Gaussian 09 GINC-KIMIK2033 CBGUSER 000249412 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 220.12201279999988 0 1 AuxInfo=1/0/N:13,14,9,10,11,12,15,16,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22FFFFC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s1s5;s2s6;s5;s6;s7;s8;s9;s10;s3s11s13;s4s12s14;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1416.inp" -scrdir="/scratch/" chk=000249412.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000249412 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 19 19 19 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 7 8 15 16 6 7 9 8 10 11 12 13 17 14 18 15 19 16 20 15 21 16 22 1.331 1.331 1.3318 1.3318 1.4717 1.407 1.4054 1.407 1.4054 1.3965 1.3965 1.3966 1.0925 1.3966 1.0925 1.3974 1.0905 1.3974 1.0905 1.3989 1.0898 1.3989 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 8 1 1 5 2 2 6 5 5 13 6 6 14 7 7 15 8 8 16 9 9 15 10 10 16 3 3 11 4 4 12 5 5 5 6 6 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 16 16 16 7 9 9 8 10 10 5 11 11 6 12 12 13 17 17 14 18 18 15 19 19 16 20 20 15 21 21 16 22 22 11 13 13 12 14 14 121.5142 120.5907 117.8951 121.5142 120.5907 117.8951 118.9085 117.9322 123.1592 118.9085 117.9322 123.1593 121.0258 119.3184 119.6558 121.0259 119.3184 119.6558 116.3011 121.7796 121.9187 116.301 121.7797 121.9187 118.3918 120.5464 121.0615 118.3918 120.5464 121.0614 118.2294 118.5443 123.2263 118.2293 118.5443 123.2264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 1 1 5 5 2 2 6 6 5 5 17 17 6 6 18 18 7 7 19 19 8 8 20 20 9 9 21 21 10 10 22 22 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 8 10 8 10 1 11 1 11 13 17 13 17 2 12 2 12 14 18 14 18 15 19 15 19 16 20 16 20 15 21 15 21 16 22 16 22 3 13 3 13 4 14 4 14 3 11 3 11 4 12 4 12 109.0531 -70.8897 -70.8897 109.1675 -0.1097 179.8083 179.8346 -0.2474 -179.7725 0.2106 0.2827 -179.7342 -0.1096 179.8082 179.8347 -0.2475 -179.7725 0.2107 0.2827 -179.7342 -179.953 -0.2255 0.1283 179.8558 -179.9531 -0.2257 0.1284 179.8558 -0.2052 -179.9998 179.8118 0.0172 -0.2051 -179.9996 179.8119 0.0173 -179.9708 -0.0431 0.3021 -179.7702 -179.971 -0.0431 0.3021 -179.7701 -179.9896 0.0829 -0.1961 179.8764 -179.9895 0.0828 -0.1961 179.8763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 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 22 22 22 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= 5886 NPrTT= 31230 LenC2= 5274 LenP2D= 18232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.05D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00802 0.01729 0.01732 0.02017 0.02023 0.02062 0.02076 0.02086 0.02102 0.02108 0.02112 0.02115 0.02118 0.02122 0.02122 0.02123 0.02129 0.02130 0.02597 0.15359 0.15925 0.15999 0.16000 0.16000 0.16034 0.19473 0.22375 0.22454 0.23508 0.24145 0.24617 0.24854 0.24992 0.24996 0.25000 0.25024 0.26063 0.34415 0.34526 0.34703 0.34760 0.34829 0.34836 0.35673 0.38126 0.41554 0.41720 0.41901 0.43541 0.44958 0.45358 0.45584 0.45736 0.45994 0.46190 0.46710 0.51263 0.58026 0.59093 0.59262 RFO step: Lambda=-1.17738318D-07. 1 2 0.00028292 0.00000006 0.00000007 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.66510 2.66510 2.65405 2.65405 2.81117 2.68015 2.69134 2.68015 2.69134 2.65150 2.65150 2.66263 2.06449 2.66263 2.06449 2.65298 2.06417 2.65298 2.06417 2.65604 2.06504 2.65604 2.06504 2.13567 2.12548 2.02184 2.13567 2.12548 2.02184 2.08403 2.03234 2.16662 2.08403 2.03234 2.16662 2.13423 2.07287 2.07607 2.13423 2.07287 2.07607 2.04035 2.11534 2.12746 2.04035 2.11534 2.12746 2.06404 2.12066 2.09849 2.06404 2.12066 2.09849 2.06539 2.07851 2.13929 2.06539 2.07851 2.13929 2.47029 -0.69384 -0.69384 2.42521 -0.04590 3.11746 3.11699 -0.00284 -3.11631 0.01937 0.00413 3.13980 -0.04590 3.11746 3.11699 -0.00284 -3.11631 0.01937 0.00413 