Gaussian 09 GINC-KIMIK2034 CBGUSER 000149483 EM64L-G09RevD.01 30-Jul-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 210.12529999999992 0 1 AuxInfo=1/0/N:15,16,11,12,9,10,13,8,7,14,4,6,5,1,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1,16.1/rA:27O1O1O1NNN2C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s3s5;s4;;s7;s7;s8s9;s8s10;s1s8;s2s4s5;s13;s5;s9;s10;s11;s12;s4;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22316.inp" -scrdir="/scratch/" chk=000149483.chk nprocshared=4 mem=7GB #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 000149483 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 4 4 5 5 5 7 7 8 8 8 9 9 10 10 11 12 13 15 15 15 16 16 16 13 14 6 7 14 21 6 14 16 9 10 11 12 13 11 17 12 18 19 20 15 22 23 24 25 26 27 1.2473 1.2332 1.2357 1.395 1.4132 1.0153 1.4921 1.4121 1.4584 1.3949 1.3949 1.3947 1.395 1.4543 1.3948 1.0872 1.3949 1.08 1.0855 1.087 1.5249 1.0931 1.093 1.0948 1.0942 1.0942 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 14 6 6 14 3 4 4 9 11 11 12 7 7 11 7 7 12 8 8 9 8 8 10 1 1 8 2 2 4 13 13 13 22 22 23 5 5 5 25 25 26 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 21 21 14 16 16 5 9 10 10 12 13 13 11 17 17 12 18 18 9 19 19 10 20 20 8 15 15 4 5 5 22 23 24 23 24 24 25 26 27 26 27 27 128.525 114.1383 117.3367 120.8954 118.2159 120.8887 113.6407 119.983 120.0192 119.9978 120.0 120.0129 119.9871 120.0031 120.7787 119.2182 119.9947 124.8222 115.1831 120.0026 122.4009 117.5965 120.0018 121.2825 118.7157 121.4602 118.2653 120.2746 123.5349 121.2213 115.2438 110.235 110.2409 109.0772 111.249 107.9827 107.9754 109.0689 109.0634 111.53 109.9886 108.5833 108.5956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 21 21 7 7 21 21 14 16 6 6 16 16 6 6 6 14 14 14 4 4 10 10 4 4 9 9 12 12 13 13 11 11 13 13 11 11 12 12 7 7 17 17 7 7 18 18 1 1 1 8 8 8 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 7 7 7 7 14 14 14 14 6 6 14 14 14 14 16 16 16 16 16 16 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 15 15 9 10 9 10 2 5 2 5 3 3 2 4 2 4 25 26 27 25 26 27 11 17 11 17 12 18 12 18 9 19 9 19 10 20 10 20 1 15 1 15 8 19 8 19 8 20 8 20 22 23 24 22 23 24 179.9989 -0.0486 0.0233 179.9759 0.0253 179.9995 -179.9998 -0.0255 179.9982 -0.004 -179.9993 0.0258 0.003 -179.972 60.0735 -60.0667 179.9976 -119.9287 119.9311 -0.0046 179.9621 -0.0332 0.0095 -179.9858 -179.9526 0.0295 0.0 179.9821 0.019 179.9863 -179.9456 0.0217 -0.0095 -179.9929 179.9551 -0.0283 179.977 0.0034 0.0124 -179.9612 -0.019 -179.9879 179.9764 0.0075 0.0 179.9838 -179.9837 0.0001 -118.3686 118.4282 0.0325 61.6058 -61.5973 -179.993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 162 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6038 LenP2D= 20143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.01D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00437 0.00812 0.00917 0.01000 0.01371 0.01516 0.01519 0.01529 0.01640 0.01758 0.01907 0.02035 0.02156 0.02156 0.02156 0.02156 0.02156 0.02158 0.02158 0.04230 0.06846 0.07251 0.07579 0.07768 0.13634 0.13969 0.16000 0.16000 0.16000 0.16000 0.16003 0.16037 0.16090 0.16103 0.16367 0.17030 0.21819 0.22828 0.22993 0.23820 0.24192 0.25000 0.25001 0.25062 0.25216 0.25284 0.26801 0.29820 0.34282 0.34332 0.34360 0.34463 0.34477 0.34612 0.35148 0.35171 0.35219 0.35449 0.36665 0.36871 0.38064 0.40072 0.42197 0.42530 0.43831 0.45215 0.45790 0.46475 0.46510 0.48039 0.52257 0.53949 0.79935 0.85125 0.85610 RFO step: Lambda=-2.98726195D-06. 1 2 3 0.00120306 0.00000102 0.00000000 0.00000066 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 2.39407 2.37720 2.41288 2.67902 2.60898 1.94499 2.63672 2.75738 2.78148 2.68745 2.68878 2.68536 2.68598 2.83580 2.65457 2.07274 2.65371 2.06214 2.06825 2.06926 2.88384 2.09006 2.09006 2.07867 2.08502 2.08502 2.07553 2.23013 2.05803 1.99502 2.04242 2.12997 2.11079 1.99736 2.03981 2.15263 2.09074 2.06699 2.14233 2.07387 2.09871 2.08959 2.09489 2.07996 2.09023 2.11299 2.10556 2.10198 2.07564 2.12440 2.05447 2.10432 2.10557 2.10246 2.07515 2.22932 2.09225 1.96161 1.93981 1.93983 1.90263 1.87659 1.90213 1.90214 1.91757 1.91756 1.87828 1.88863 1.93101 1.93101 3.14157 -0.00005 -0.00003 3.14154 -0.00003 -3.14148 3.14156 0.00011 3.13924 -0.00234 -3.14150 -0.00004 0.00009 3.14155 1.03793 -1.03798 3.14157 -2.10365 2.10362 -0.00001 3.14157 -0.00001 0.00001 -3.14158 -3.14157 0.00002 -0.00001 3.14159 0.00000 3.14157 -3.14158 -0.00001 0.00000 -3.14158 3.14158 0.00000 3.14146 0.00006 -0.00011 -3.14152 0.00000 -3.14158 3.14158 0.00001 0.00000 3.14159 3.14159 -0.00001 -2.09673 2.09709 0.00016 1.04467 -1.04469 3.14157 0.00047 -0.00028 0.00028 0.00005 0.00017 0.00015 0.00063 0.00036 0.00000 0.00024 0.00017 0.00014 0.00028 0.00008 -0.00003 0.00010 0.00004 0.00010 0.00016 0.00009 0.00012 0.00007 0.00007 0.00021 0.00006 0.00006 0.00024 0.00000 0.00001 -0.00001 0.00008 -0.00006 -0.00003 0.00025 -0.00021 0.00024 -0.00003 -0.00006 -0.00002 0.00008 0.00004 0.00007 -0.00011 -0.00002 0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00004 0.00005 -0.00009 -0.00002 0.00017 -0.00014 0.00036 -0.00020 -0.00016 0.00001 0.00002 -0.00020 -0.00002 0.00010 0.00010 0.00003 0.00001 -0.00018 -0.00001 0.00007 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00010 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00010 0.00034 -0.00053 0.00001 0.00019 -0.00004 0.00148 -0.00077 -0.00031 0.00021 0.00011 0.00009 0.00004 0.00005 -0.00018 0.00003 -0.00012 0.00000 0.00007 0.00006 -0.00012 0.00003 0.00003 0.00004 0.00003 0.00003 