3.949677 5.917754 3.200815 2.167476 3.609957 4.586095 1.095138 5.593470 5.134054 6.799179 5.969041 3.542485 2.804935 3.075063 2.506252 4.733045 5.241742 5.190929 0.000000 6.819594 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2.502412 6.883013 6.009938 4.401894 7.386026 6.238596 3.836082 2.146079 4.789439 1.094416 6.967532 7.714635 5.504345 7.038870 7.581327 6.849213 8.390309 6.974694 5.415831 6.817741 1.773097 1.775418 0.000000 0.5583605 0.2594792 0.2077445 -14.01542 -14.01472 -10.07053 -10.01983 -10.00971 -9.99325 -9.93976 -9.93791 -9.89368 -9.88977 -9.88690 -9.19551 -9.19538 -9.19363 -7.02211 -7.02199 -7.02041 -7.00714 -7.00700 -7.00663 -7.00650 -7.00507 -7.00466 -0.98535 -0.90526 -0.88260 -0.85161 -0.83651 -0.76509 -0.76118 -0.71817 -0.69745 -0.68919 -0.65884 -0.61231 -0.58881 -0.55536 -0.53849 -0.53185 -0.48493 -0.45880 -0.45394 -0.44529 -0.42538 -0.41754 -0.40724 -0.40311 -0.38464 -0.38127 -0.36739 -0.35892 -0.35043 -0.34286 -0.33428 -0.32525 -0.32393 -0.31611 -0.30534 -0.29867 -0.29778 -0.29525 -0.29066 -0.26864 -0.26774 -0.25396 -0.22941 -0.22401 -0.20993 -0.10525 -0.06684 -0.05746 -0.02916 0.00065 0.06826 0.08287 0.08506 0.09463 0.10011 0.10436 0.11157 0.12344 0.13689 0.14368 0.14708 0.15514 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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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74387 1.22397 0.97480 1.01090 1.09350 0.90734 1.79681 1.80154 1.78898 0.22771 0.22719 0.22852 0.84889 0.91073 0.74747 0.81937 0.88245 0.62201 0.74386 1.22397 0.97492 1.01034 1.09617 0.89633 1.80377 1.78059 1.80297 0.22686 0.22943 0.22714 0.94093 0.63821 0.92821 0.92867 0.46655 0.92931 0.74387 1.22397 0.97479 1.01089 1.09349 0.90736 1.79545 1.80352 1.78837 0.22786 0.22698 0.22857 0.83114 0.93659 0.73967 0.79185 0.92767 0.60363 1.15914 0.83108 0.81904 0.70108 0.95280 0.96984 1.16794 0.03947 0.05358 0.40319 1.15966 0.83028 0.88699 0.71809 0.92565 1.15308 0.88764 -0.12899 0.27674 0.29410 1.15967 0.83029 0.88601 0.72634 1.09594 0.97945 0.89451 0.16425 -0.01058 0.29472 1.15971 0.83025 0.89312 0.71507 1.09933 0.97617 0.88481 0.17194 -0.04224 0.27484 1.17426 0.81427 0.73663 0.61198 0.97257 0.76138 0.92660 0.18141 0.06104 0.13733 1.17426 0.81426 0.73667 0.61015 0.80476 0.92690 0.92809 0.09537 0.14793 0.13674 1.17431 0.81424 0.78037 0.22948 0.87970 0.89347 0.80460 0.03259 0.14064 0.18573 1.17421 0.81434 0.72797 0.66847 0.93869 0.91313 0.87805 0.23397 0.19136 0.13448 1.17421 0.81434 0.72797 0.66767 0.93017 0.92216 0.87727 0.22653 0.20279 0.13248 1.17434 0.81409 0.77923 0.23143 0.89699 0.89843 0.78276 -0.14920 0.08429 0.21081 1.17443 0.81406 0.78937 0.30188 0.87260 0.94969 0.72900 0.19396 -0.03844 0.18757 1.17462 0.81360 0.69182 1.20225 0.88067 0.81039 0.78621 0.21488 0.19792 0.15793 1.17414 0.81426 0.72882 0.69360 0.95952 0.86937 0.93367 0.22883 0.14979 0.20647 0.51401 0.23048 0.51888 0.26259 0.51422 0.23441 0.51877 0.26109 0.51429 0.27389 0.51197 0.22947 0.51369 0.26599 0.51417 0.27041 0.51232 0.23372 0.51377 0.26670 0.50886 0.24936 0.50861 0.24779 0.50953 0.23301 -5.1642 -0.1689 0.1738 5.1698 -115.7184 -111.1971 -115.0382 -4.3608 0.7193 -0.3145 -1.7339 2.7875 -1.0536 -4.3608 0.7193 -0.3145 -227.4810 -69.9864 14.9851 -65.7228 -10.3403 6.2982 -52.5107 -23.5773 4.8973 1.7406 -4493.2059 -1872.0719 -612.5836 -161.3513 28.9219 -161.8697 -15.0633 26.0721 -2.9103 -1102.6676 -847.6664 -430.8241 1.4958 14.6152 -48.6208 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.4820999999999 AuxInfo=1/0/N:11,12,16,8,9,14,13,10,15,1,2,3,7,6,5,4/E:(1,2)(4,5)(10,11,12)/CRV:6.3,7.3,8.3,13.2,14.2,15.2/rA:29ClClClNN2N2N2CCC3CCC3C3CCHHHHHHHHHHHHH/rB:;;;;;;s4;s4;s4s5s6;s8;s9;s5s7;s6s7;s1s2s3s13;s14;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.015016 