3.13980 -3.12098 0.01142 -0.00057 3.13184 -3.12098 0.01142 -0.00057 3.13184 -0.00200 3.13829 -3.13766 0.00262 -0.00200 3.13829 -3.13766 0.00262 -3.13871 0.00297 0.01214 -3.12937 -3.13871 0.00297 0.01213 -3.12937 3.13994 -0.00174 -0.00036 3.14114 3.13994 -0.00174 -0.00036 3.14114 0.00011 0.00011 -0.00004 -0.00004 0.00007 0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00006 0.00001 0.00006 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 -0.00005 0.00000 0.00005 -0.00005 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00004 0.00002 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00004 -0.00001 -0.00001 0.00008 -0.00004 -0.00004 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00003 0.00000 0.00003 -0.00001 0.00004 -0.00001 0.00004 0.00007 0.00002 0.00007 0.00002 -0.00008 0.00003 0.00005 -0.00008 0.00003 0.00005 -0.00003 0.00010 -0.00007 -0.00003 0.00010 -0.00007 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00009 -0.00010 0.00001 0.00009 -0.00010 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00006 -0.00008 0.00002 0.00006 -0.00008 -0.00020 -0.00010 -0.00010 -0.00001 0.00006 0.00021 -0.00003 0.00012 -0.00013 -0.00007 -0.00004 0.00001 0.00006 0.00021 -0.00003 0.00012 -0.00013 -0.00007 -0.00004 0.00001 0.00004 0.00008 -0.00010 -0.00007 0.00004 0.00008 -0.00010 -0.00007 -0.00005 0.00004 -0.00010 -0.00001 -0.00005 0.00004 -0.00010 -0.00001 0.00005 0.00000 0.00002 -0.00003 0.00005 0.00000 0.00002 -0.00003 0.00002 0.00007 -0.00006 -0.00002 0.00002 0.00007 -0.00006 -0.00002 0.00013 0.00013 -0.00011 -0.00011 0.00017 0.00007 -0.00003 0.00007 -0.00003 -0.00002 -0.00002 -0.00004 -0.00003 -0.00004 -0.00003 -0.00004 0.00003 -0.00004 0.00003 0.00007 0.00000 0.00007 0.00000 -0.00007 0.00006 0.00001 -0.00007 0.00006 0.00001 0.00014 -0.00004 -0.00009 0.00014 -0.00004 -0.00009 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00013 -0.00018 0.00005 0.00013 -0.00018 0.00005 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00006 0.00006 -0.00011 0.00006 0.00006 -0.00011 -0.00047 -0.00050 -0.00050 -0.00052 0.00065 -0.00038 0.00068 -0.00035 0.00003 -0.00007 0.00000 -0.00010 0.00065 -0.00038 0.00068 -0.00035 0.00003 -0.00007 0.00000 -0.00010 -0.00067 -0.00066 0.00033 0.00035 -0.00067 -0.00066 0.00033 0.00035 0.00034 -0.00001 0.00044 0.00009 0.00034 -0.00001 0.00044 0.00009 -0.00033 0.00005 -0.00034 0.00003 -0.00033 0.00005 -0.00034 0.00003 0.00001 -0.00037 0.00035 -0.00002 0.00001 -0.00037 0.00035 -0.00002 0.00017 0.00017 -0.00011 -0.00011 0.00025 0.00003 -0.00007 0.00003 -0.00007 -0.00002 -0.00002 -0.00003 0.00001 -0.00003 0.00001 -0.00005 0.00007 -0.00005 0.00007 0.00015 0.00002 0.00015 0.00002 -0.00014 0.00009 0.00006 -0.00014 0.00009 0.00006 0.00011 0.00006 -0.00015 0.00011 0.00006 -0.00015 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00022 -0.00028 0.00006 0.00022 -0.00028 0.00006 0.00004 0.00000 -0.00005 0.00004 0.00000 -0.00005 0.00008 0.00011 -0.00019 0.00008 0.00011 -0.00019 -0.00067 -0.00060 -0.00060 -0.00054 0.00071 -0.00017 0.00065 -0.00023 -0.00010 -0.00014 -0.00004 -0.00008 0.00071 -0.00017 0.00065 -0.00023 -0.00010 -0.00014 -0.00004 -0.00008 -0.00063 -0.00058 0.00023 0.00028 -0.00063 -0.00058 0.00023 0.00028 0.00030 0.00003 0.00034 0.00007 0.00030 0.00003 0.00034 0.00007 -0.00028 0.00005 -0.00032 0.00000 -0.00028 0.00005 -0.00032 0.00000 0.00003 -0.00030 0.00029 -0.00004 0.00003 -0.00030 0.00029 -0.00004 2.66527 2.66527 2.65394 2.65394 2.81142 2.68018 2.69127 2.68018 2.69127 2.65148 2.65148 2.66260 2.06449 2.66260 2.06449 2.65293 2.06424 2.65293 2.06424 2.65619 2.06506 2.65619 2.06506 2.13552 2.12557 2.02189 2.13552 2.12557 2.02189 2.08414 2.03240 2.16646 2.08414 2.03240 2.16646 2.13425 2.07285 2.07607 2.13425 2.07285 2.07607 2.04057 2.11506 