0.00012 0.00010 -0.00014 0.00003 -0.00002 -0.00042 0.00044 0.00033 -0.00039 0.00049 -0.00010 -0.00009 0.00014 -0.00005 0.00010 -0.00007 -0.00003 -0.00006 -0.00035 0.00040 -0.00001 -0.00013 0.00015 0.00016 -0.00016 0.00001 -0.00005 0.00012 -0.00007 -0.00012 -0.00017 0.00029 -0.00007 -0.00007 0.00002 -0.00020 0.00017 0.00017 0.00008 0.00008 -0.00006 -0.00012 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00213 0.00214 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00003 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00017 0.00000 -0.00016 0.00019 0.00002 0.00039 -0.00064 0.00061 -0.00004 0.00016 0.00032 0.00050 0.00125 0.00030 0.00023 0.00015 0.00015 0.00048 0.00003 0.00007 0.00021 0.00017 0.00026 0.00035 0.00016 0.00049 0.00014 0.00014 0.00051 0.00011 0.00012 0.00052 -0.00036 0.00024 0.00012 0.00023 0.00017 -0.00040 -0.00005 -0.00019 0.00016 0.00004 -0.00007 -0.00028 0.00035 0.00001 0.00057 -0.00057 -0.00002 0.00054 -0.00051 0.00006 0.00013 -0.00019 -0.00001 0.00057 -0.00057 -0.00003 0.00048 -0.00045 0.00128 -0.00044 -0.00084 0.00013 0.00015 -0.00113 0.00010 0.00040 0.00039 0.00001 0.00003 -0.00081 0.00011 0.00033 0.00034 0.00000 0.00003 0.00001 0.00004 0.00016 -0.00028 0.00015 -0.00029 0.00023 0.00019 -0.00025 0.00015 -0.00022 0.00018 0.00011 -0.00004 0.00003 0.00008 -0.00008 -0.00001 0.00003 0.00002 0.00000 -0.00002 -0.00003 -0.00003 0.00000 0.00001 0.00001 0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00039 -0.00034 0.00038 -0.00034 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00019 -0.00050 -0.00035 0.00053 0.00022 0.00037 0.00049 -0.00030 0.00008 -0.00003 0.00035 0.00028 0.00198 0.00049 -0.00001 0.00045 0.00026 0.00024 0.00052 0.00009 -0.00011 0.00024 0.00005 0.00027 0.00042 0.00022 0.00037 0.00017 0.00017 0.00055 0.00014 0.00015 0.00064 -0.00026 0.00011 0.00015 0.00021 -0.00025 0.00004 0.00028 -0.00058 0.00065 -0.00006 -0.00016 -0.00014 0.00030 0.00011 0.00050 -0.00060 -0.00008 0.00019 -0.00011 0.00005 0.00000 -0.00005 0.00015 0.00041 -0.00056 -0.00008 0.00060 -0.00051 0.00116 -0.00061 -0.00055 0.00005 0.00007 -0.00111 -0.00010 0.00056 0.00056 0.00009 0.00011 -0.00087 -0.00002 0.00034 0.00035 -0.00001 0.00002 0.00000 0.00003 0.00017 -0.00028 0.00015 -0.00030 0.00236 0.00233 -0.00024 0.00017 -0.00022 0.00019 0.00009 -0.00001 0.00003 0.00007 -0.00004 0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00002 0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00039 -0.00034 0.00038 -0.00035 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00036 -0.00032 -0.00035 0.00037 0.00041 0.00039 2.39455 2.37690 2.41296 2.67900 2.60933 1.94527 2.63870 2.75787 2.78147 2.68789 2.68904 2.68560 2.68650 2.83588 2.65445 2.07298 2.65376 2.06241 2.06867 2.06948 2.88421 2.09023 2.09023 2.07922 2.08517 2.08517 2.07617 2.22988 2.05814 1.99517 2.04263 2.12972 2.11083 1.99764 2.03923 2.15328 2.09068 2.06683 2.14218 2.07417 2.09881 2.09009 2.09429 2.07988 2.09042 2.11288 2.10561 2.10197 2.07560 2.12455 2.05488 2.10376 2.10549 2.10306 2.07464 2.23048 2.09165 1.96106 1.93986 1.93990 1.90152 1.87649 1.90270 1.90270 1.91766 1.91766 1.87741 1.88861 1.93135 1.93136 3.14155 -0.00003 -0.00003 3.14157 0.00013 3.14142 -3.14147 -0.00019 -3.14159 -0.00001 3.14145 0.00013 -0.00013 -3.14145 1.03802 -1.03799 -3.14158 -2.10359 2.10359 0.00000 -3.14158 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 0.00001 -3.14159 -3.14157 0.00001 -0.00001 3.14159 3.14158 -0.00001 -3.14133 -0.00028 0.00027 3.14132 -0.00001 3.14159 3.14159 0.00000 0.00001 3.14159 -3.14159 -0.00001 -2.09710 2.09676 -0.00019 1.04504 -1.04428 -3.14123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000633 0.000125 0.004493 0.001203 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.569563e-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 1 2 3 4 4 4 5 5 5 7 7 8 8 8 9 9 10 10 11 12 13 15 15 15 16 16 16 13 14 6 7 14 21 6 14 16 9 10 11 12 13 11 17 12 18 19 20 15 22 23 24 25 26 27 1.2669 1.258 1.2768 1.4177 1.3806 1.0292 1.3953 1.4591 1.4719 1.4221 1.4228 1.421 1.4214 1.5006 1.4047 1.0968 1.4043 1.0912 1.0945 1.095 1.5261 1.106 1.106 1.1 1.1033 1.1033 1.0983 -DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002 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 7 7 14 6 6 14 3 4 4 9 11 11 12 7 7 11 7 7 12 8 8 9 8 8 10 1 1 8 2 2 4 13 13 13 22 22 23 5 5 5 25 25 26 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 21 21 14 16 16 5 9 10 10 12 13 13 11 17 17 12 18 18 9 19 19 10 20 20 8 15 15 4 5 5 22 23 24 23 24 24 25 26 27 26 27 27 127.7773 117.9165 114.3062 117.022 122.0385 120.9394 114.4401 116.8725 123.3368 119.7907 118.4301 122.7462 118.8237 120.2471 119.7246 120.0284 119.1732 119.7615 121.0654 120.6399 120.4344 118.9256 121.7191 117.7124 120.5685 120.6405 120.4622 118.8973 127.7308 119.8773 112.3919 111.1426 111.1439 109.0126 107.5205 108.9842 108.9848 109.8687 109.8681 107.6177 108.2104 110.6388 110.6387 -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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 14 14 21 21 7 7 21 21 14 16 6 6 16 16 6 6 6 14 14 14 4 4 10 10 4 4 9 9 12 12 13 13 11 11 13 13 11 11 12 12 7 7 17 17 7 7 18 18 1 1 1 8 8 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 7 7 7 7 14 14 14 14 6 6 14 14 14 14 16 16 16 16 16 16 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 15 9 10 9 10 2 5 2 5 3 3 2 4 2 4 25 26 27 25 26 27 11 17 11 17 12 18 12 18 9 19 9 19 10 20 10 20 1 15 1 15 8 19 8 19 8 20 8 20 22 23 24 22 23 179.9985 -0.0031 -0.0015 179.9968 -0.002 