Gaussian 09 GINC-KIMIK2124 CBGUSER 000036979 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:11,10,9,12,8,6,4,3,7,5,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26OOC3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;s1s3s4;;s2s3s6;s4s6;s3;s4;s6;s1;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21159.inp" -scrdir="/scratch/" chk=000036979.chk nprocshared=8 mem=31GB #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 000036979 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 3 4 4 4 6 6 6 8 9 9 9 10 10 10 11 11 11 12 12 12 5 12 7 23 5 7 9 5 8 10 7 8 11 13 14 15 16 17 18 19 20 21 22 24 25 26 1.3642 1.4122 1.3639 0.9695 1.3947 1.3949 1.4952 1.3948 1.3949 1.4933 1.395 1.3947 1.4934 1.0875 1.0957 1.0942 1.0951 1.0951 1.0956 1.0943 1.0951 1.0953 1.0949 1.0937 1.0947 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 5 7 5 5 7 5 5 8 1 1 3 7 7 8 2 2 3 4 4 6 3 3 3 14 14 15 4 4 4 17 17 18 6 6 6 20 20 21 1 1 1 24 24 25 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 23 7 9 9 8 10 10 3 4 4 8 11 11 3 6 6 6 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 24 25 26 25 26 26 117.8793 111.3446 120.0009 120.0082 119.9908 119.9998 120.7666 119.2336 120.0719 119.9247 120.0033 120.0044 120.7615 119.2341 120.0663 119.9387 119.9951 119.9965 119.9111 120.0923 110.6836 113.2084 110.2582 105.5832 109.4557 107.4736 111.227 111.3861 110.2783 106.5993 109.1907 108.0301 110.3109 111.9743 110.3275 107.4885 109.1669 107.4645 108.4433 111.1748 111.0122 108.2983 108.2761 109.544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 5 5 5 23 23 7 7 9 9 5 5 9 9 5 5 5 7 7 7 8 8 10 10 5 5 10 10 5 5 5 8 8 8 8 8 11 11 7 7 11 11 7 7 7 8 8 8 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 12 12 12 7 7 5 5 5 5 7 7 7 7 9 9 9 9 9 9 5 5 5 5 8 8 8 8 10 10 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 11 11 3 4 24 25 26 3 6 1 4 1 4 2 6 2 6 14 15 16 14 15 16 1 3 1 3 6 13 6 13 17 18 19 17 18 19 2 3 2 3 4 13 4 13 20 21 22 20 21 22 -90.0856 90.0048 177.0684 58.1141 -64.101 10.6698 -169.3429 -179.9088 0.0008 0.0076 179.9171 179.982 -0.0053 0.0656 -179.9217 -128.3398 -10.0256 110.4054 51.5765 169.8908 -69.6782 179.9182 0.0085 -0.0564 -179.9661 -0.0132 179.8558 179.9618 -0.1692 41.2496 160.0162 -80.0459 -138.7252 -19.9587 99.9793 -179.9867 0.0006 0.0627 -179.95 0.0087 -179.8601 179.96 0.0912 60.5626 -179.775 -60.1316 -119.3883 0.2741 119.9175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25494 LenC2= 4837 LenP2D= 16793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.73D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00362 0.00846 0.01099 0.01507 0.01587 0.01637 0.01673 0.01998 0.02155 0.02157 0.02159 0.02182 0.02234 0.02470 0.07052 0.07202 0.07214 0.07292 0.07318 0.07385 0.10280 0.10700 0.13451 0.15829 0.15886 0.15969 0.16000 0.16000 0.16000 0.16001 0.16002 0.16013 0.16030 0.16136 0.16361 0.16613 0.18915 0.23156 0.24057 0.24965 0.24993 0.24998 0.25057 0.25511 0.27094 0.32930 0.33068 0.33752 0.34090 0.34157 0.34186 0.34221 0.34232 0.34244 0.34282 0.34301 0.34324 0.34378 0.34446 0.35013 0.35485 0.37263 0.42744 0.42958 0.45883 0.46477 0.47060 0.48024 0.50574 0.51236 0.53834 RFO step: Lambda=-4.05392334D-08. 