2.12751 2.04057 2.11506 2.12751 2.06408 2.12066 2.09844 2.06408 2.12066 2.09844 2.06546 2.07862 2.13910 2.06546 2.07862 2.13910 2.46963 -0.69444 -0.69444 2.42467 -0.04518 3.11729 3.11764 -0.00307 -3.11641 0.01922 0.00409 3.13972 -0.04518 3.11729 3.11764 -0.00307 -3.11641 0.01922 0.00409 3.13972 -3.12161 0.01084 -0.00034 3.13212 -3.12161 0.01084 -0.00034 3.13212 -0.00170 3.13832 -3.13732 0.00270 -0.00170 3.13832 -3.13732 0.00270 -3.13899 0.00302 0.01181 -3.12936 -3.13899 0.00302 0.01181 -3.12937 3.13997 -0.00205 -0.00007 3.14110 3.13997 -0.00205 -0.00007 3.14110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000024 0.001209 0.000283 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.433254e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 7 8 15 16 6 7 9 8 10 11 12 13 17 14 18 15 19 16 20 15 21 16 22 1.4103 1.4103 1.4045 1.4045 1.4876 1.4183 1.4242 1.4183 1.4242 1.4031 1.4031 1.409 1.0925 1.409 1.0925 1.4039 1.0923 1.4039 1.0923 1.4055 1.0928 1.4055 1.0928 -DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 6 6 7 5 5 8 1 1 5 2 2 6 5 5 13 6 6 14 7 7 15 8 8 16 9 9 15 10 10 16 3 3 11 4 4 12 5 5 5 6 6 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 16 16 16 7 9 9 8 10 10 5 11 11 6 12 12 13 17 17 14 18 18 15 19 19 16 20 20 15 21 21 16 22 22 11 13 13 12 14 14 122.3647 121.781 115.8426 122.3647 121.7811 115.8426 119.4064 116.4447 124.138 119.4064 116.4447 124.138 122.2825 118.7667 118.95 122.2825 118.7667 118.9499 116.9034 121.2002 121.8942 116.9034 121.2002 121.8942 118.2605 121.5048 120.2346 118.2606 121.5048 120.2346 118.3379 119.0896 122.5724 118.338 119.0896 122.5724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 1 1 5 5 2 2 6 6 5 5 17 17 6 6 18 18 7 7 19 19 8 8 20 20 9 9 21 21 10 10 22 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 8 10 8 10 1 11 1 11 13 17 13 17 2 12 2 12 14 18 14 18 15 19 15 19 16 20 16 20 15 21 15 21 16 22 16 22 3 13 3 13 4 14 4 14 3 11 3 11 4 12 4 141.5374 -39.7543 -39.7543 138.9541 -2.6297 178.6175 178.5902 -0.1626 -178.5513 1.1097 0.2365 179.8975 -2.6297 178.6175 178.5903 -0.1625 -178.5513 1.1096 0.2364 179.8974 -178.8191 0.6544 -0.0326 179.4409 -178.8192 0.6544 -0.0326 179.4409 -0.1146 179.8106 -179.7749 0.1502 -0.1146 179.8106 -179.7749 0.1502 -179.8351 0.1701 0.6953 -179.2995 -179.8351 0.1701 0.6953 -179.2996 179.9054 -0.0998 -0.0207 179.974 179.9054 -0.0998 -0.0207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.12201279999988 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-0.13627 0.21991 -0.47839 -0.57482 0.03212 -0.81595 -0.09304 -0.41806 0.57263 0.30470 -0.21638 -0.00756 0.30184 0.93442 -0.55923 -1.83530 -0.48861 -1.69348 -1.96832 2.28304 0.28343 0.50008 0.65746 0.55992 -2.06892 -2.23890 -0.11165 0.15681 -0.32844 -0.15219 -0.06626 -0.04837 -0.08047 -0.12920 0.04735 -0.07684 -0.00086 0.01520 -0.00270 -0.05419 0.04394 0.06544 -0.01684 -0.02558 -0.01731 -0.00199 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13091 0.86136 1.02449 0.90580 1.36714 1.25688 1.32497 0.44726 0.39061 0.44079 1.13091 0.86136 1.02449 0.90580 1.36714 1.25684 1.32501 0.44726 0.39058 0.44081 1.13092 0.86136 1.02432 0.90523 1.12230 1.42016 1.40611 0.30889 0.49175 0.49320 1.13092 0.86136 1.02432 0.90523 1.12230 1.42017 1.40611 0.30889 0.49175 0.49321 1.17423 0.81390 0.74511 0.44442 0.90718 0.88795 0.85417 -0.09070 0.02609 0.13252 1.17423 0.81390 0.74511 0.44442 0.90718 0.88796 0.85416 -0.09070 0.02602 0.13259 1.17441 0.81382 0.78107 0.28762 0.91810 0.79488 0.81701 -0.05005 0.07952 0.12529 1.17441 0.81382 0.78107 0.28762 0.91810 0.79487 0.81703 -0.05005 0.07949 0.12532 1.17439 0.81398 0.75584 0.52578 0.92785 0.87392 0.81469 0.03470 0.14983 0.19516 1.17439 0.81398 0.75584 0.52578 0.92785 0.87396 0.81466 0.03470 0.14981 0.19518 1.17424 0.81414 0.74378 