0.000000 3.034655 3.015494 0.000000 6.004119 5.003700 6.007263 0.000000 3.792879 2.929020 3.786299 2.356696 0.000000 5.149584 5.281311 5.165032 2.367333 2.443714 0.000000 3.135805 4.085234 3.143670 4.115646 2.424862 2.424346 0.000000 6.297371 4.660092 6.304009 1.485216 2.768334 3.740292 5.031060 0.000000 7.258803 6.479199 7.258143 1.483299 3.733989 2.793311 5.046015 2.551313 0.000000 4.864159 4.313873 4.869155 1.364559 1.391851 1.382683 2.751165 2.478515 2.475591 0.000000 6.959289 4.840069 6.315332 2.517686 3.409313 4.540992 5.638240 1.542714 3.393724 3.327052 0.000000 7.637558 7.214118 8.183136 2.514946 4.539156 3.448967 5.670768 3.382610 1.543139 3.330201 4.566663 0.000000 2.776808 2.825479 2.778571 3.548146 1.344435 2.716806 1.366625 4.112133 4.779412 2.303901 4.662857 5.498845 0.000000 4.380587 5.125529 4.393454 3.580469 2.747381 1.361920 1.376166 4.805118 4.154727 2.327186 5.514362 4.721134 2.305392 0.000000 1.866100 1.849078 1.866097 4.826662 2.470230 4.252614 2.452861 5.044009 6.173140 3.724531 5.416804 6.880089 1.536318 3.700220 0.000000 5.304535 6.504073 5.323514 4.821607 4.251746 2.454442 2.465736 6.163238 5.055525 3.707220 6.866109 5.450052 3.688625 1.504393 4.918078 0.000000 5.502248 3.801955 5.808853 2.108316 2.391647 3.953444 4.761492 1.101636 3.398840 2.604033 2.176127 4.002512 3.671546 4.799551 4.372540 6.240756 0.000000 7.139968 5.577730 7.374710 2.097360 3.756763 4.421679 5.939238 1.105684 2.610020 3.302526 2.192920 3.068566 5.084832 5.590136 6.029756 6.863192 1.790643 0.000000 7.358983 6.822520 7.131452 2.105455 3.951436 2.410272 4.778332 3.402128 1.101851 2.594696 4.021544 2.177639 4.777084 3.707222 6.255219 4.381256 4.200484 3.649647 0.000000 8.090410 6.960864 7.875871 2.097275 4.409691 3.775716 5.945432 2.616233 1.105627 3.298689 3.086665 2.192790 5.558010 5.121032 6.867209 6.035945 3.653495 2.462906 1.791320 0.000000 7.821947 5.837573 6.997842 2.781050 4.128395 4.739937 6.144254 2.203371 3.189099 3.736651 1.105244 4.486540 5.342976 5.817543 6.243077 7.036449 3.105156 2.576102 3.702218 2.595845 0.000000 6.360128 4.159619 5.364664 2.814100 2.964650 4.356158 5.058095 2.184896 3.892186 3.174151 1.103150 5.175458 4.051614 5.113948 4.677470 6.487527 2.495521 3.104387 4.299956 3.776087 1.794477 0.000000 7.461336 5.052682 6.887369 3.464663 4.182383 5.567962 6.515020 2.183958 4.311946 4.290784 1.105166 5.323343 5.420450 6.506068 5.960160 7.898065 2.532946 2.514528 5.041385 3.897305 1.788990 1.788367 0.000000 7.751764 7.138924 8.500616 2.781772 4.739898 4.171738 6.179487 3.174194 2.202698 3.748361 4.476175 1.105107 5.806158 5.407542 7.051821 6.280524 3.681008 2.572405 3.105707 2.571101 4.528663 5.222015 5.038909 0.000000 7.043609 7.048622 7.841751 2.804175 4.353007 3.008316 5.098119 3.869585 2.184793 3.172899 5.165892 1.103148 5.101282 4.115044 6.499643 4.722891 4.265289 3.747831 2.500974 3.104274 5.224865 5.613289 5.973324 1.793134 0.000000 8.669606 8.290328 9.137563 3.463176 5.565406 4.216612 6.545987 4.307758 2.185520 4.289833 5.333839 1.105214 6.488686 5.472174 7.911448 5.991232 5.027884 3.886826 2.532656 2.519420 5.062030 5.993683 6.074221 1.789008 1.789860 0.000000 6.264556 7.164350 5.889227 4.960305 4.753096 2.700748 3.251222 6.365376 4.960124 4.015588 6.923741 5.482669 4.364828 2.153522 5.657993 1.103482 6.618895 7.038364 4.100878 5.842300 6.923473 6.566386 8.002573 6.427120 4.888636 5.870768 0.000000 5.649571 7.061360 6.163910 5.083061 4.747368 2.812451 3.142399 6.454265 5.160829 4.088791 7.350178 5.235542 4.285018 2.150656 5.525328 1.105497 6.517402 7.018318 4.551584 6.205869 7.525816 7.105555 8.362469 6.052464 4.360303 5.707324 