1 2 3 0.00129103 0.00000147 0.00000000 0.00000117 0.00000004 0.00000004 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 2.69741 2.78397 2.67166 1.86988 2.68420 2.68200 2.86766 2.68224 2.67798 2.86869 2.67990 2.66918 2.86113 2.07354 2.09643 2.08073 2.09582 2.08514 2.08620 2.09459 2.08973 2.08514 2.08911 2.08138 2.09440 2.09201 1.99078 1.92748 2.05314 2.12134 2.10854 2.04928 2.11744 2.11628 2.05864 2.09042 2.13265 2.04804 2.10000 2.13507 2.11793 2.02799 2.13727 2.14585 2.07154 2.06578 1.95303 1.91364 1.96079 1.86593 1.88331 1.88340 1.93238 1.93476 1.95427 1.89456 1.87636 1.86882 1.94072 1.93785 1.94029 1.89346 1.85342 1.89529 1.84782 1.93620 1.94356 1.91826 1.91457 1.90293 -1.74495 1.45368 -3.13911 1.06370 -1.05918 -0.02646 3.11429 -3.09719 -0.01410 0.02457 3.10766 -3.14130 0.00118 0.01996 -3.12074 -2.14161 -0.07431 2.01983 0.97953 3.04683 -1.14222 3.09513 0.01308 -0.02610 -3.10816 0.00097 -3.13311 3.12222 -0.01187 0.50187 2.60558 -1.59184 -2.61858 -0.51487 1.57089 -3.12889 0.01186 -0.00037 3.14037 -0.01300 3.12110 -3.14124 -0.00713 1.05660 -3.11658 -1.00454 -2.09874 0.01127 2.12331 0.00001 0.00004 -0.00009 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 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 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00013 0.00031 -0.00028 -0.00005 -0.00002 0.00004 0.00000 -0.00009 0.00009 0.00001 0.00001 -0.00002 0.00007 -0.00003 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00005 -0.00004 -0.00036 0.00021 0.00009 -0.00006 -0.00003 0.00002 0.00014 -0.00015 0.00007 -0.00006 -0.00001 0.00013 -0.00002 -0.00011 0.00005 0.00010 -0.00016 -0.00008 0.00002 0.00006 0.00006 0.00007 -0.00003 -0.00010 0.00000 -0.00001 0.00007 -0.00002 -0.00004 -0.00010 0.00008 0.00001 0.00003 -0.00001 0.00003 -0.00007 0.00010 -0.00008 -0.00002 -0.00008 -0.00016 0.00002 0.00005 0.00018 0.00121 0.00109 0.00042 0.00046 0.00039 0.00017 0.00013 -0.00004 0.00009 0.00002 0.00015 -0.00006 -0.00001 -0.00012 -0.00007 -0.00047 -0.00051 -0.00049 -0.00041 -0.00045 -0.00042 0.00003 -0.00011 -0.00011 -0.00024 0.00005 0.00000 0.00019 0.00014 -0.00100 -0.00109 -0.00112 -0.00114 -0.00123 -0.00126 0.00000 -0.00004 0.00003 -0.00001 0.00002 0.00007 -0.00001 0.00004 0.00013 0.00005 -0.00004 0.00016 0.00008 -0.00001 -0.00001 0.00000 -0.00005 0.00000 0.00002 -0.00001 0.00003 0.00002 -0.00004 0.00000 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00003 -0.00003 -0.00009 -0.00002 0.00007 -0.00004 -0.00004 -0.00009 0.00013 0.00017 -0.00019 0.00003 -0.00003 -0.00003 0.00006 0.00002 -0.00003 0.00001 0.00005 -0.00002 -0.00004 -0.00002 -0.00002 0.00004 0.00003 -0.00004 0.00002 -0.00002 0.00006 -0.00008 0.00007 -0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00005 -0.00006 0.00004 0.00000 0.00002 -0.00005 0.00004 0.00007 -0.00007 0.00108 0.00107 0.00039 0.00033 0.00045 0.00007 0.00012 -0.00008 -0.00008 -0.00021 -0.00020 0.00014 0.00009 0.00026 0.00020 -0.00076 -0.00075 -0.00071 -0.00088 -0.00087 -0.00083 0.00006 0.00004 -0.00015 -0.00017 -0.00002 -0.00001 0.00019 0.00020 -0.00029 -0.00019 -0.00019 -0.00051 -0.00040 -0.00040 -0.00011 -0.00006 -0.00012 -0.00007 0.00002 0.00002 0.00003 0.00003 -0.00025 -0.00020 -0.00016 -0.00026 -0.00021 -0.00017 0.00012 0.00030 -0.00033 -0.00004 0.00000 0.00004 0.00003 -0.00008 0.00005 0.00002 0.00004 -0.00003 0.00007 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00039 0.00013 0.00007 0.00000 -0.00008 -0.00002 0.00005 -0.00002 0.00024 -0.00025 0.00002 0.00010 -0.00005 -0.00005 0.00008 0.00007 -0.00014 -0.00002 0.00000 0.00002 0.00003 0.00005 0.00001 -0.00007 -0.00005 0.00001 0.00005 0.00003 -0.00012 -0.00003 0.00005 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00005 -0.00004 -0.00002 -0.00005 -0.00021 0.00006 0.00012 0.00010 0.00229 0.00215 0.00081 0.00079 0.00084 0.00024 0.00025 -0.00012 0.00001 -0.00018 -0.00005 0.00008 0.00007 0.00014 0.00013 -0.00123 -0.00126 -0.00120 -0.00129 -0.00132 -0.00126 0.00009 -0.00006 -0.00026 -0.00041 0.00003 -0.00001 0.00038 0.00034 -0.00129 -0.00127 -0.00130 -0.00165 -0.00163 -0.00167 -0.00011 -0.00010 -0.00009 -0.00008 0.00005 0.00009 0.00003 0.00007 -0.00013 -0.00015 -0.00020 -0.00011 -0.00013 -0.00018 2.69753 2.78428 2.67133 1.86984 2.68421 2.68203 2.86769 2.68217 2.67803 2.86871 2.67994 2.66915 2.86119 2.07353 2.09644 2.08074 2.09582 2.08512 2.08621 2.09458 2.08972 2.08515 2.08911 2.08138 2.09437 2.09200 1.99039 1.92761 2.05321 2.12134 2.10846 2.04925 2.11749 2.11627 2.05888 2.09017 2.13267 2.04814 2.09995 2.13502 2.11800 2.02806 2.13713 2.14583 2.07154 2.06580 1.95306 1.91369 1.96081 1.86586 1.88326 1.88342 1.93243 1.93479 1.95415 1.89453 1.87641 1.86884 1.94073 1.93784 1.94030 1.89344 1.85346 1.89525 1.84780 1.93615 1.94335 1.91832 1.91469 1.90303 -1.74266 1.45583 -3.13829 1.06449 -1.05834 -0.02622 3.11455 -3.09732 -0.01409 0.02439 3.10762 -3.14123 0.00125 0.02010 -3.12061 -2.14283 -0.07556 2.01863 0.97825 3.04552 -1.14347 3.09522 0.01301 -0.02636 -3.10857 0.00100 -3.13312 3.12260 -0.01153 0.50058 2.60431 -1.59315 -2.62023 -0.51650 1.56923 -3.12900 0.01176 -0.00046 3.14029 -0.01296 3.12119 -3.14121 -0.00706 1.05648 -3.11672 -1.00474 -2.09884 0.01114 2.12313 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000012 0.006148 0.001291 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.071966e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 3 4 4 4 6 6 6 8 9 9 9 10 10 10 11 11 11 12 12 12 5 12 7 23 5 7 9 5 8 10 7 8 11 13 14 15 16 17 18 19 20 21 22 24 25 26 1.4274 1.4732 1.4138 0.9895 1.4204 1.4193 1.5175 1.4194 1.4171 1.518 1.4181 1.4125 1.514 1.0973 1.1094 1.1011 1.1091 1.1034 1.104 1.1084 1.1058 1.1034 1.1055 1.1014 1.1083 1.107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 5 7 5 5 7 5 5 8 1 1 3 7 7 8 2 2 3 4 4 6 3 3 3 14 14 15 4 4 4 17 17 18 6 6 6 20 20 21 1 1 1 24 24 25 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 23 7 9 9 8 10 10 3 4 4 8 11 11 3 6 6 6 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 24 25 26 25 26 26 114.063 110.4366 117.6361 121.5436 120.8104 117.4149 121.3204 121.2542 117.9514 119.7724 122.1918 117.344 120.3212 122.3303 121.3482 116.1952 122.4566 122.9481 118.6903 118.3602 111.9001 109.6433 112.3451 106.9101 107.9054 107.9111 110.7172 110.8533 111.9715 108.5503 107.5077 107.0754 111.1951 111.0303 111.1705 108.4871 106.1929 108.592 105.8721 110.9361 111.3576 109.9082 109.6966 109.0297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 5 5 5 23 23 7 7 9 9 5 5 9 9 5 5 5 7 7 7 8 8 10 10 5 5 10 10 5 5 5 8 8 8 8 8 11 11 7 7 11 11 7 7 7 8 8 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 12 12 12 7 7 5 5 5 5 7 7 7 7 9 9 9 9 9 9 5 5 5 5 8 8 8 8 10 10 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 11 3 4 24 25 26 3 6 1 4 1 4 2 6 2 6 14 15 16 14 15 16 1 3 1 3 6 13 6 13 17 18 19 17 18 19 2 3 2 3 4 13 4 13 20 21 22 20 21 -99.9783 83.2895 -179.8576 60.9453 -60.6863 -1.5161 178.436 -177.4561 -0.8079 1.4078 178.0561 -179.9835 0.0675 1.1438 -178.8052 -122.705 -4.2575 115.7275 56.1232 174.5707 -65.4444 177.3381 0.7492 -1.4953 -178.0842 0.0557 -179.5141 178.8898 -0.6799 28.7551 149.2887 -91.2059 -150.0334 -29.4998 90.0056 -179.2721 0.6794 -0.0214 179.9301 -0.7451 178.826 -179.9796 -0.4085 