180.0063 -180.0019 0.0064 -180.1347 -0.1343 180.0053 -0.0022 0.0049 -180.0026 59.469 -59.4718 -180.0011 -120.5305 120.5287 -0.0007 -180.001 -0.0007 0.0005 180.0009 180.0013 0.0013 -0.0004 -180.0004 -0.0001 -180.0013 -179.9992 -0.0004 0.0003 180.0006 179.9994 -0.0003 -180.0073 0.0034 -0.0064 180.0043 -0.0003 180.0009 179.9994 0.0005 0.0 179.9997 -180.0 -0.0003 -120.1341 120.1542 0.0093 59.8552 -59.8565 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 210.12529999999992 AuxInfo=1/0/N:15,16,11,12,9,10,13,8,7,14,4,6,5,1,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1,16.1/rA:27O1O1O1NNN2C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s3s5;s4;;s7;s7;s8s9;s8s10;s1s8;s2s4s5;s13;s5;s9;s10;s11;s12;s4;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.898647 0.000000 10.388122 4.593028 0.000000 6.379266 2.333121 4.009695 0.000000 8.549348 2.306514 2.287387 2.386052 0.000000 9.156097 3.659297 1.235679 2.780955 1.492145 0.000000 5.009151 2.964030 5.385349 1.394987 3.732205 4.150854 0.000000 2.358809 5.210474 8.156076 4.184766 6.486666 6.920480 2.789779 0.000000 4.772816 4.345191 6.042882 2.415935 4.780294 4.831588 1.394934 2.415840 0.000000 4.199869 2.805690 6.344145 2.416320 4.368247 5.142696 1.394868 2.416146 2.416013 0.000000 3.607801 5.297349 7.434784 3.690506 6.076558 6.218990 2.416060 1.394688 1.394848 2.789811 0.000000 2.806150 4.129618 7.681690 3.690765 5.758086 6.463692 2.415979 1.394960 2.789646 1.394939 2.415905 0.000000 1.247297 6.549187 9.604806 5.639024 7.932272 8.369570 4.244037 1.454258 3.746614 3.746688 2.467599 2.467513 0.000000 7.170533 1.233190 3.584938 1.413205 1.412087 2.526718 2.529613 5.184506 3.766778 2.974805 4.942504 4.369170 6.612574 0.000000 2.383756 7.788447 10.356964 6.541787 8.912933 9.138766 5.183058 2.583790 4.316857 4.999860 2.922663 3.860557 1.524857 7.680343 0.000000 9.591501 2.806952 2.681577 3.746602 1.458447 2.532069 5.010827 7.676488 6.162388 5.399264 7.408398 6.786931 9.095538 2.497117 10.176725 0.000000 5.720909 4.891384 5.668108 2.662577 4.815757 4.528416 2.163331 3.395756 1.087207 3.406467 2.146656 3.876781 4.612597 4.074809 4.918487 6.262658 0.000000 4.789965 2.136117 6.304567 2.728458 4.133991 5.178946 2.198297 3.359865 3.424375 1.079995 3.867049 2.096268 4.563386 2.735970 5.921657 4.917515 4.342854 0.000000 3.968333 6.321293 8.047126 4.541867 6.906693 6.868093 3.382911 2.178499 2.127594 3.874608 1.085485 3.415123 2.725386 5.869348 2.563954 8.288341 2.428432 4.952389 0.000000 2.530317 4.512364 8.468718 4.555236 6.414954 7.277246 3.392222 2.168444 3.876435 2.141126 3.409411 1.086984 2.706503 5.003075 4.224635 7.288811 4.963620 2.376869 4.331201 0.000000 6.994119 3.206469 3.523183 1.015280 2.509878 2.308611 2.033507 4.692100 2.523066 3.293208 3.912326 4.448099 6.124479 2.084638 6.833983 3.967098 2.327989 3.725754 4.577049 5.395747 0.000000 3.089875 7.923177 10.212758 6.521936 8.889856 9.014957 5.220335 2.890160 4.238294 5.204912 2.918033 4.200124 2.161697 7.719186 1.093058 10.192158 4.710399 6.169609 2.382864 4.681501 6.722448 0.000000 3.090255 7.924259 10.214299 6.522980 8.891240 9.016354 5.220979 2.890179 4.238706 5.205549 2.917942 4.200521 2.161752 7.720332 1.093033 10.193708 4.710861 6.170420 2.382401 4.681961 6.723526 1.804301 0.000000 2.474165 8.669957 11.421372 7.562840 9.917294 10.198208 6.186217 3.476974 5.390397 5.864451 3.995900 4.615308 2.148251 8.649291 1.094782 11.145246 6.013012 6.710449 3.650824 4.766252 7.898753 1.769806 1.769704 0.000000 10.241490 3.549665 2.651409 4.348460 2.089771 2.792686 5.631011 8.305848 6.722364 6.071751 7.989274 7.450233 9.725855 3.200702 10.775536 1.094222 6.751478 5.615052 8.835485 7.963372 4.461470 10.846111 10.697599 11.753267 0.000000 10.240291 3.549643 2.651293 4.348100 2.089662 2.792528 5.630666 8.305090 6.721882 6.071286 7.988641 7.449562 9.724793 3.200615 10.774296 1.094170 6.751034 5.614618 8.834763 7.962603 4.461105 10.694740 10.846492 11.751908 1.792500 0.000000 9.279804 2.383671 3.762848 3.991235 2.119367 3.466359 5.074095 7.553761 6.355565 5.172632 7.486573 6.512515 8.919189 2.591841 10.115408 1.092993 6.633767 4.500164 8.445467 6.863540 4.455354 10.197274 10.198760 11.026465 1.776016 1.776110 0.000000 1.7787983 0.1956663 0.1766779 -14.06408 -10.06900 -9.97956 -9.97442 -9.95102 -9.92424 -9.92388 -9.91509 -9.91306 -9.90749 -9.89181 -1.11458 -1.01782 -0.95165 -0.90717 -0.88810 -0.80106 -0.72433 -0.70275 -0.69475 -0.67155 -0.65180 -0.60081 -0.58421 -0.53981 -0.51896 -0.51189 -0.50105 -0.47108 -0.46706 -0.43210 -0.42098 -0.41801 -0.41439 -0.40447 -0.40420 -0.40083 -0.39157 -0.38881 -0.37894 -0.36052 -0.35920 -0.35557 -0.33103 -0.32500 -0.31863 -0.28920 -0.27065 -0.26007 -0.24598 -0.23218 -0.21641 -0.19369 -0.14713 -0.08962 -0.05212 -0.02830 0.01781 0.02431 0.05865 0.06502 0.07996 0.09503 0.09994 0.11210 0.11636 0.13033 0.14410 0.14686 0.15341 0.15422 0.16993 0.18234 0.18324 0.19311 0.20221 0.20308 0.20682 0.22460 0.24416 0.24437 0.25105 0.25741 0.25997 0.27117 0.27813 0.29214 0.30368 0.30872 0.31059 0.31519 0.32978 0.33994 0.34498 0.34628 0.35912 0.37394 0.37969 0.39103 0.39873 0.40463 0.41487 0.41736 0.42503 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13250 0.85919 0.97395 0.85991 1.29675 1.13436 0.94900 0.40129 0.26307 0.35283 1.13247 0.85921 0.97302 0.84695 1.29669 1.05901 1.04654 0.42777 0.21527 0.38395 1.13270 0.85887 0.99353 0.91949 0.99899 1.33922 0.97429 0.18130 0.43019 0.34987 1.15907 0.83118 0.81970 0.74308 0.97227 0.99527 1.17512 0.13616 0.17228 0.47649 