1.775655 0.000000 5.055949 6.587584 4.986745 5.693662 4.738641 3.363693 2.533071 6.948734 6.070475 4.470969 7.578626 6.502130 3.890326 2.146651 4.849010 1.099433 6.918165 7.723823 5.416885 7.035172 7.816233 7.078686 8.581504 7.287914 5.754772 7.078838 1.806778 1.795745 0.000000 0.5349603 0.2498608 0.2001596 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= 201 201 202 202 202 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9045 NPrTT= 43737 LenC2= 7881 LenP2D= 24507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.10D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 204 204 204 204 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1948.58403742370 -1948.16591236492 0.418125058776 -1948.63106905509 -0.465156690172 -1948.25941948883 0.371649566257 -1948.86405668605 -0.604637197219 -1948.88626336032 -0.022206674269 -1948.91078802350 -0.024524663182 -1948.91285565471 -0.002067631201 -1948.91297818823 -0.000122533524 -1948.91299172953 -0.000013541300 -1948.91303722727 -0.000045497743 -1948.91303676228 0.000000464996 -1948.91303777825 -0.000001015976 -1948.91303808515 -0.000000306902 -1948.91303821781 -0.000000132655 -1948.91303822186 -0.000000004050 -1948.91303822209 -0.000000000236 -1948.91303822216 -0.000000000063 -1948.91303822219 -0.000000000031 -1948.91303822 19 1.943417453846e+03 -7.663344588357e+03 2.241325317143e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283798. IVT= 153848 IEndB= 153848 NGot= 2818572288 MDV= 2572985351 LenX= 2572985351 LenY= 2572940810 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.03173724e+00 -6.64359086e-02 6.83593248e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 17 17 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009745487 -0.015664265 -0.021876686 -0.012228569 0.022865983 -0.002461978 0.011773752 -0.008849470 0.024650365 0.021461789 -0.010900839 0.000565570 0.017996047 0.013206598 -0.002309022 -0.006413491 -0.012551085 0.001914329 0.020344082 0.001074151 -0.000945125 0.003651710 0.010961487 -0.004164765 -0.006893381 -0.008085808 0.004196331 -0.056136774 0.026404324 -0.002054751 0.001892626 0.006357145 0.006918999 -0.004013174 -0.005017461 -0.006988335 -0.007968735 0.017918699 -0.003246270 -0.006782873 -0.035223862 0.006769317 0.014687820 0.010054297 -0.001973422 0.004129677 -0.006023170 0.003326335 0.006416217 -0.001810401 -0.001259217 -0.006660176 -0.004354568 -0.002313184 0.004937405 -0.004431070 0.001789037 0.000062981 0.008060184 0.002018660 -0.005275093 -0.001238515 0.004543358 0.005648204 -0.001496028 -0.000124141 -0.000408596 0.007397076 -0.000137272 -0.001324115 0.004924436 -0.004754074 0.004352494 -0.003942047 0.000309327 -0.006616916 -0.003519431 -0.000224527 -0.006100654 -0.002490143 0.002720814 -0.004651480 -0.004428135 -0.004006388 0.004373736 0.000801920 -0.000883284 0.056136774 0.011290588 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1948.92951388135 -1948.92953202571 -0.000018144362 -1948.92953083797 0.000001187739 -1948.92953234526 -0.000001507288 -1948.92953238539 -0.000000040128 -1948.92953239549 -0.000000010094 -1948.92953239677 -0.000000001285 -1948.92953239683 -0.000000000055 -1948.92953239684 -0.000000000010 -1948.92953240 9 1.942406528861e+03 -7.605443892431e+03 2.213122279379e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283798. IVT= 153848 IEndB= 153848 NGot= 2818572288 MDV= 2572985351 LenX= 2572985351 LenY= 2572940810 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.716240 -100.714805 -100.714747 -14.052515 -14.024114 -14.015197 -14.012315 -10.076857 -10.023473 -10.010022 -9.996013 -9.946719 -9.945181 -9.899614 -9.899506 -9.897057 -9.194986 -9.193418 -9.193358 -7.021834 -7.020213 -7.020156 -7.006698 -7.006184 -7.005202 -7.005145 -7.004754 -7.004691 -0.964513 -0.898976 -0.861628 -0.835011 -0.817879 -0.755762 -0.754814 -0.713779 -0.696085 -0.683258 -0.648620 -0.609136 -0.592653 -0.551114 -0.534842 -0.519936 -0.481401 -0.449001 -0.442935 -0.435227 -0.416554 -0.410939 -0.405767 -0.399862 -0.387671 -0.378196 -0.364379 -0.358983 -0.353343 -0.344746 -0.336172 -0.322794 -0.321638 -0.316883 -0.312795 -0.293985 -0.293312 -0.289510 -0.283482 -0.271431 -0.267374 -0.257205 -0.223111 -0.220376 -0.213191 -0.103769 -0.082695 -0.069458 -0.037566 -0.013167 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-0.18648 -0.00260 0.12273 -0.04938 -0.24435 -0.17208 -0.01717 -0.10611 0.36955 -0.04797 0.18269 -0.67843 -0.33124 0.39150 -0.47141 -0.71774 -0.80751 0.35056 0.33075 0.25695 0.00766 0.19305 1.10673 0.62307 -0.32313 -0.44317 0.19315 -0.62028 0.15780 0.06202 0.50705 0.10540 0.80278 1.77880 -0.11267 -0.07617 0.46596 0.13266 -0.02482 -0.13304 -0.03072 -0.29977 -0.00489 -0.01134 0.02579 0.02790 0.00434 -0.00385 -0.00521 0.00612 -0.01517 -0.06056 -0.00879 -0.00747 -0.05424 -0.01703 -0.00330 -0.00880 0.00284 -0.00151 0.01131 -0.12659 0.00908 -0.00831 0.00027 0.02582 0.01774 -0.01195 -0.00162 -0.00171 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74388 1.22396 0.97492 1.01110 1.09540 0.91215 1.79755 1.80027 1.78864 0.22784 0.22748 0.22873 0.85595 0.89230 0.74063 0.84918 0.87873 0.65084 0.74387 1.22396 0.97499 1.01057 1.09776 0.90309 1.80341 1.78060 1.80259 0.22702 0.22953 0.22725 0.93465 0.63657 0.92249 0.93386 0.50281 0.93127 0.74388 1.22396 0.97492 1.01110 1.09534 0.91223 1.79619 1.80310 1.78717 0.22799 0.22717 0.22889 0.83815 0.92938 0.72138 0.82357 0.93492 0.62046 1.15918 0.83105 0.82068 0.71166 0.95628 0.96747 1.15514 0.04342 0.06722 0.39888 1.15971 0.83028 0.88618 0.73497 0.91194 1.14218 0.88811 -0.10796 0.28994 0.30355 1.15971 0.83032 0.88329 0.74374 1.08824 0.96198 0.89451 0.18821 0.01336 0.30633 1.15978 0.83023 0.89247 0.74201 1.08896 0.95685 0.88073 0.19810 -0.02925 0.28692 1.17432 0.81426 0.73616 0.63298 0.97771 0.74033 0.91415 0.17931 0.05539 0.13103 1.17432 0.81426 0.73580 0.63145 0.79029 0.92641 0.91610 0.08594 0.15140 0.12968 1.17438 0.81428 0.78043 0.24125 0.87303 0.87924 0.79578 0.02980 0.13051 0.19098 1.17425 0.81438 0.72687 0.67831 0.93289 0.90349 0.87215 0.23117 0.18631 0.14059 1.17425 0.81437 0.72693 0.67752 0.91893 0.91921 0.86981 0.21336 0.20885 0.13667 1.17441 0.81415 0.77842 0.26781 0.88363 0.88422 0.77639 -0.14045 0.09456 0.21176 1.17453 0.81410 0.79025 0.32235 0.85319 0.93593 0.72051 0.18005 -0.04933 0.19359 1.17484 0.81358 0.69972 1.16729 0.85331 0.77789 0.75120 0.18088 0.17874 0.16488 1.17417 0.81429 0.72728 0.70987 0.95687 0.85896 0.92911 0.22686 0.14574 0.20717 0.50960 0.22672 0.51569 0.27232 0.50987 0.23222 0.51556 0.27035 0.51028 0.28061 0.50835 0.24089 0.50869 0.26965 0.51024 0.27765 0.50874 0.24505 0.50876 0.27066 0.50492 0.25512 0.50384 0.25445 0.50662 0.23710 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl Cl N N N N C C C C C C C C C H H H H H H H H H H H H H 0.100459 0.113703 0.100195 -0.110996 -0.038904 -0.069689 -0.006808 -0.355631 -0.355652 0.090332 -0.660405 -0.659904 0.255089 0.064810 -0.762333 -0.750323 0.263677 0.211995 0.257909 0.214090 0.209118 0.250755 0.221657 0.212111 0.246211 0.220580 0.239964 0.241706 0.256282 0.00000 -2.24331211e+00 -1.86013789e-02 6.63933159e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7019 -0.0473 0.1688 5.7046 -116.0825 -110.1303 -115.3901 -4.4160 0.7951 -0.2341 -2.2148 3.7373 -1.5225 -4.4160 0.7951 -0.2341 -246.3350 -67.8882 15.1312 -70.4242 -10.7061 5.8689 -57.2323 -22.0607 5.7286 1.3157 -4714.6363 -1908.2352 -637.3991 -129.7664 