60.539 -178.5666 -57.5558 -120.2487 0.6456 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:11,10,9,12,8,6,4,3,7,5,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26OOC3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;s1s3s4;;s2s3s6;s4s6;s3;s4;s6;s1;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.780217 0.000000 2.390263 2.390073 0.000000 2.388579 4.153652 2.415901 0.000000 1.364235 3.661702 1.394747 1.394848 0.000000 4.153891 2.388586 2.416016 2.415893 2.789658 0.000000 3.662046 1.363946 1.394894 2.789706 2.415911 1.394950 0.000000 3.661002 3.660766 2.789758 1.394940 2.416025 1.394743 2.415999 0.000000 2.828427 2.827936 1.495179 3.785385 2.503357 3.785383 2.503263 4.284936 0.000000 2.841094 5.646864 3.789831 1.493315 2.511298 3.777086 4.282935 2.492085 5.013983 0.000000 5.647180 2.841284 3.790014 3.777204 4.282964 1.493392 2.511390 2.491990 5.013981 4.982306 0.000000 1.412237 5.507374 3.230658 3.228130 2.378523 4.974415 4.470065 4.468235 3.426837 3.437874 6.430795 0.000000 4.539643 4.541276 3.877231 2.154379 3.400939 2.156129 3.402142 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13212 0.85964 0.92737 0.88051 1.03180 1.35319 1.11697 0.18743 0.44918 0.32213 1.13219 0.85955 0.94294 0.87574 1.17956 1.00647 1.30976 0.38616 0.18851 0.52410 1.17423 0.81390 0.74652 0.34720 0.92109 0.90028 0.82580 -0.11507 -0.03193 0.26698 1.17430 0.81390 0.75390 0.34736 0.92397 0.90846 0.79371 -0.13470 -0.20158 0.21713 1.17429 0.81380 0.76266 0.31707 0.78505 0.95272 0.85274 0.03493 0.11557 0.19031 1.17428 0.81393 0.75394 0.34435 0.91891 0.91254 0.79677 -0.08697 -0.25998 0.21198 1.17430 0.81381 0.76521 0.33232 0.86546 0.87826 0.84762 0.11705 0.01764 0.19066 1.17434 0.81394 0.74898 0.54843 0.92137 0.93315 0.78655 0.21857 0.25099 0.25831 1.17412 0.81431 0.71808 0.74304 0.95047 0.88855 0.92280 0.32141 0.16306 0.19990 1.17414 0.81430 0.72348 0.71635 0.92173 0.90463 0.92928 0.21357 0.20410 0.22919 1.17414 0.81429 0.72477 0.71275 0.89031 0.93143 0.93312 0.16121 0.22888 0.23836 1.17429 0.81432 0.74771 0.66505 0.90213 0.96772 0.79782 0.16263 0.19040 0.10975 0.52087 0.22810 0.51270 0.25379 0.50924 0.20233 0.51314 0.25806 0.51102 0.24111 0.51555 0.25983 0.51499 0.26487 0.51214 0.25504 0.51619 0.26701 0.51198 0.25153 0.49215 0.13764 0.51780 0.24923 0.52028 0.26483 0.51984 0.26460 -1.2828 -1.1842 -1.6857 2.4268 -72.3227 -62.0056 -74.1481 1.3510 3.9760 1.1415 -2.8306 7.4865 -4.6559 1.3510 3.9760 1.1415 -22.6945 -15.6213 4.5920 9.0467 3.6767 -10.7482 1.2691 -3.1517 0.7814 -1.7252 -1640.4515 -973.8181 -149.3118 40.4618 24.0726 -31.2239 4.0218 -9.1556 -0.9965 -440.8598 -298.4376 -201.3464 5.3245 -5.6989 -8.0117 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 0 152.1058 AuxInfo=1/0/N:11,10,9,12,8,6,4,3,7,5,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26OOC3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;s1s3s4;;s2s3s6;s4s6;s3;s4;s6;s1;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.909342 0.000000 2.440444 2.469977 0.000000 2.462562 4.248352 2.486046 0.000000 1.427407 3.741187 1.420419 1.419381 0.000000 4.266390 2.404161 2.487101 2.486090 2.839851 0.000000 3.726762 1.413783 1.419251 2.835537 2.429416 1.418141 0.000000 3.736786 3.688906 2.829204 1.417128 2.423872 1.412471 2.417925 0.000000 2.883707 2.933694 1.517502 3.878696 2.564309 3.872513 2.554085 4.346406 0.000000 2.918043 5.765856 3.877535 1.518045 2.561096 3.873416 4.353325 2.558323 5.123054 0.000000 5.780086 2.806851 