1.15945 0.83070 0.84641 0.73585 0.96769 0.92008 1.11466 0.11835 0.07695 0.42893 1.16058 0.82951 0.96969 0.86128 0.99736 0.88925 0.77302 0.04423 0.17322 0.23164 1.17435 0.81401 0.77171 0.26074 0.82329 0.97572 0.80123 -0.08829 -0.20932 0.18778 1.17427 0.81386 0.75711 0.40367 0.92064 0.93098 0.80353 -0.08519 -0.30450 0.22577 1.17427 0.81405 0.74473 0.54334 0.93268 0.92340 0.80230 0.14765 0.13234 0.25634 1.17429 0.81400 0.74967 0.55586 0.94405 0.94540 0.76672 0.02353 0.13140 0.23663 1.17435 0.81395 0.75360 0.55850 0.93363 0.94969 0.74646 0.03994 0.12405 0.23762 1.17437 0.81392 0.75486 0.56982 0.93717 0.96105 0.72192 0.10263 0.15282 0.20908 1.17459 0.81381 0.79399 0.31715 0.93183 0.88029 0.67221 0.07058 0.06773 0.17594 1.17441 0.81442 0.79481 0.10426 0.85052 0.87114 0.79787 0.04763 0.07402 0.14539 1.17417 0.81423 0.72768 0.70897 0.92240 0.90518 0.92455 0.23955 0.18782 0.19614 1.17417 0.81438 0.73463 0.69805 0.85502 0.89763 0.96980 0.11156 0.17302 0.20841 0.51887 0.24599 0.51092 0.17722 0.52062 0.22509 0.51318 0.20281 0.49254 0.17410 0.51063 0.25495 0.51064 0.25494 0.50848 0.22600 0.50943 0.23266 0.50945 0.23263 0.50294 0.21085 2.9018 2.9747 0.0002 4.1557 -102.5382 -93.5600 -93.0449 -21.4829 -0.0077 0.0013 -6.1572 2.8211 3.3361 -21.4829 -0.0077 0.0013 80.8750 7.4592 -0.0016 -7.1182 9.3616 0.0543 9.7881 -0.9661 0.0104 0.0418 -6903.3430 -782.3258 -103.6503 -620.0788 -0.1669 44.6435 0.0194 -0.0094 -0.0143 -1302.8717 -1048.7683 -152.9718 -0.0222 -0.0338 24.3115 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 0 210.12529999999992 AuxInfo=1/0/N:15,16,11,12,9,10,13,8,7,14,4,6,5,1,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1,16.1/rA:27O1O1O1NNN2C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s3s5;s4;;s7;s7;s8s9;s8s10;s1s8;s2s4s5;s13;s5;s9;s10;s11;s12;s4;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.106082 0.000000 10.366765 4.598185 0.000000 6.486087 2.369426 3.895610 0.000000 8.681799 2.353783 2.247530 2.360087 0.000000 9.091571 3.583742 1.276842 2.619217 1.395294 0.000000 5.084734 3.021498 5.282120 1.417679 3.737215 4.006873 0.000000 2.407227 5.393926 8.073860 4.261249 6.569197 6.809356 2.845329 0.000000 4.862147 4.417669 5.848561 2.419688 4.742814 4.634337 1.422135 2.455050 0.000000 4.240094 2.951515 6.348244 2.500271 4.478519 5.082771 1.422839 2.468010 2.461217 0.000000 3.703939 5.417448 7.253289 3.717098 6.073740 6.036260 2.451199 1.421030 1.404736 2.836735 0.000000 2.835820 4.308212 7.654045 3.760641 5.865295 6.378775 2.438115 1.421359 2.813933 1.404283 2.441879 0.000000 1.266885 6.773470 9.565707 5.761696 8.062200 8.304561 4.345227 1.500638 3.846986 3.822160 2.564802 2.515717 0.000000 7.276781 1.257959 3.571118 1.380614 1.459144 2.434323 2.512753 5.257822 3.743653 3.046930 4.952710 4.445949 6.730067 0.000000 2.427790 7.994562 10.263165 6.650906 9.007153 9.044245 5.283162 2.606550 4.414742 5.074185 3.010055 3.899895 1.526064 7.776830 0.000000 9.781958 2.847720 2.705750 3.736845 1.471898 2.508444 5.037780 7.808080 6.152580 5.542373 7.443391 6.946349 9.277535 2.550294 10.317837 0.000000 5.833697 4.913378 5.380338 2.625399 4.701186 4.270986 2.184583 3.448127 1.096848 3.453810 2.172202 3.910775 4.734198 4.003722 5.047961 6.167406 0.000000 4.895593 2.241676 6.304033 2.753845 4.218367 5.094504 2.180991 3.459082 3.448712 1.091238 3.927948 2.178142 4.693530 2.767138 6.041357 5.042403 4.353241 0.000000 4.062301 6.445621 7.838795 4.577393 6.895164 6.682532 3.435931 2.189257 2.158330 3.931110 1.094470 3.441752 2.805297 5.883756 2.648330 8.310805 2.483011 5.022283 0.000000 2.470865 4.765945 8.523412 4.667925 6.602438 7.258794 3.438403 2.160291 3.908649 2.176029 3.423625 1.095008 2.676427 5.148285 4.194521 7.545938 5.005491 2.524277 4.335005 0.000000 7.134686 3.219016 3.297456 1.029246 2.395649 2.066974 2.106052 4.796420 2.567605 3.404820 3.969331 4.544031 6.279333 2.033529 6.977835 3.867300 2.320111 3.770858 4.642215 5.525709 0.000000 3.158875 8.117566 10.083436 6.615557 8.958892 8.896888 5.312222 2.907292 4.317868 5.281570 2.980718 4.243017 2.183969 7.800149 1.106013 10.306033 4.818500 6.287324 2.433971 4.668859 6.846704 0.000000 3.158995 8.117621 10.082950 6.615609 8.958925 8.896902 5.312265 2.907319 4.317880 5.281637 2.980708 4.243082 2.183982 7.800209 1.106010 10.306061 4.818496 6.287403 2.433912 4.668939 6.846752 1.784108 0.000000 2.527221 8.891956 11.341268 7.680794 10.027787 10.113786 6.291915 3.514278 5.494201 5.944000 4.090695 4.666917 2.152340 8.758944 1.099985 11.307787 6.147637 6.843610 3.739740 4.744611 8.049728 1.795763 1.795767 0.000000 10.443923 3.607011 2.700840 4.356011 2.118431 2.814552 5.673705 8.446490 6.721027 6.230067 8.030143 7.622457 9.917030 3.272206 10.922501 1.103346 6.660616 5.756084 8.860404 8.234315 4.374046 10.961712 10.815280 11.921881 0.000000 10.443973 3.607033 2.702670 4.356019 2.118422 2.814560 5.673748 8.446559 6.721081 6.230111 8.030209 7.622515 9.917104 3.272187 10.922565 1.103345 6.660662 5.756115 8.860471 8.234372 4.374031 10.815316 10.961791 11.921947 1.787629 0.000000 9.443024 2.337899 3.772822 3.919793 2.085997 3.383134 5.041035 7.655103 6.306356 5.258368 7.491997 6.635815 9.073315 2.562704 10.232075 1.098323 6.507104 4.573227 8.443251 7.095465 4.314682 10.290174 10.290214 11.168214 1.810517 1.810514 0.000000 1.7099388 0.1938257 0.1744783 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= 173 173 174 174 174 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6021 LenP2D= 