0.55920 0.91402 0.89774 0.86097 0.15248 0.20498 0.23124 1.17424 0.81414 0.74378 0.55920 0.91402 0.89776 0.86095 0.15248 0.20496 0.23126 1.17429 0.81415 0.74752 0.54218 0.92608 0.88455 0.84277 0.09099 0.18043 0.20954 1.17429 0.81415 0.74752 0.54218 0.92608 0.88458 0.84275 0.09099 0.18041 0.20956 1.17444 0.81398 0.78585 0.26500 0.70644 0.93279 0.88638 0.00654 -0.02566 0.07059 1.17444 0.81398 0.78585 0.26500 0.70644 0.93281 0.88636 0.00654 -0.02572 0.07065 0.51469 0.23121 0.51469 0.23122 0.50465 0.21225 0.50465 0.21225 0.51086 0.22756 0.51086 0.22755 0.0000 -0.0002 1.5760 1.5760 -97.7096 -85.0481 -87.4036 0.6487 0.0001 0.0002 -7.6559 5.0057 2.6502 0.6487 0.0001 0.0002 -0.0026 -0.0038 -16.9228 0.0029 0.0009 -14.6475 -0.0045 0.0027 7.4475 -18.3824 -4420.7403 -617.4122 -359.8476 36.5837 0.0048 -13.1470 -0.0173 -0.0028 -0.0084 -669.5538 -673.2841 -147.7473 -0.0001 0.0013 -12.1985 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.12201279999988 AuxInfo=1/0/N:13,14,9,10,11,12,15,16,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22FFFFC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s1s5;s2s6;s5;s6;s7;s8;s9;s10;s3s11s13;s4s12s14;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.867195 0.000000 4.803092 6.339164 0.000000 6.339167 4.803092 9.965657 0.000000 2.442268 2.907754 4.239807 5.727151 0.000000 2.907755 2.442268 5.727151 4.239807 1.487604 0.000000 1.410308 4.166549 3.675136 6.608825 1.418274 2.546229 0.000000 4.166549 1.410308 6.608824 3.675136 2.546229 1.418275 3.762155 0.000000 3.709763 2.898349 3.699382 6.576056 1.424195 2.544202 2.408482 3.106804 0.000000 2.898351 3.709764 6.576056 3.699382 2.544203 1.424195 3.106806 2.408482 3.750872 0.000000 2.391687 5.123143 2.411486 7.996268 2.492740 3.854509 1.403113 4.977990 2.829059 4.472710 0.000000 5.123144 2.391688 7.996267 2.411486 3.854509 2.492740 4.977990 1.403113 4.472709 2.829059 6.272466 0.000000 4.205920 4.127148 2.422275 7.968739 2.481363 3.846135 2.796268 4.487089 1.409005 4.947426 2.463940 5.868235 0.000000 4.127151 4.205920 7.968739 2.422275 3.846135 2.481363 4.487091 2.796268 4.947426 1.409005 5.868236 2.463940 6.233084 0.000000 3.665076 5.067228 1.404462 8.561520 2.835351 4.322743 2.392130 5.231310 2.415807 5.204766 1.403894 6.609968 1.405518 6.587268 0.000000 5.067231 3.665076 8.561520 1.404462 4.322743 2.835351 5.231311 2.392130 5.204765 2.415807 6.609968 1.403895 6.587267 1.405518 7.157300 0.000000 4.603939 2.415430 4.578642 6.296831 2.172414 2.750686 3.403920 2.854756 1.092479 4.015373 3.921507 4.110774 2.160786 4.999979 3.404495 5.005395 0.000000 2.415435 4.603940 6.296833 4.578641 2.750687 2.172414 2.854759 3.403920 4.015374 1.092479 4.110777 3.921507 4.999981 2.160786 5.005398 3.404495 4.490517 0.000000 2.617734 6.111819 2.665652 8.723543 3.476928 4.725443 2.179398 5.902293 3.921305 5.150594 1.092312 7.141712 3.457564 6.518523 2.187353 7.368371 5.013769 4.630769 0.000000 6.111820 2.617735 8.723542 2.665652 4.725443 3.476928 5.902293 2.179398 5.150592 3.921305 7.141711 1.092312 6.518521 3.457564 7.368370 2.187353 4.630766 5.013769 8.039449 0.000000 5.298347 4.614189 2.653743 8.702115 3.474604 4.731062 3.888926 5.182426 2.188302 5.883684 3.446397 6.530063 1.092771 7.110424 2.171731 7.354488 2.508983 5.991617 4.351896 7.067309 0.000000 4.614192 5.298347 8.702117 2.653743 4.731062 3.474604 5.182428 3.888926 5.883684 2.188302 6.530065 3.446397 7.110424 1.092771 7.354489 2.171731 5.991615 2.508983 7.067311 4.351896 8.013438 0.000000 1.2940479 0.2655317 0.2294387 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= 167 167 168 168 168 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5886 NPrTT= 31230 LenC2= 5260 LenP2D= 18068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.04D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 