3.865304 3.879599 4.353776 1.514044 2.543895 2.564135 5.094717 5.120199 0.000000 1.473216 5.716835 3.350488 3.226275 2.433664 5.080764 4.583337 4.492448 3.631250 3.386792 6.558915 0.000000 4.624846 4.562206 3.926407 2.169162 3.418508 2.161364 3.410858 1.097272 5.443470 2.752036 2.761295 5.293053 0.000000 3.671310 2.890766 2.188468 4.540275 3.320200 4.215351 2.865793 4.855777 1.109382 5.816698 5.273060 4.608930 5.928254 0.000000 2.369334 4.011754 2.153732 4.054184 2.637764 4.638504 3.451665 4.833113 1.101077 5.050054 5.979623 3.039499 5.910068 1.775867 0.000000 3.615489 3.003783 2.193748 4.532662 3.284831 4.276306 2.933742 4.887416 1.109061 5.799992 5.359800 3.997948 5.967805 1.793681 1.787036 0.000000 2.543253 6.245704 4.104679 2.169580 2.709915 4.615141 4.850434 3.418765 5.124186 1.103410 5.953511 3.087109 3.741346 5.777509 4.833948 5.896058 0.000000 3.911250 6.224119 4.614160 2.171717 3.420816 4.102265 4.847919 2.712791 5.947949 1.103969 5.129181 4.484911 2.502429 6.531310 5.958649 6.669592 1.792017 0.000000 3.348964 6.282008 4.410034 2.189089 3.116294 4.395354 4.890833 3.105276 5.607608 1.108407 5.583251 3.331493 3.192549 6.434979 5.504769 6.124054 1.783799 1.779301 0.000000 6.266504 2.796871 4.217598 4.525302 4.859770 2.173904 2.869825 3.294257 5.299493 5.802015 1.105836 6.873986 3.532528 5.533264 6.252687 5.335090 6.666701 5.919956 6.112391 0.000000 6.275621 3.897837 4.655844 4.086386 4.869432 2.169997 3.460592 2.670450 6.000727 5.077987 1.103411 7.014548 2.405209 6.232983 6.804864 6.317699 6.002967 4.877916 5.491638 1.792823 0.000000 6.248635 2.756972 4.202472 4.530382 4.858237 2.173348 2.849587 3.301599 5.266706 5.803121 1.105511 7.187167 3.541875 5.210357 6.199083 5.596373 6.529638 5.765713 6.403148 1.768299 1.793740 0.000000 4.871959 0.989499 2.513983 4.711398 3.919919 3.244610 1.988674 4.402621 2.418221 6.211124 3.793359 5.648769 5.361259 2.217265 3.513489 2.358332 6.555116 6.779174 6.725027 3.746198 4.879611 3.694409 0.000000 2.066649 6.627051 4.222397 4.146956 3.337013 6.097243 5.539399 5.480428 4.249187 4.088027 7.593253 1.101420 6.255335 5.133988 3.427159 4.639581 3.529618 5.144675 4.041112 7.940818 8.049980 8.170045 6.464179 0.000000 2.136722 5.361367 3.222630 3.685981 2.732856 5.075067 4.406119 4.743413 3.268786 4.153474 6.486138 1.108308 5.619215 4.335775 2.790328 3.335683 4.048222 5.249767 4.023448 6.631977 7.050084 7.128863 5.203027 1.809092 0.000000 2.140990 6.119597 3.856077 3.031922 2.736727 5.087554 4.882723 4.276883 4.453659 2.847230 6.506665 1.107047 4.898387 5.452404 4.021171 4.785481 2.714474 3.925070 2.484744 6.824589 6.805941 7.254801 6.209761 1.805712 1.803888 0.000000 1.3263167 0.7663376 0.5092874 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25494 LenC2= 4826 LenP2D= 16651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.03D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -538.918344691642 -539.008579150776 -0.090234459134 -539.170000067439 -0.161420916664 -539.175211406444 -0.005211339005 -539.181727021369 -0.006515614925 -539.182161810732 -0.000434789363 -539.182168693339 -0.000006882607 -539.182171211481 -0.000002518142 -539.182161395417 0.000009816064 -539.182161488150 -0.000000092733 -539.182161531523 -0.000000043372 -539.182161589520 -0.000000057997 -539.182161596198 -0.000000006678 -539.182161596314 -0.000000000116 -539.182161596325 -0.000000000011 -539.182161596326 -0.000000000001 -539.182161596 16 5.374665833923e+02 -2.706003324913e+03 