20025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.62D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 174 174 174 174 174 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -776.149082732911 -774.991271325553 1.157811407358 -775.758564626869 -0.767293301317 -773.830740458055 1.927824168814 -776.456674905997 -2.625934447942 -776.374877149368 0.081797756629 -776.549633732728 -0.174756583360 -776.566772403034 -0.017138670306 -776.569381315430 -0.002608912396 -776.569932793731 -0.000551478301 -776.569969786788 -0.000036993056 -776.569974983752 -0.000005196964 -776.569977099346 -0.000002115594 -776.570074838709 -0.000097739363 -776.570074813773 0.000000024936 -776.570074973596 -0.000000159823 -776.570075027148 -0.000000053552 -776.570075076040 -0.000000048892 -776.570075078928 -0.000000002888 -776.570075079047 -0.000000000119 -776.570075079064 -0.000000000017 -776.570075079099 -0.000000000035 -776.570075079 22 7.738240946628e+02 -3.841649410780e+03 1.277539101034e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.14166238e+00 1.17034333e+00 8.76948638e-05 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 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.011910721 -0.031247676 -0.000006655 -0.001535078 -0.038875766 0.000021562 0.028347234 0.003286572 -0.000018272 0.026232138 0.005449545 0.000044360 0.017020447 0.020607218 0.000002948 -0.042725745 -0.018804934 0.000026851 0.014732686 -0.016724818 -0.000064840 -0.009955062 0.005379515 0.000006399 -0.003349155 0.016001504 0.000034652 -0.021004996 -0.024725328 0.000009354 0.013127754 0.013214696 -0.000020075 0.011246923 -0.006899368 0.000008288 -0.020331705 0.014272166 -0.000027936 -0.024361670 0.039002260 -0.000039649 -0.000482328 -0.005042128 0.000013036 0.002006434 -0.002916396 0.000035115 0.004357772 0.005469598 0.000004209 0.011904471 0.000282966 0.000008132 -0.005474929 0.002746218 0.000007790 -0.006502815 -0.001909280 -0.000001455 0.010649880 0.006372617 -0.000005623 0.002222398 0.008480379 -0.003607722 0.002229226 0.008493343 0.003620855 -0.003028408 -0.003188066 -0.000009952 0.006772451 0.001323328 0.003256629 0.006788440 0.001313497 -0.003292185 -0.006975643 -0.001361663 -0.000005814 0.042725745 0.012711540 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -776.586922327609 -776.587306628838 -0.000384301229 -776.586927213867 0.000379414971 -776.587393387990 -0.000466174123 -776.587430546021 -0.000037158031 -776.587432049998 -0.000001503977 -776.587486035332 -0.000053985335 -776.587485873491 0.000000161842 -776.587486215497 -0.000000342006 -776.587486253010 -0.000000037513 -776.587486289142 -0.000000036132 -776.587486291287 -0.000000002145 -776.587486291422 -0.000000000135 -776.587486291429 -0.000000000007 -776.587486291444 -0.000000000015 -776.587486291 15 7.730837560168e+02 -3.824234815178e+03 1.269178686920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.819518 -18.781641 -18.753616 -14.148651 -14.107502 -14.072836 -10.072988 -9.992631 -9.983921 -9.955503 -9.933110 -9.932696 -9.927763 -9.922584 -9.921400 -9.902644 -1.084361 -1.008054 -0.948196 -0.916410 -0.891072 -0.797076 -0.725501 -0.709543 -0.701215 -0.676574 -0.648043 -0.598815 -0.583325 -0.539345 -0.522161 -0.510702 -0.492308 -0.471808 -0.467533 -0.435448 -0.424716 -0.414585 -0.411356 -0.405509 -0.400588 -0.394749 -0.391521 -0.384448 -0.370700 -0.367050 -0.361457 -0.356565 -0.336234 -0.323420 -0.319370 -0.291546 -0.273680 -0.260916 -0.249080 -0.223870 -0.221693 -0.203463 -0.139968 -0.098936 -0.058281 -0.039456 0.003962 0.048043 0.058137 0.072810 0.080910 0.091242 0.096285 0.098960 0.112717 0.126830 0.133496 0.141781 0.146625 0.148067 0.156255 0.168753 0.177931 0.181845 0.188993 0.196216 0.201383 0.211395 0.223860 0.240399 0.243005 0.246195 0.258128 0.262833 0.275054 0.282087 0.289364 0.303307 0.307455 0.309438 0.319370 0.329617 0.334305 0.342552 0.351298 0.360402 0.373596 0.379584 0.385483 0.403393 0.406448 0.407828 0.427339 0.431611 0.438701 0.446122 0.447484 0.477853 0.482415 0.485323 0.487861 0.533678 0.552477 0.566109 0.584684 0.589623 0.593815 0.608794 0.615703 0.636495 0.651357 0.668772 0.676245 0.713441 0.726170 0.758092 0.759383 0.793299 0.802993 0.811731 0.847184 0.861893 0.871322 0.884594 0.913421 0.929409 0.941550 0.953143 0.972260 0.991979 1.032827 1.043049 1.045118 1.052013 1.080798 1.100563 1.120466 1.131326 1.143765 1.190142 1.201051 1.291871 1.304573 1.345911 1.374597 1.420844 1.460459 1.646265 1.662649 1.681119 22.269250 22.355721 22.489227 22.521274 22.555144 22.565701 22.607175 22.649623 22.713399 22.762311 31.278227 31.421824 31.479854 41.475406 41.509892 41.538961 29.116612 29.117237 29.117267 22.048822 22.043974 22.043864 15.958995 15.956899 15.957012 15.956721 15.954326 15.954304 15.953818 15.954154 15.953940 15.954640 2.454412 2.433325 2.619233 2.349329 2.099059 1.570078 1.648791 1.941799 1.618019 1.640346 1.853144 1.625531 1.512927 1.695268 1.593200 1.352125 2.041462 1.321642 1.951213 1.497387 1.635861 1.316809 1.402358 1.868242 1.055883 1.286311 1.471054 1.685272 1.685934 1.635909 1.906833 1.179516 1.564323 1.509964 1.529256 1.681939 2.129840 2.428456 1.149388 2.564175 1.643050 2.350633 2.495438 1.844823 1.388976 2.206772 2.015550 1.855197 1.995481 1.468027 2.240330 1.386523 1.823001 1.697307 1.766109 1.131858 1.292861 1.517306 1.478335 0.912976 1.591604 1.118586 1.528883 1.500194 1.980206 1.235002 1.414407 1.822719 1.810011 1.769327 1.156488 1.792488 1.238320 1.534445 1.625800 2.059640 1.329720 1.819198 1.317292 2.191604 2.094709 1.943324 1.503279 1.386856 