166 166 167 167 167 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -859.075026438449 -859.110684179042 -0.035657740593 -859.238220152571 -0.127535973530 -859.251831471513 -0.013611318942 -859.260831151002 -0.008999679489 -859.262287620345 -0.001456469342 -859.262406645844 -0.000119025499 -859.262408654462 -0.000002008619 -859.262465510072 -0.000056855609 -859.262465647656 -0.000000137584 -859.262465613303 0.000000034353 -859.262465701631 -0.000000088329 -859.262465703547 -0.000000001915 -859.262465703752 -0.000000000205 -859.262465703768 -0.000000000017 -859.262465703770 -0.000000000002 -859.262465704 16 8.562883241160e+02 -4.085548107833e+03 1.337425110426e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 939524096 MDV= 828729806 LenX= 828729806 LenY= 828699781 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.14442534e-08 -6.30070994e-05 6.20059279e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 9 9 9 9 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.028405753 -0.042118784 -0.030090096 -0.028405534 0.042124270 -0.030081307 -0.059065646 0.001481380 0.000151873 0.059065713 -0.001481425 0.000151573 -0.001471341 0.003404976 -0.000301559 0.001471274 -0.003404260 -0.000302786 -0.021287744 0.031161845 0.023865222 0.021288296 -0.031165717 0.023858850 0.002286430 0.004536332 0.001799082 -0.002286400 -0.004537648 0.001798663 -0.000312506 0.000241659 0.000184590 0.000311449 -0.000242460 0.000184981 -0.001871463 0.005892450 0.004038723 0.001871331 -0.005892945 0.004037476 0.039407031 -0.000611469 0.000263062 -0.039406973 0.000611692 0.000262676 0.001106879 0.000443116 0.000339082 -0.001106695 -0.000443122 0.000338960 -0.000786296 -0.000900431 -0.000649950 0.000786427 0.000900755 -0.000649841 -0.003551544 0.000501375 0.000400347 0.003551560 -0.000501589 0.000400382 0.059065713 0.017954799 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -859.282373834625 -859.282606748660 -0.000232914035 -859.282606314978 0.000000433682 -859.282607685829 -0.000001370851 -859.282586918196 0.000020767633 -859.282586814148 0.000000104049 -859.282587025257 -0.000000211109 -859.282587041634 -0.000000016377 -859.282587050701 -0.000000009067 -859.282587050762 -0.000000000061 -859.282587050767 -0.000000000005 -859.282587051 11 8.552932610820e+02 -4.048278354006e+03 1.319411456595e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 939524096 MDV= 828729806 LenX= 828729806 LenY= 828699781 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= 14878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.295219 -24.295218 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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 1.13099 0.86132 1.02589 0.91940 1.36616 1.18886 1.36123 0.46631 0.38673 0.48647 1.13099 0.86132 1.02589 0.91940 1.36616 1.18883 1.36126 0.46631 0.38672 0.48649 1.13099 0.86132 1.02677 0.91675 1.09226 1.42525 1.39802 0.33988 0.49867 0.50476 1.13099 0.86132 1.02677 0.91675 1.09226 1.42526 1.39801 0.33988 0.49867 0.50477 1.17428 0.81391 0.74680 0.45896 0.89987 0.89908 0.82755 -0.10224 -0.10712 0.19028 1.17428 0.81391 0.74680 0.45896 0.89987 0.89909 0.82754 -0.10224 -0.10719 0.19035 1.17452 0.81381 0.77576 0.36594 0.91003 0.74846 0.82652 -0.02233 0.02913 0.16665 1.17452 0.81381 0.77576 0.36594 0.91003 0.74844 0.82653 -0.02233 0.02910 0.16667 1.17439 0.81400 0.75495 0.55319 0.92277 0.91403 0.76881 0.04450 0.12762 0.21158 1.17439 0.81400 0.75495 0.55319 0.92277 0.91405 0.76879 0.04450 0.12761 0.21160 1.17427 0.81414 0.74511 0.56695 0.90920 0.92408 0.82756 0.14223 0.17183 0.24447 1.17427 0.81414 0.74511 0.56695 0.90920 0.92410 0.82754 0.14223 0.17181 0.24448 1.17433 0.81414 0.74856 0.55121 0.91976 0.91171 0.80701 0.09258 0.14333 0.23482 1.17433 0.81414 