9.052870410204e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532137. IVT= 86386 IEndB= 86386 NGot= 4160749568 MDV= 4099871332 LenX= 4099871332 LenY= 4099848987 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.04697337e-01 -4.65910805e-01 -6.63186955e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023492616 -0.007654661 0.036251774 0.036040484 -0.004022056 -0.001865958 -0.013624419 -0.013777826 0.003230767 -0.007620479 0.020244221 0.002281197 0.024314593 0.009207207 -0.008425882 0.019533284 0.013815991 -0.002283119 -0.019226452 0.013280048 0.000946809 -0.002213698 -0.007732887 0.001839562 -0.000391100 -0.006169583 0.002246138 -0.005335884 0.005531167 0.004732565 0.006435744 0.000892428 -0.000555982 -0.012722720 -0.002660103 -0.016705411 0.001983173 0.004400471 0.000016659 0.005183123 -0.006869045 0.004312478 -0.004761315 0.003561661 -0.000026571 0.001193056 -0.008747512 -0.006689762 -0.006803428 -0.002403302 0.001024344 0.003103477 0.005027917 -0.001035389 -0.007506828 0.003455812 -0.005442483 0.006756294 -0.004366489 -0.003343464 -0.001165743 0.005390497 -0.000068880 0.007269516 -0.004058022 0.002162520 -0.005121700 -0.016011917 -0.000458125 -0.004532145 -0.001319731 0.003868928 0.003494028 -0.005902184 -0.008057015 -0.000788244 0.006887897 -0.007955699 0.036251774 0.010026777 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -539.197353843795 -539.197373311511 -0.000019467716 -539.197373130120 0.000000181391 -539.197373403434 -0.000000273313 -539.197373408173 -0.000000004740 -539.197373410390 -0.000000002217 -539.197373410523 -0.000000000133 -539.197373410539 -0.000000000016 -539.197373411 8 5.364942333438e+02 -2.676980284352e+03 8.914408963162e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532137. IVT= 86386 IEndB= 86386 NGot= 4160749568 MDV= 4099871332 LenX= 4099871332 LenY= 4099848987 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O 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 -18.785319 -18.770862 -9.953888 -9.946613 -9.941528 -9.911016 -9.904099 -9.903485 -9.899204 -9.893823 -9.884939 -9.880086 -0.961868 -0.944269 -0.772180 -0.708485 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0.26311 0.50887 0.27084 0.50716 0.25652 0.51208 0.27604 0.50707 0.25418 0.48438 0.14948 0.51398 0.25439 0.51320 0.27039 0.51395 0.26204 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O C C C C C C C C C C H H H H H H H H H H H H H H -0.290706 -0.426838 0.188984 0.380237 -0.017087 0.379457 -0.007960 -0.591447 -0.870692 -0.831583 -0.796168 -0.520406 0.238335 0.227774 0.284671 0.228525 0.253354 0.226118 0.220290 0.236319 0.211878 0.238754 0.366141 0.231637 0.216409 0.224004 0.00000 -4.72699636e-01 -3.36840254e-01 -5.59311909e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2015 -0.8562 -1.4216 2.0488 -71.2851 -61.7900 -74.8482 0.1029 5.0566 0.2110 -1.9773 7.5178 -5.5405 0.1029 5.0566 0.2110 -23.5829 -14.3485 6.4170 10.4014 5.5937 -10.3597 0.8490 -2.4970 3.6913 -4.0978 -1705.9262 -987.1064 -154.4303 43.4436 32.3353 -31.1887 6.4310 -3.2439 6.0765 -454.9282 -316.3693 -205.6498 3.2769 2.5969 -4.2308 0 -539.1973734 9.523E-9 2.316E-5 -1.4701041,5.5892959,-4.1191918,0.0764697,3.7594237,0.1568461 C01 [X(C10H14O2)] -0.4726996 -0.3368403 -0.5593119 @ 0.000001940 0.000036585 0.000041936 -0.000077066 0.000052473 -0.000012439 -0.000018458 0.000032152 -0.000024752 -0.000008500 0.000013768 0.000022704 0.000010461 -0.000033630 -0.000014206 -0.000022524 0.000023577 