35.3323 -137.2166 -9.5270 28.8846 5.0268 -1146.5980 -883.4653 -443.9126 5.7252 12.7681 -41.8964 0 -1948.9295324 8.288E-9 8.122E-5 -1.6466801,2.7786132,-1.1319332,-3.2831791,0.5911513,-0.1740596 C01 [X(C9H13Cl3N4)] -2.2433121 -0.0186014 0.0663933 @ 0.000035992 0.000005353 -0.000019821 0.000004502 0.000071082 -0.000019329 0.000022940 0.000015265 0.000029776 -0.000214942 0.000098884 0.000032868 -0.000126811 -0.000085547 0.000063049 -0.000139633 -0.000058247 -0.000050085 -0.000066503 0.000086717 -0.000191003 0.000061932 -0.000184973 0.000021736 0.000163559 0.000027930 -0.000008676 0.000177645 0.000116580 -0.000177425 -0.000018219 0.000027490 0.000012734 -0.000019102 -0.000034525 -0.000018062 0.000044504 -0.000055626 0.000052791 0.000129997 0.000021745 0.000458708 -0.000022589 -0.000054894 -0.000016940 -0.000032442 -0.000005221 -0.000092816 0.000010996 0.000028446 -0.000009208 -0.000017534 -0.000021366 -0.000007207 -0.000002276 -0.000003923 -0.000005014 -0.000021176 0.000012503 0.000015541 -0.000011549 0.000003857 0.000008215 0.000009636 -0.000006907 0.000001953 -0.000005688 0.000003278 -0.000026737 -0.000000154 0.000002662 -0.000015064 0.000012014 -0.000016199 -0.000009112 -0.000000221 -0.000004410 0.000015782 -0.000016855 0.000043390 -0.000029855 0.000024986 -0.000050515 -0.000011500 0.000016993 0.000017170 -0.000005296 270.4820999999999 AuxInfo=1/0/N:11,12,16,8,9,14,13,10,15,1,2,3,7,6,5,4/E:(1,2)(4,5)(10,11,12)/CRV:6.3,7.3,8.3,13.2,14.2,15.2/rA:29ClClClNN2N2N2CCC3CCC3C3CCHHHHHHHHHHHHH/rB:;;;;;;s4;s4;s4s5s6;s8;s9;s5s7;s6s7;s1s2s3s13;s14;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000032667 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H13Cl3N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.4820999999999 0 1 AuxInfo=1/0/N:11,12,16,8,9,14,13,10,15,1,2,3,7,6,5,4/E:(1,2)(4,5)(10,11,12)/CRV:6.3,7.3,8.3,13.2,14.2,15.2/rA:29ClClClNN2N2N2CCC3CCC3C3CCHHHHHHHHHHHHH/rB:;;;;;;s4;s4;s4s5s6;s8;s9;s5s7;s6s7;s1s2s3s13;s14;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26252.inp" -scrdir="/scratch/" chk=000032667-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000032667 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 35 35 35 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 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 3 3 3 2 2 2 2 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 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| 0.000430 0.000097 0.097219 0.031191 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.544069e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1500.9855521968 210 472 210 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.4820999999999 AuxInfo=1/0/N:11,12,16,8,9,14,13,10,15,1,2,3,7,6,5,4/E:(1,2)(4,5)(10,11,12)/CRV:6.3,7.3,8.3,13.2,14.2,15.2/rA:29ClClClNN2N2N2CCC3CCC3C3CCHHHHHHHHHHHHH/rB:;;;;;;s4;s4;s4s5s6;s8;s9;s5s7;s6s7;s1s2s3s13;s14;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.015016 0.000000 3.034655 3.015494 0.000000 6.004119 5.003699 6.007263 0.000000 3.792879 2.929020 3.786299 2.356696 0.000000 5.149585 5.281312 5.165033 2.367333 2.443714 0.000000 3.135805 4.085234 3.143671 4.115646 2.424861 2.424346 0.000000 6.297371 4.660091 6.304009 1.485215 2.768334 3.740292 5.031060 0.000000 7.258803 6.479198 7.258143 1.483298 3.733988 2.793310 5.046014 2.551312 0.000000 4.864159 4.313873 4.869156 1.364559 1.391851 1.382683 2.751165 2.478515 2.475591 0.000000 6.959289 4.840068 6.315333 2.517686 3.409313 4.540993 5.638240 1.542714 3.393723 3.327053 0.000000 7.637558 7.214118 8.183136 2.514945 4.539156 3.448967 5.670768 3.382610 1.543139 3.330201 4.566662 0.000000 2.776808 2.825479 2.778572 3.548146 1.344434 2.716806 1.366625 4.112133 4.779411 