0.74856 0.55121 0.91976 0.91173 0.80699 0.09258 0.14331 0.23483 1.17454 0.81399 0.78240 0.31822 0.68041 0.95397 0.84883 0.00459 -0.09696 0.15115 1.17454 0.81399 0.78240 0.31822 0.68041 0.95399 0.84881 0.00459 -0.09700 0.15119 0.51280 0.22258 0.51280 0.22258 0.50256 0.21305 0.50256 0.21305 0.50845 0.22839 0.50845 0.22839 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 F F F F C C C C C C C C C C C C H H H H H H -0.193360 -0.193360 -0.194668 -0.194668 0.198632 0.198632 0.211509 0.211509 -0.285861 -0.285861 -0.519831 -0.519830 -0.397444 -0.397444 0.368862 0.368862 0.264617 0.264617 0.284390 0.284390 0.263154 0.263154 0.00000 1.15669111e-06 -4.96284789e-05 4.94996571e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0001 1.2582 1.2582 -100.9080 -83.9844 -90.2353 -0.3109 0.0000 0.0006 -9.1987 7.7248 1.4739 -0.3109 0.0000 0.0006 -0.0027 -0.0024 -34.0509 0.0019 0.0011 -18.0743 -0.0034 0.0035 3.0277 -13.0200 -4738.0709 -803.0986 -203.0075 32.5852 0.0045 -37.5111 -0.0307 -0.0023 -0.0296 -691.7467 -708.0745 -165.5152 0.0012 -0.0014 -10.6616 0 -859.2825871 9.099E-9 4.74E-5 -6.8390278,5.7432112,1.0958166,-0.2311436,-0.0000061,0.0004666 C01 [X(C12H6F4)] 0.0000012 -0.0000496 0.4949966 @ 0.000040228 -0.000098544 -0.000014502 -0.000040230 0.000098572 -0.000014488 0.000040628 0.000005597 -0.000008756 -0.000040627 -0.000005597 -0.000008765 -0.000092489 0.000074364 0.000025841 0.000092482 -0.000074382 0.000025834 -0.000028054 0.000039849 -0.000043908 0.000028070 -0.000039851 -0.000043916 -0.000008777 -0.000019975 0.000000079 0.000008772 0.000019979 0.000000071 0.000024817 0.000104072 0.000042707 -0.000024824 -0.000104083 0.000042680 0.000075836 0.000036806 -0.000009697 -0.000075833 -0.000036801 -0.000009714 -0.000126590 -0.000062534 0.000008784 0.000126590 0.000062536 0.000008799 0.000004441 0.000001188 0.000006719 -0.000004438 -0.000001198 0.000006719 0.000006808 -0.000022894 -0.000010164 -0.000006809 0.000022900 -0.000010165 -0.000004399 0.000007511 0.000002925 0.000004398 -0.000007515 0.000002920 220.12201279999988 AuxInfo=1/0/N:13,14,9,10,11,12,15,16,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22FFFFC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s1s5;s2s6;s5;s6;s7;s8;s9;s10;s3s11s13;s4s12s14;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000249412 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H6F4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.12201279999988 0 1 AuxInfo=1/0/N:13,14,9,10,11,12,15,16,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22FFFFC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s1s5;s2s6;s5;s6;s7;s8;s9;s10;s3s11s13;s4s12s14;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14869.inp" -scrdir="/scratch/" chk=000249412-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 000249412 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 19 19 19 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000121 0.000046 0.001323 0.000393 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.612575e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1014.2910407807 172 408 172 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 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 0 220.12201279999988 AuxInfo=1/0/N:13,14,9,10,11,12,15,16,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22FFFFC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s1s5;s2s6;s5;s6;s7;s8;s9;s10;s3s11s13;s4s12s14;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.867194 0.000000 4.803092 6.339164 0.000000 6.339166 4.803093 9.965657 0.000000 2.442267 2.907754 4.239808 5.727150 0.000000 2.907754 2.442268 5.727150 4.239808 1.487604 0.000000 1.410308 4.166549 3.675136 6.608825 1.418275 2.546230 0.000000 4.166549 1.410308 6.608824 3.675136 2.546229 1.418275 