0.000008252 0.000096808 -0.000094959 0.000012269 0.000006280 -0.000014440 -0.000001957 -0.000000031 -0.000002501 -0.000015128 -0.000006584 0.000003011 0.000007170 0.000013904 -0.000002183 0.000005958 -0.000026448 -0.000016726 -0.000049900 0.000003422 0.000001465 0.000009409 -0.000000685 -0.000011327 -0.000004825 -0.000005351 -0.000001134 0.000002109 -0.000001478 0.000000875 -0.000005049 -0.000001865 -0.000001852 -0.000007047 0.000000950 0.000000988 0.000006208 0.000007383 0.000001207 -0.000003744 0.000003247 -0.000004161 0.000012502 0.000000534 -0.000000093 0.000011454 -0.000000002 -0.000004394 0.000013742 0.000003897 0.000003772 0.000009007 0.000001101 0.000005965 -0.000007055 0.000003611 0.000001428 -0.000008954 0.000015455 0.000010135 -0.000007663 152.1058 AuxInfo=1/0/N:11,10,9,12,8,6,4,3,7,5,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26OOC3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;s1s3s4;;s2s3s6;s4s6;s3;s4;s6;s1;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000036979 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:11,10,9,12,8,6,4,3,7,5,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26OOC3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;s1s3s4;;s2s3s6;s4s6;s3;s4;s6;s1;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22386.inp" -scrdir="/scratch/" chk=000036979-Freq.chk nprocshared=8 mem=31GB #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 000036979 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000105 0.000025 0.015519 0.004486 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.222817e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 709.8477443091 148 344 148 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:11,10,9,12,8,6,4,3,7,5,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26OOC3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;s1s3s4;;s2s3s6;s4s6;s3;s4;s6;s1;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.909343 0.000000 2.440444 2.469977 0.000000 2.462562 4.248352 2.486046 0.000000 1.427408 3.741187 1.420419 1.419380 0.000000 4.266390 2.404162 2.487101 2.486090 2.839851 0.000000 3.726761 1.413784 1.419251 2.835537 2.429416 1.418142 0.000000 3.736786 3.688906 2.829205 1.417128 2.423871 1.412472 2.417925 0.000000 2.883707 2.933695 1.517503 3.878696 2.564310 3.872514 2.554085 4.346407 0.000000 2.918044 5.765857 3.877536 1.518046 2.561096 3.873416 4.353325 2.558323 5.123054 0.000000 5.780086 2.806851 3.865304 3.879600 4.353775 1.514044 2.543895 2.564135 5.094718 5.120200 0.000000 1.473216 5.716835 3.350488 3.226275 2.433664 5.080764 4.583337 4.492448 3.631250 3.386793 6.558915 0.000000 4.624846 4.562206 3.926407 2.169162 3.418508 2.161363 3.410858 1.097271 5.443470 2.752036 2.761295 5.293053 0.000000 3.671310 2.890767 2.188468 4.540275 3.320200 4.215352 2.865794 4.855777 1.109382 5.816698 5.273061 4.608929 5.928254 0.000000 2.369335 4.011755 2.153733 4.054184 2.637765 4.638505 3.451665 4.833114 1.101077 5.050054 5.979623 3.039499 5.910068 1.775867 0.000000 3.615490 3.003784 2.193749 4.532662 3.284831 4.276307 2.933742 4.887417 1.109061 5.799992 5.359801 3.997948 5.967806 1.793681 1.787036 0.000000 2.543253 6.245705 4.104679 2.169579 2.709915 4.615141 4.850433 3.418764 5.124186 1.103410 5.953510 3.087110 3.741346 5.777509 4.833948 5.896058 0.000000 3.911250 6.224119 4.614160 2.171717 3.420816 4.102264 4.847919 2.712790 5.947949 1.103969 5.129181 4.484912 2.502429 6.531310 5.958649 6.669592 