2.303901 4.662857 5.498845 0.000000 4.380587 5.125528 4.393454 3.580469 2.747380 1.361920 1.376165 4.805118 4.154726 2.327185 5.514362 4.721135 2.305391 0.000000 1.866100 1.849078 1.866097 4.826663 2.470230 4.252615 2.452862 5.044009 6.173139 3.724531 5.416804 6.880090 1.536319 3.700220 0.000000 5.304534 6.504072 5.323514 4.821607 4.251745 2.454441 2.465735 6.163238 5.055525 3.707219 6.866108 5.450052 3.688625 1.504393 4.918078 0.000000 5.502248 3.801955 5.808854 2.108316 2.391648 3.953445 4.761493 1.101636 3.398840 2.604034 2.176127 4.002512 3.671546 4.799552 4.372540 6.240756 0.000000 7.139968 5.577730 7.374711 2.097360 3.756764 4.421679 5.939238 1.105684 2.610020 3.302526 2.192920 3.068565 5.084832 5.590136 6.029756 6.863192 1.790643 0.000000 7.358983 6.822519 7.131452 2.105455 3.951435 2.410271 4.778332 3.402128 1.101852 2.594696 4.021544 2.177639 4.777083 3.707222 6.255219 4.381255 4.200484 3.649647 0.000000 8.090410 6.960864 7.875871 2.097276 4.409691 3.775716 5.945431 2.616233 1.105627 3.298689 3.086665 2.192789 5.558009 5.121032 6.867209 6.035944 3.653495 2.462906 1.791320 0.000000 7.821947 5.837573 6.997842 2.781050 4.128395 4.739938 6.144254 2.203371 3.189099 3.736651 1.105244 4.486539 5.342977 5.817544 6.243078 7.036449 3.105157 2.576103 3.702219 2.595845 0.000000 6.360128 4.159618 5.364663 2.814100 2.964650 4.356158 5.058095 2.184896 3.892185 3.174151 1.103150 5.175457 4.051613 5.113947 4.677469 6.487526 2.495521 3.104387 4.299956 3.776087 1.794477 0.000000 7.461336 5.052681 6.887369 3.464663 4.182383 5.567963 6.515019 2.183957 4.311946 4.290784 1.105165 5.323343 5.420450 6.506068 5.960160 7.898065 2.532946 2.514528 5.041385 3.897304 1.788989 1.788368 0.000000 7.751763 7.138923 8.500616 2.781771 4.739898 4.171738 6.179487 3.174194 2.202698 3.748361 4.476175 1.105107 5.806157 5.407542 7.051821 6.280523 3.681008 2.572404 3.105707 2.571101 4.528663 5.222014 5.038909 0.000000 7.043609 7.048622 7.841751 2.804174 4.353006 3.008316 5.098118 3.869584 2.184793 3.172899 5.165892 1.103148 5.101282 4.115044 6.499643 4.722891 4.265289 3.747831 2.500975 3.104274 5.224865 5.613289 5.973324 1.793134 0.000000 8.669605 8.290328 9.137562 3.463176 5.565406 4.216611 6.545986 4.307758 2.185520 4.289833 5.333840 1.105214 6.488686 5.472174 7.911448 5.991231 5.027884 3.886826 2.532656 2.519420 5.062030 5.993683 6.074220 1.789008 1.789859 0.000000 6.264556 7.164350 5.889227 4.960305 4.753095 2.700747 3.251223 6.365376 4.960124 4.015588 6.923741 5.482669 4.364828 2.153522 5.657994 1.103482 6.618895 7.038364 4.100877 5.842299 6.923473 6.566386 8.002573 6.427120 4.888636 5.870768 0.000000 5.649571 7.061361 6.163911 5.083062 4.747368 2.812451 3.142399 6.454265 5.160829 4.088791 7.350179 5.235542 4.285018 2.150657 5.525329 1.105498 6.517403 7.018318 4.551584 6.205869 7.525817 7.105555 8.362469 6.052464 4.360303 5.707324 1.775655 0.000000 5.055948 6.587583 4.986745 5.693661 4.738640 3.363692 2.533071 6.948733 6.070474 4.470968 7.578625 6.502130 3.890325 2.146651 4.849010 1.099432 6.918165 7.723823 5.416884 7.035171 7.816233 7.078685 8.581504 7.287913 5.754771 7.078837 1.806778 1.795746 0.000000 C9H13Cl3N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.4820999999999 AuxInfo=1/0/N:11,12,16,8,9,14,13,10,15,1,2,3,7,6,5,4/E:(1,2)(4,5)(10,11,12)/CRV:6.3,7.3,8.3,13.2,14.2,15.2/rA:29ClClClNN2N2N2CCC3CCC3C3CCHHHHHHHHHHHHH/rB:;;;;;;s4;s4;s4s5s6;s8;s9;s5s7;s6s7;s1s2s3s13;s14;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5349603 0.2498608 0.2001596 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= 9045 NPrTT= 43737 LenC2= 7881 LenP2D= 24507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 2.10D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 