3.762156 0.000000 3.709763 2.898348 3.699382 6.576055 1.424196 2.544202 2.408483 3.106804 0.000000 2.898351 3.709764 6.576056 3.699383 2.544202 1.424195 3.106806 2.408483 3.750872 0.000000 2.391688 5.123143 2.411486 7.996268 2.492741 3.854509 1.403113 4.977990 2.829059 4.472710 0.000000 5.123144 2.391688 7.996267 2.411486 3.854509 2.492741 4.977991 1.403114 4.472709 2.829059 6.272466 0.000000 4.205919 4.127147 2.422275 7.968738 2.481363 3.846134 2.796268 4.487089 1.409005 4.947426 2.463940 5.868235 0.000000 4.127150 4.205920 7.968739 2.422276 3.846134 2.481362 4.487091 2.796269 4.947425 1.409005 5.868236 2.463941 6.233084 0.000000 3.665075 5.067228 1.404462 8.561520 2.835351 4.322742 2.392130 5.231309 2.415807 5.204766 1.403894 6.609968 1.405518 6.587267 0.000000 5.067230 3.665076 8.561520 1.404462 4.322742 2.835351 5.231311 2.392131 5.204765 2.415807 6.609968 1.403894 6.587267 1.405518 7.157299 0.000000 4.603939 2.415430 4.578642 6.296830 2.172414 2.750686 3.403920 2.854755 1.092480 4.015373 3.921507 4.110774 2.160787 4.999978 3.404495 5.005395 0.000000 2.415435 4.603941 6.296833 4.578642 2.750687 2.172415 2.854759 3.403921 4.015375 1.092480 4.110777 3.921508 4.999980 2.160786 5.005397 3.404495 4.490517 0.000000 2.617735 6.111818 2.665652 8.723543 3.476927 4.725443 2.179397 5.902293 3.921305 5.150594 1.092312 7.141712 3.457563 6.518522 2.187353 7.368370 5.013769 4.630769 0.000000 6.111820 2.617735 8.723542 2.665652 4.725443 3.476928 5.902294 2.179399 5.150592 3.921305 7.141712 1.092312 6.518521 3.457564 7.368370 2.187354 4.630766 5.013770 8.039449 0.000000 5.298347 4.614189 2.653743 8.702116 3.474604 4.731062 3.888927 5.182426 2.188303 5.883684 3.446397 6.530064 1.092771 7.110424 2.171731 7.354488 2.508984 5.991617 4.351896 7.067310 0.000000 4.614192 5.298348 8.702117 2.653743 4.731062 3.474604 5.182429 3.888927 5.883684 2.188303 6.530065 3.446398 7.110424 1.092771 7.354489 2.171731 5.991616 2.508983 7.067312 4.351897 8.013439 0.000000 C12H6F4 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 0 220.12201279999988 AuxInfo=1/0/N:13,14,9,10,11,12,15,16,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22FFFFC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s1s5;s2s6;s5;s6;s7;s8;s9;s10;s3s11s13;s4s12s14;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.2940479 0.2655317 0.2294387 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= 5886 NPrTT= 31230 LenC2= 5260 LenP2D= 18068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.04D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 166 166 166 166 166 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -859.112142905050 -859.140094451576 -0.027951546526 -859.265399536138 -0.125305084562 -859.276500096040 -0.011100559902 -859.281576084650 -0.005075988610 -859.282576619604 -0.001000534954 -859.282629609437 -0.000052989833 -859.282632548637 -0.000002939200 -859.282597871782 0.000034676855 -859.282597945890 -0.000000074108 -859.282597948443 -0.000000002553 -859.282597985099 -0.000000036656 -859.282597987022 -0.000000001922 -859.282597987128 -0.000000000106 -859.282597987129 -0.000000000001 -859.282597987 15 8.552931923652e+02 -4.048278176677e+03 1.319411345544e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383343. IVT= 109690 IEndB= 109690 NGot= 939524096 MDV= 828729526 LenX= 828729526 LenY= 828699501 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= 14878 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113280429. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 9.50D-15 1.45D-09 XBig12= 4.92D+02 1.71D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.50D-15 1.45D-09 XBig12= 1.05D+02 3.98D+00. 66 vectors produced by pass 2 Test12= 9.50D-15 1.45D-09 XBig12= 7.39D-01 1.17D-01. 