2.128578 2.208706 1.602240 1.987823 1.930951 1.611905 2.356757 1.755622 2.191335 2.261792 1.504757 1.681834 2.601196 2.476813 3.075651 2.755887 1.545474 2.509858 2.434877 2.125857 2.604739 2.311795 2.269972 2.848931 2.594640 2.312268 2.278302 2.423692 2.317399 2.515282 2.540763 2.620555 2.652042 2.196159 2.884301 2.554282 2.701448 3.004655 2.569391 3.005562 2.794555 2.778552 2.722961 2.940876 2.875001 2.669763 2.960795 2.528894 2.966604 2.524847 2.944529 2.710544 2.908076 2.626235 2.918648 3.107830 2.964454 2.762130 2.758008 3.754669 2.997302 3.557232 3.457485 5.116998 5.038686 5.000385 57.410814 57.396735 57.413412 57.393545 57.407200 57.404816 57.392805 57.386241 57.398976 57.382514 80.086094 80.064193 80.072953 105.844523 105.845240 105.844930 7.730837560168D+02 PT1387.700S 2017-07-30T14:17:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N N N C C C C C C C C C C H H H H H H H H H H H -0.222856 -0.240882 -0.178429 -0.480606 -0.199078 0.070204 0.488769 0.359858 -0.471116 -0.341543 -0.331786 -0.397636 0.101878 0.325528 -0.800680 -0.636678 0.235147 0.311860 0.254293 0.284013 0.333354 0.234428 0.234413 0.265521 0.257908 0.257914 0.286203 0.00000 -14.07284 -10.07299 -9.99263 -9.98392 -9.95550 -9.93311 -9.93270 -9.92776 -9.92258 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0.79330 0.80299 0.81173 0.84718 0.86189 0.87132 0.88459 0.91342 0.92941 0.94155 0.95314 0.97226 0.99198 1.03283 1.04305 1.04512 1.05201 1.08080 1.10056 1.12047 1.13133 1.14377 1.19014 1.20105 1.29187 1.30457 1.34591 1.37460 1.42084 1.46046 1.64626 1.66265 1.68112 22.26925 22.35572 22.48923 22.52127 22.55514 22.56570 22.60717 22.64962 22.71340 22.76231 31.27823 31.42182 31.47985 41.47541 41.50989 41.53896 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81952 -18.78164 -18.75362 -14.14865 -14.10750 -14.07284 -10.07299 -9.99263 -9.98392 -9.95550 -9.93311 -9.93270 -9.92776 -9.92258 -9.92140 -9.90264 -1.08436 -1.00805 -0.94820 -0.91641 -0.89107 -0.79708 -0.72550 -0.70954 -0.70121 -0.67657 -0.64804 -0.59882 -0.58332 -0.53934 -0.52216 -0.51070 -0.49231 -0.47181 -0.46753 -0.43545 -0.42472 -0.41459 -0.41136 -0.40551 -0.40059 -0.39475 -0.39152 -0.38445 -0.37070 -0.36705 -0.36146 -0.35656 -0.33623 -0.32342 -0.31937 -0.29155 -0.27368 -0.26092 -0.24908 -0.22387 -0.22169 -0.20346 -0.13997 -0.09894 -0.05828 -0.03946 0.00396 0.04804 0.05814 0.07281 0.08091 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6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13255 0.85915 0.97698 0.86696 1.29187 1.11977 0.95006 0.40515 0.26580 0.35721 1.13253 0.85916 0.97590 0.85762 1.29886 1.03152 1.04801 0.43975 0.21816 0.38917 1.13274 0.85885 0.99276 0.93144 0.98555 1.32654 0.97894 0.21861 0.44164 0.36440 1.15908 0.83116 0.82115 0.74600 0.97246 1.00433 1.16287 0.13806 0.16986 0.46665 1.15942 0.83073 0.84802 0.71913 0.97543 0.92099 1.11536 0.15658 0.02738 0.41507 1.16039 0.82973 0.95068 0.84502 1.02930 0.89588 0.78902 0.08446 0.13510 0.24454 1.17442 0.81408 0.76881 0.30855 0.80500 0.96333 0.79499 -0.09039 -0.22905 0.19699 1.17436 0.81393 0.75294 0.46565 0.90133 0.91575 0.78987 -0.08271 -0.28284 0.23361 1.17433 0.81407 0.74575 0.56250 0.92573 0.91354 0.79252 0.15072 0.12089 0.25782 1.17434 0.81405 0.74928 0.57015 0.93269 0.93106 0.76638 0.04118 0.13077 0.23810 1.17439 0.81398 0.75291 0.57211 0.92537 0.93986 0.74291 0.04137 0.11894 0.24013 1.17441 0.81396 0.75517 0.58068 0.92952 0.95323 0.71813 0.07724 0.13682 0.21322 1.17466 0.81385 0.79343 0.34223 0.91420 0.87547 0.66077 0.06873 0.05781 0.17894 1.17446 0.81440 0.79574 0.11745 0.83504 0.87179 0.79299 0.06013 0.06271 0.15151 1.17419 0.81427 0.72595 0.71859 0.92357 0.89569 0.91897 0.23851 0.18089 0.19982 1.17421 0.81440 0.73524 0.70395 0.83918 0.89721 0.96724 0.10202 0.17754 0.21132 0.51443 0.25327 0.50644 0.19164 0.51675 0.23804 0.50854 0.21075 0.47830 0.16901 0.50492 0.25810 0.50492 0.25810 0.50581 0.23126 0.50486 0.23468 0.50487 0.23473 0.50123 0.21991 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 O O O N N N C C C C C C C C C C H H H H H H H H H H H -0.225502 -0.250675 -0.231458 -0.471641 -0.168106 0.035876 0.493254 0.318100 -0.457884 -0.347985 -0.321977 -0.352386 0.119915 0.323774 -0.790447 -0.622308 0.232302 0.301925 0.245213 0.280712 0.352690 0.236983 0.236976 0.262921 0.260460 0.260405 0.278863 0.00000 7.52116495e-01 1.04977177e+00 -1.08930022e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9117 2.6683 -0.0028 3.2824 -102.9075 -95.6549 -93.6612 -23.8096 -0.0151 -0.0044 -5.4996 1.7530 3.7467 -23.8096 -0.0151 -0.0044 74.0213 11.4121 0.0547 -17.6900 5.5157 -0.0756 11.5747 0.4843 0.0102 -0.0151 -6930.5622 -821.9636 -104.8596 -688.0313 -0.6128 42.4034 -0.0609 -0.1074 -0.0395 -1348.4994 -1069.2024 -157.9782 -0.1308 -0.0695 25.7912 0 -776.5874863 7.154E-9 1.788E-4 -4.0888394,1.3032939,2.7855456,-17.7018777,-0.0112431,-0.0032629 C01 [X(C10H11N3O3)] 0.7521165 1.0497718 -0.0010893 @ -0.000135588 -0.000455751 0.000007808 0.000281741 0.000241769 -0.000000486 0.000232078 0.000188234 -0.000089525 -0.000008726 0.000305301 0.000001150 0.000057594 -0.000524801 -0.000057203 -0.000018633 0.000432510 0.000129862 0.000186978 -0.000302861 -0.000005085 -0.000201265 0.000108121 0.000005681 -0.000066221 0.000073732 0.000000397 -0.000153832 -0.000081126 -0.000000029 0.000207194 0.000014280 -0.000000076 0.000129621 -0.000044966 0.000000992 -0.000025567 0.000237088 -0.000021351 -0.000629521 -0.000647246 -0.000028779 0.000130277 0.000268248 0.000005641 0.000154641 0.000173953 0.000053415 -0.000034672 0.000126255 -0.000000125 0.000043131 -0.000092265 0.000000437 -0.000086443 0.000138532 0.000000909 0.000021760 -0.000111863 0.000000060 0.000065283 0.000131067 -0.000001014 0.000057674 0.000053447 -0.000033351 0.000056955 0.000055584 0.000034336 -0.000166970 -0.000192868 0.000000349 0.000050729 0.000034482 0.000029369 0.000047929 0.000048279 -0.000032690 -0.000196148 -0.000177135 -0.000000692 210.12529999999992 AuxInfo=1/0/N:15,16,11,12,9,10,13,8,7,14,4,6,5,1,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1,16.1/rA:27O1O1O1NNN2C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s3s5;s4;;s7;s7;s8s9;s8s10;s1s8;s2s4s5;s13;s5;s9;s10;s11;s12;s4;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000149483 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H11N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.12529999999992 0 1 AuxInfo=1/0/N:15,16,11,12,9,10,13,8,7,14,4,6,5,1,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1,16.1/rA:27O1O1O1NNN2C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s3s5;s4;;s7;s7;s8s9;s8s10;s1s8;s2s4s5;s13;s5;s9;s10;s11;s12;s4;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22871.inp" -scrdir="/scratch/" chk=000149483-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 000149483 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000653 0.000179 0.004163 0.001784 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.276391e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1005.3848718229 182 428 182 58 58 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 27 27 27 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 0 210.12529999999992 AuxInfo=1/0/N:15,16,11,12,9,10,13,8,7,14,4,6,5,1,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1,16.1/rA:27O1O1O1NNN2C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s3s5;s4;;s7;s7;s8s9;s8s10;s1s8;s2s4s5;s13;s5;s9;s10;s11;s12;s4;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.106083 0.000000 10.366765 4.598186 0.000000 6.486087 2.369427 3.895611 0.000000 8.681799 2.353782 2.247531 2.360088 0.000000 9.091571 3.583742 1.276843 2.619216 1.395294 0.000000 5.084734 3.021498 5.282120 1.417678 3.737214 4.006872 0.000000 2.407227 5.393927 8.073860 4.261249 6.569197 6.809356 2.845329 0.000000 4.862147 4.417670 5.848561 2.419688 4.742814 4.634337 1.422136 2.455049 0.000000 4.240095 2.951516 6.348243 2.500270 4.478518 5.082770 1.422839 2.468011 2.461217 0.000000 3.703939 5.417448 7.253289 3.717098 6.073740 6.036259 2.451199 1.421029 1.404735 2.836735 0.000000 2.835820 4.308212 7.654045 3.760641 5.865294 6.378775 2.438115 1.421359 2.813933 1.404283 2.441879 0.000000 1.266886 6.773471 9.565707 5.761696 8.062199 8.304560 4.345226 1.500638 3.846986 3.822160 2.564801 2.515717 0.000000 7.276782 1.257959 3.571118 1.380615 1.459144 2.434323 2.512753 5.257822 3.743653 3.046929 4.952710 4.445949 6.730067 0.000000 2.427790 7.994563 10.263165 6.650905 9.007153 9.044244 5.283162 2.606549 4.414742 5.074185 3.010055 3.899895 1.526064 7.776830 0.000000 9.781958 2.847719 2.705751 3.736846 1.471898 2.508445 5.037779 7.808079 6.152580 5.542373 7.443391 6.946348 9.277534 2.550293 10.317837 0.000000 5.833697 4.913379 5.380338 2.625399 4.701186 4.270986 2.184584 3.448127 1.096848 3.453810 2.172202 3.910775 4.734198 4.003722 5.047961 6.167406 0.000000 4.895593 2.241676 6.304033 2.753845 4.218366 5.094503 2.180990 3.459082 3.448712 1.091238 3.927948 2.178142 4.693530 2.767137 6.041357 5.042402 4.353242 0.000000 4.062301 6.445621 7.838795 4.577392 6.895163 6.682531 3.435931 2.189256 2.158329 3.931109 1.094470 3.441752 2.805296 5.883755 2.648330 8.310804 2.483010 5.022282 0.000000 2.470865 4.765945 8.523412 4.667925 6.602438 7.258794 3.438403 2.160292 3.908649 2.176030 3.423625 1.095008 2.676428 5.148285 4.194521 7.545937 5.005492 2.524278 4.335005 0.000000 7.134686 3.219017 3.297456 1.029246 2.395649 2.066974 2.106052 4.796420 2.567605 3.404820 3.969331 4.544031 6.279332 2.033529 6.977835 3.867300 2.320112 3.770858 4.642215 5.525710 0.000000 3.158876 8.117566 10.083436 6.615557 8.958892 8.896888 5.312222 2.907292 4.317868 5.281570 2.980718 4.243018 2.183969 7.800149 1.106013 10.306033 4.818500 6.287324 2.433971 4.668859 6.846704 0.000000 3.158995 8.117622 10.082950 6.615609 8.958925 8.896902 5.312266 2.907319 4.317880 5.281637 2.980708 4.243082 2.183981 7.800210 1.106011 10.306061 4.818497 6.287404 2.433913 4.668939 6.846753 1.784108 0.000000 2.527221 8.891957 11.341269 7.680794 10.027787 10.113786 6.291916 3.514278 5.494201 5.944000 4.090695 4.666918 2.152340 8.758945 1.099985 11.307787 6.147637 6.843610 3.739740 4.744611 8.049729 1.795764 1.795768 0.000000 10.443924 3.607011 2.700840 4.356012 2.118432 2.814553 5.673705 8.446491 6.721028 6.230067 8.030144 7.622457 9.917030 3.272207 10.922502 1.103347 6.660617 5.756085 8.860404 8.234316 4.374047 10.961713 10.815281 11.921882 0.000000 10.443973 3.607032 2.702670 4.356019 2.118422 2.814560 5.673747 8.446559 6.721081 6.230110 8.030209 7.622515 9.917103 3.272186 10.922565 1.103345 6.660662 5.756114 8.860470 8.234371 4.374031 10.815316 10.961791 11.921947 1.787629 0.000000 9.443024 2.337899 3.772822 3.919794 2.085998 3.383134 5.041035 7.655104 6.306357 5.258368 7.491998 6.635815 9.073315 2.562704 10.232075 1.098323 6.507105 4.573227 8.443251 7.095466 4.314682 10.290174 10.290214 11.168215 1.810517 1.810513 0.000000 C10H11N3O3 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 0 210.12529999999992 