204 204 204 204 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1948.61305781244 -1947.66791439817 0.945143414272 -1948.52988422400 -0.861969825832 -1948.90426304067 -0.374378816668 -1948.91070763614 -0.006444595469 -1948.92782120282 -0.017113566681 -1948.92922325697 -0.001402054153 -1948.92939624371 -0.000172986736 -1948.92950530721 -0.000109063499 -1948.92951016590 -0.000004858697 -1948.92951280859 -0.000002642690 -1948.92953480681 -0.000021998219 -1948.92953550550 -0.000000698687 -1948.92953538069 0.000000124808 -1948.92953556153 -0.000000180838 -1948.92953557300 -0.000000011476 -1948.92953557358 -0.000000000571 -1948.92953557366 -0.000000000081 -1948.92953557370 -0.000000000044 -1948.92953557368 0.000000000025 -1948.92953557 20 1.942406705429e+03 -7.605444368328e+03 2.213122575129e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250284142. IVT= 154192 IEndB= 154192 NGot= 2818572288 MDV= 2572985007 LenX= 2572985007 LenY= 2572940466 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= 22155 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 2818571784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138699. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.11D-14 1.11D-09 XBig12= 3.33D+02 1.15D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.11D-14 1.11D-09 XBig12= 1.46D+02 2.75D+00. 87 vectors produced by pass 2 Test12= 1.11D-14 1.11D-09 XBig12= 5.35D-01 8.80D-02. 87 vectors produced by pass 3 Test12= 1.11D-14 1.11D-09 XBig12= 7.66D-04 4.13D-03. 61 vectors produced by pass 4 Test12= 1.11D-14 1.11D-09 XBig12= 3.57D-07 5.65D-05. 12 vectors produced by pass 5 Test12= 1.11D-14 1.11D-09 XBig12= 3.49D-11 8.53D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.11D-09 XBig12= 6.45D-15 7.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 424 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.144 15.195 173.469 -3.065 -1.948 115.693 331.391 51.771 323.605 -4.872 -11.657 206.318 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1369.400S 2017-04-30T20:08:50.000+02:00 -100.71623 -100.71481 -100.71474 -14.05251 -14.02410 -14.01520 -14.01231 -10.07685 -10.02347 -10.01002 -9.99601 -9.94672 -9.94518 -9.89962 -9.89950 -9.89706 -9.19497 -9.19342 -9.19336 -7.02182 -7.02022 -7.02015 -7.00669 -7.00617 -7.00520 -7.00514 -7.00475 -7.00469 -0.96451 -0.89898 -0.86163 -0.83501 -0.81788 -0.75576 -0.75481 -0.71378 -0.69608 -0.68326 -0.64862 -0.60914 -0.59265 -0.55111 -0.53484 -0.51993 -0.48140 -0.44900 -0.44293 -0.43523 -0.41655 -0.41094 -0.40576 -0.39986 -0.38767 -0.37819 -0.36438 -0.35898 -0.35334 -0.34475 -0.33617 -0.32279 -0.32164 -0.31688 -0.31280 -0.29398 -0.29331 -0.28951 -0.28348 -0.27143 -0.26737 -0.25720 -0.22311 -0.22037 -0.21319 -0.10377 -0.08269 -0.06946 -0.03756 -0.01316 0.05977 0.07728 0.08092 0.08284 0.09276 0.09811 0.10345 0.11996 0.13425 0.13548 0.13922 0.14364 0.15459 0.16190 0.16607 0.17030 0.17776 0.18332 0.18500 0.19515 0.19932 0.20471 0.21164 0.22681 0.23029 0.24966 0.25003 0.25929 0.27017 0.27833 0.28326 0.28831 0.29252 0.30341 0.31736 0.32759 0.33019 0.34152 0.35275 0.36472 0.36811 0.37779 0.39517 0.40607 0.41794 0.42421 0.43431 0.43652 0.44114 0.47551 0.48266 0.48746 0.50704 0.54028 0.54311 0.55627 0.57025 0.59307 0.60855 0.62889 0.64006 0.65882 0.66754 0.69306 0.70426 0.71590 0.72211 0.73051 0.74118 0.74942 0.77693 0.77895 0.79799 0.81841 0.84338 0.86674 0.87324 0.88678 0.91374 0.93393 0.94607 0.95662 0.96956 1.00251 1.02491 1.05136 1.05768 1.06234 1.07317 1.08763 1.09108 1.10513 1.11954 1.12118 1.16131 1.16682 1.21311 1.24416 1.28031 1.34749 1.41452 1.42960 1.50181 1.52148 5.85726 5.86120 5.88370 5.89319 5.89496 5.90584 5.90630 5.90764 5.91758 8.62546 