66 vectors produced by pass 3 Test12= 9.50D-15 1.45D-09 XBig12= 6.09D-04 2.69D-03. 62 vectors produced by pass 4 Test12= 9.50D-15 1.45D-09 XBig12= 2.52D-07 5.38D-05. 11 vectors produced by pass 5 Test12= 9.50D-15 1.45D-09 XBig12= 6.21D-11 8.32D-07. 3 vectors produced by pass 6 Test12= 9.50D-15 1.45D-09 XBig12= 9.79D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 340 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.921 5.157 123.415 0.000 -0.006 61.055 391.726 12.619 273.999 -0.001 -0.017 100.299 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1005S Sat Feb 3 14:43:09 2018 -24.29522 -24.29522 -24.29134 -24.29134 -10.01718 -10.01717 -10.01470 -10.01469 -9.95512 -9.95497 -9.94205 -9.94204 -9.94140 -9.94139 -9.93660 -9.93660 -1.12469 -1.12440 -1.12082 -1.12082 -0.82811 -0.81212 -0.74413 -0.71458 -0.71175 -0.68680 -0.60106 -0.59818 -0.58127 -0.56442 -0.51711 -0.50804 -0.48525 -0.48095 -0.46544 -0.45777 -0.45030 -0.42663 -0.42585 -0.41890 -0.41567 -0.40518 -0.39889 -0.39590 -0.38794 -0.37856 -0.36399 -0.34551 -0.33787 -0.33196 -0.32933 -0.32447 -0.32067 -0.26751 -0.25393 -0.25092 -0.22478 -0.08559 -0.06792 -0.06456 -0.03619 0.00481 0.02141 0.05569 0.05675 0.06323 0.08728 0.10725 0.11878 0.12964 0.13317 0.14417 0.14663 0.15694 0.16978 0.19783 0.19848 0.20876 0.22507 0.24303 0.24446 0.25610 0.26668 0.27852 0.29350 0.29437 0.30452 0.31260 0.31883 0.33636 0.33936 0.33951 0.34792 0.35564 0.35889 0.36257 0.36925 0.37214 0.38016 0.38247 0.39179 0.39908 0.41240 0.42224 0.43068 0.43716 0.46060 0.47295 0.48655 0.49583 0.51576 0.51794 0.55425 0.56245 0.57071 0.59035 0.59878 0.60800 0.62183 0.67846 0.70502 0.73039 0.78245 0.84814 0.85452 0.87376 0.87596 0.87807 0.88396 0.89425 0.91224 0.92908 0.93045 0.93593 0.94512 0.96928 0.98660 0.99653 1.00589 1.04623 1.05791 1.07949 1.09392 1.09966 1.13793 1.17776 1.19982 1.20948 1.25346 1.27716 1.39819 1.42295 1.88082 1.88440 1.94278 1.94854 22.18704 22.37036 22.45494 22.50217 22.53742 22.54121 22.60171 22.63679 22.64146 22.67405 22.73599 22.74651 52.95718 52.95736 52.98501 52.98896 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 F F F F C C C C C C C C C C C C H H H H H H -0.193357 -0.193357 -0.194669 -0.194669 0.198612 0.198613 0.211502 0.211501 -0.285848 -0.285848 -0.519826 -0.519826 -0.397444 -0.397444 0.368867 0.368867 0.264620 0.264620 0.284390 0.284390 0.263154 0.263154 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 F F F F C C C C C C C C C C C C -0.193357 -0.193357 -0.194669 -0.194669 0.198612 0.198613 0.211502 0.211501 -0.021228 -0.021228 -0.235436 -0.235436 -0.134291 -0.134290 0.368867 0.368867 0.00000 -1.20324574e-07 -5.03358163e-05 -4.94984870e-01 2.06921093e+02 5.15668597e+00 1.23415280e+02 -3.48764486e-04 -6.21718600e-03 6.10545369e+01 -6.7279 -4.1661 -0.0002 0.0008 0.0009 1.8628 45.7461 57.2410 78.4538 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.7460 57.2409 78.4536 160.1638 203.4386 218.9427 221.2666 235.0674 310.6134 312.5919 326.8946 387.6385 449.1889 453.3948 476.8799 490.6745 496.9252 524.1456 568.0064 598.7384 604.7619 649.0467 699.2046 712.5671 714.1611 729.9237 808.3475 821.9729 852.5006 852.6556 921.2970 939.8461 947.1760 949.2163 992.5207 1078.9125 1093.1580 1134.2623 1145.4215 1200.0347 1215.4670 1256.2780 1263.0901 1303.5042 1347.0627 1373.8183 1410.5400 1422.9671 1472.7257 1514.1273 1582.8751 1594.2734 1621.9589 1622.2078 3173.5706 3173.5877 3192.0649 3192.1412 3195.6602 3195.7365 13.2197 6.2137 9.2021 8.5298 7.6647 7.1292 9.3000 10.0250 13.6147 9.7328 10.1823 5.8162 3.1169 4.1726 4.4152 7.1550 9.4623 9.9670 6.5711 4.4260 3.6696 6.1602 3.8400 7.6098 6.2306 3.1600 1.3384 1.5491 1.5744 1.5864 4.6648 5.0782 1.3355 1.3465 7.4859 2.1461 1.5829 1.7116 1.4130 2.5767 2.8328 1.5510 1.9767 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