AuxInfo=1/0/N:15,16,11,12,9,10,13,8,7,14,4,6,5,1,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1,16.1/rA:27O1O1O1NNN2C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s3s5;s4;;s7;s7;s8s9;s8s10;s1s8;s2s4s5;s13;s5;s9;s10;s11;s12;s4;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7099387 0.1938257 0.1744784 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= 7021 NPrTT= 36415 LenC2= 6021 LenP2D= 20025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.62D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 174 174 174 174 174 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -776.164133344402 -775.054737208666 1.109396135736 -775.609046689864 -0.554309481198 -773.790471990715 1.818574699149 -776.499138267816 -2.708666277102 -776.430132415678 0.069005852139 -776.544184309097 -0.114051893419 -776.585158649566 -0.040974340469 -776.586944865501 -0.001786215935 -776.587379625482 -0.000434759982 -776.587409536484 -0.000029911002 -776.587412413729 -0.000002877245 -776.587494878283 -0.000082464554 -776.587489988592 0.000004889691 -776.587495527526 -0.000005538934 -776.587495681588 -0.000000154062 -776.587495681805 -0.000000000216 -776.587495717637 -0.000000035832 -776.587495719390 -0.000000001753 -776.587495719447 -0.000000000057 -776.587495719520 -0.000000000073 -776.587495719487 0.000000000033 -776.587495719 22 7.730837321619e+02 -3.824234760908e+03 1.269178661204e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741843. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.56D-15 1.19D-09 XBig12= 7.24D+02 1.83D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.56D-15 1.19D-09 XBig12= 2.58D+02 4.10D+00. 81 vectors produced by pass 2 Test12= 8.56D-15 1.19D-09 XBig12= 1.29D+00 1.36D-01. 81 vectors produced by pass 3 Test12= 8.56D-15 1.19D-09 XBig12= 6.61D-04 2.94D-03. 67 vectors produced by pass 4 Test12= 8.56D-15 1.19D-09 XBig12= 1.29D-07 3.86D-05. 13 vectors produced by pass 5 Test12= 8.56D-15 1.19D-09 XBig12= 1.03D-11 3.65D-07. 2 vectors produced by pass 6 Test12= 8.56D-15 1.19D-09 XBig12= 1.48D-15 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 406 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.741 -7.035 147.167 0.021 -0.012 64.817 465.715 -60.514 366.536 0.079 -0.065 98.849 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1242.900S 2017-07-30T14:23:36.000+02:00 -18.81952 -18.78164 -18.75361 -14.14865 -14.10750 -14.07284 -10.07299 -9.99263 -9.98392 -9.95550 -9.93311 -9.93270 -9.92776 -9.92258 -9.92140 -9.90264 -1.08436 -1.00805 -0.94819 -0.91641 -0.89107 -0.79708 -0.72550 -0.70954 -0.70121 -0.67657 -0.64804 -0.59882 -0.58332 -0.53935 -0.52216 -0.51070 -0.49231 -0.47181 -0.46753 -0.43545 -0.42472 -0.41459 -0.41136 -0.40551 -0.40059 -0.39475 -0.39152 -0.38445 -0.37070 -0.36705 -0.36146 -0.35656 -0.33623 -0.32342 -0.31937 -0.29155 -0.27368 -0.26092 -0.24908 -0.22387 -0.22169 -0.20346 -0.13997 -0.09894 -0.05828 -0.03946 0.00396 0.04804 0.05814 0.07281 0.08091 0.09124 0.09628 0.09896 0.11272 0.12683 0.13350 0.14178 0.14663 0.14807 0.15625 0.16875 0.17793 0.18184 0.18899 0.19621 0.20138 0.21139 0.22386 0.24040 0.24300 0.24620 0.25813 0.26283 0.27505 0.28209 0.28936 0.30331 0.30745 0.30944 0.31937 0.32962 0.33430 0.34255 0.35130 0.36040 0.37359 0.37958 0.38549 0.40339 0.40645 0.40784 0.42734 0.43161 0.43870 0.44612 0.44748 0.47785 0.48241 0.48532 0.48786 0.53368 0.55248 0.56611 0.58469 0.58962 0.59381 0.60880 0.61571 0.63649 0.65135 0.66877 0.67625 0.71344 0.72617 0.75809 0.75938 0.79330 0.80299 0.81173 0.84719 0.86189 0.87132 0.88460 0.91342 0.92941 0.94155 0.95314 0.97226 0.99198 1.03283 1.04305 1.04512 1.05201 1.08080 1.10056 1.12046 1.13132 1.14377 1.19014 1.20105 1.29187 1.30457 1.34591 1.37459 1.42084 1.46046 1.64626 1.66265 1.68112 22.26925 22.35572 22.48923 22.52127 22.55514 22.56570 22.60718 22.64962 22.71340 22.76231 31.27823 31.42182 31.47985 41.47540 41.50989 41.53896 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 O O O N N N C C C C C C C C C C H H H H H H H H H H H -0.225501 -0.250676 -0.231458 -0.471659 -0.168113 0.035874 0.493274 0.318150 -0.457884 -0.348004 -0.322035 -0.352401 0.119916 0.323781 -0.790433 -0.622306 0.232305 0.301928 0.245224 0.280719 0.352699 0.236979 0.236972 0.262917 0.260461 0.260407 0.278864 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N N C C C C C C C C C C -0.225501 -0.250676 -0.231458 -0.118960 -0.168113 0.035874 0.493274 0.318150 -0.225580 -0.046076 -0.076810 -0.071682 0.119916 0.323781 -0.053564 0.177426 0.00000 -7.33545699e-01 1.06283845e+00 1.09067087e-03 2.67741256e+02 -7.03520886e+00 1.47166887e+02 2.14144720e-02 -1.24795728e-02 6.48167819e+01 -12.6306 -0.0012 -0.0010 -0.0007 3.3378 4.4486 34.7677 45.9920 74.5051 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.7255 45.9576 74.4838 81.9278 96.1910 123.3673 131.4777 149.0458 169.8809 206.9188 209.4827 298.6454 305.1210 312.2943 363.9608 391.3633 400.0744 410.3131 474.0170 489.7644 501.9570 572.3295 594.4406 629.8145 692.3917 699.6658 744.3817 760.5184 790.7125 826.4681 841.6397 852.0754 880.0534 922.0697 947.3845 958.9298 1004.7560 1010.5284 1029.2931 1072.1639 1092.4954 1117.3365 1129.2786 1185.0529 1192.9655 1256.4048 1275.2965 1289.0546 1311.4268 1368.6611 1371.9686 1380.3576 1417.8735 1425.4402 1448.8772 1462.5903 1465.0095 1470.3204 1502.6479 1525.5354 1571.9609 1601.7859 1624.0320 1661.1332 2986.2856 3009.3805 3070.2363 3094.9819 3123.2899 3128.5151 3153.2958 3156.0168 3160.5462 3196.4558 3425.8167 8.2176 3.8052 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