8.69416 8.74609 22.39007 22.43257 22.43904 22.51079 22.52128 22.53139 22.61071 22.62511 22.63483 31.46383 31.50987 31.54985 31.55675 217.50569 217.57158 217.63152 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl Cl N N N N C C C C C C C C C H H H H H H H H H H H H H 0.100478 0.113694 0.100213 -0.111002 -0.038907 -0.069702 -0.006785 -0.355573 -0.355595 0.090301 -0.660374 -0.659981 0.255085 0.064792 -0.762340 -0.750305 0.263661 0.211985 0.257893 0.214084 0.209104 0.250730 0.221650 0.212135 0.246226 0.220593 0.239960 0.241696 0.256285 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 Cl Cl Cl N N N N C C C C C C C C C 0.100478 0.113694 0.100213 -0.111002 -0.038907 -0.069702 -0.006785 0.120073 0.116383 0.090301 0.021109 0.018971 0.255085 0.064792 -0.762340 -0.012365 0.00000 -2.24025626e+00 -1.30738257e-01 -3.84115314e-02 1.93144400e+02 1.51946353e+01 1.73469113e+02 -3.06507290e+00 -1.94839306e+00 1.15692734e+02 -41.5203 -8.8212 -5.1489 -0.0016 0.0012 0.0021 2.5816 10.8632 38.9364 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -41.4254 7.8821 38.8125 42.7012 57.9017 88.3331 96.5809 112.6483 168.4832 170.8787 192.2522 209.4970 214.8495 218.7690 221.9299 258.8836 284.5992 292.2296 315.3807 360.0315 377.3441 391.5666 489.1792 536.2065 556.5876 578.1365 593.1916 652.8606 695.0090 748.3563 754.2345 772.8762 776.5910 822.4183 832.9712 899.8046 930.9758 960.9735 988.4345 1015.0037 1051.7921 1070.6645 1076.3826 1083.7322 1097.9512 1179.3932 1193.7612 1214.5559 1284.6378 1298.6849 1322.5858 1348.9864 1359.4204 1363.0965 1384.5872 1386.5420 1396.0682 1418.0447 1456.2665 1457.7483 1460.0540 1467.0351 1468.3990 1470.4330 1481.3143 1483.1658 1497.7604 1572.3611 2988.0421 2988.2553 3000.1666 3010.9256 3016.0344 3075.7603 3076.7489 3083.8907 3090.7995 3091.4618 3104.1752 3106.1438 3137.5521 1.0223 10.8547 2.9593 3.5457 2.7405 4.4487 7.9014 4.6967 4.1902 5.0578 4.5495 2.2784 4.4325 1.4826 3.6702 1.7355 6.0545 15.0861 3.2119 5.4743 2.9766 4.8582 4.3475 3.7112 4.2732 4.4806 4.9678 6.8604 7.9559 9.5703 9.3241 1.3851 1.1781 9.7532 2.5459 10.5491 2.2897 2.4978 4.7522 2.3772 1.6511 2.3723 2.0778 1.8703 1.7878 5.8479 2.3451 3.8245 2.1245 1.3434 2.1977 1.2537 3.2421 1.2945 1.2117 1.2333 1.4876 3.2772 1.0767 1.0684 1.1299 1.3090 1.0979 1.0506 1.0575 1.0584 6.8264 4.8923 1.0356 1.0355 1.0386 1.0636 1.0638 1.0997 1.0996 1.0955 1.0983 1.0982 1.1027 1.1030 1.1003 0.0010 0.0004 0.0026 0.0038 0.0054 0.0205 0.0434 0.0351 0.0701 0.0870 0.0991 0.0589 0.1206 0.0418 0.1065 0.0685 0.2889 0.7591 0.1882 0.4181 0.2497 0.4389 0.6129 0.6287 0.7799 0.8824 1.0299 1.7228 2.2642 3.1578 3.1251 0.4875 0.4186 3.8867 1.0407 5.0323 1.1693 1.3590 2.7355 1.4429 1.0762 1.6023 1.4184 1.2942 1.2698 4.7925 1.9690 3.3240 2.0657 1.3349 2.2650 1.3442 3.5301 1.4171 1.3687 1.3970 1.7082 3.8826 1.3453 1.3377 1.4192 1.6598 1.3947 1.3384 1.3672 1.3718 9.0225 7.1264 5.4475 5.4479 5.5078 5.6810 5.7013 6.1296 6.1327 6.1386 6.1816 6.1838 6.2603 6.2702 6.3816 0.6448 0.0127 0.0690 0.0056 0.0790 1.6781 0.3529 0.9398 3.1354 0.1047 1.1016 0.0895 0.8357 0.2557 0.0717 0.0972 0.9126 0.1501 0.0185 3.3701 1.4236 1.8589 10.5871 1.7768 4.0054 23.3290 41.3693 42.1869 53.9527 121.7341 90.3897 48.6157 3.7482 1.4297 5.1528 23.1129 0.2002 3.2617 22.7894 26.3791 8.4998 2.8700 9.0496 26.2716 11.2018 38.3391 4.7457 4.9023 57.7031 18.4859 10.4132 5.9744 22.6966 31.9458 2.5104 37.0113 38.3984 298.6136 30.6465 16.9021 38.6550 76.1440 12.7421 5.0929 6.7530 19.2560 265.1792 608.8347 23.6451 27.8479 4.4022 28.7903 49.8467 15.2400 4.3892 9.4010 38.0906 25.9016 9.3642 43.2813 7.8195 17 17 17 7 7 7 7 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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