1.792017 0.000000 3.348964 6.282008 4.410033 2.189089 3.116293 4.395354 4.890832 3.105276 5.607608 1.108408 5.583251 3.331494 3.192549 6.434979 5.504769 6.124054 1.783799 1.779301 0.000000 6.266504 2.796870 4.217598 4.525302 4.859769 2.173904 2.869825 3.294257 5.299494 5.802015 1.105837 6.873987 3.532528 5.533264 6.252687 5.335090 6.666701 5.919956 6.112391 0.000000 6.275621 3.897836 4.655844 4.086386 4.869432 2.169996 3.460592 2.670450 6.000727 5.077987 1.103411 7.014548 2.405209 6.232983 6.804864 6.317699 6.002966 4.877916 5.491637 1.792823 0.000000 6.248635 2.756972 4.202472 4.530382 4.858237 2.173348 2.849588 3.301599 5.266706 5.803121 1.105511 7.187168 3.541875 5.210357 6.199083 5.596373 6.529638 5.765713 6.403147 1.768299 1.793739 0.000000 4.871959 0.989499 2.513983 4.711398 3.919919 3.244610 1.988675 4.402621 2.418221 6.211124 3.793358 5.648769 5.361259 2.217266 3.513489 2.358332 6.555116 6.779174 6.725027 3.746198 4.879610 3.694409 0.000000 2.066650 6.627052 4.222397 4.146957 3.337014 6.097243 5.539399 5.480429 4.249188 4.088027 7.593254 1.101420 6.255336 5.133988 3.427160 4.639581 3.529618 5.144675 4.041112 7.940818 8.049980 8.170045 6.464180 0.000000 2.136722 5.361367 3.222630 3.685980 2.732856 5.075067 4.406117 4.743412 3.268786 4.153473 6.486137 1.108307 5.619215 4.335775 2.790328 3.335683 4.048221 5.249766 4.023447 6.631976 7.050083 7.128863 5.203027 1.809092 0.000000 2.140989 6.119597 3.856077 3.031922 2.736728 5.087554 4.882723 4.276883 4.453659 2.847230 6.506665 1.107047 4.898387 5.452404 4.021171 4.785481 2.714474 3.925070 2.484745 6.824590 6.805941 7.254801 6.209761 1.805712 1.803887 0.000000 C10H14O2 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 0 152.1058 AuxInfo=1/0/N:11,10,9,12,8,6,4,3,7,5,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26OOC3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;s1s3s4;;s2s3s6;s4s6;s3;s4;s6;s1;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3263165 0.7663376 0.5092874 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= 5050 NPrTT= 25494 LenC2= 4826 LenP2D= 16651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.03D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -538.956293591287 -539.032616272806 -0.076322681520 -539.180165761423 -0.147549488617 -539.189831900065 -0.009666138641 -539.196770877780 -0.006938977715 -539.197379666418 -0.000608788638 -539.197391121201 -0.000011454784 -539.197395932789 -0.000004811587 -539.197358058560 0.000037874229 -539.197358042853 0.000000015707 -539.197358215194 -0.000000172342 -539.197358271049 -0.000000055855 -539.197358277601 -0.000000006551 -539.197358277744 -0.000000000143 -539.197358277766 -0.000000000022 -539.197358277779 -0.000000000013 -539.197358278 16 5.364943004162e+02 -2.676980321965e+03 8.914409189624e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532385. IVT= 86634 IEndB= 86634 NGot= 4160749568 MDV= 4099871084 LenX= 4099871084 LenY= 4099848739 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749156 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453419. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.72D-15 1.23D-09 XBig12= 2.55D+02 9.51D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.72D-15 1.23D-09 XBig12= 8.73D+01 1.61D+00. 78 vectors produced by pass 2 Test12= 5.72D-15 1.23D-09 XBig12= 1.97D-01 5.23D-02. 78 vectors produced by pass 3 Test12= 5.72D-15 1.23D-09 XBig12= 3.55D-05 5.99D-04. 41 vectors produced by pass 4 Test12= 5.72D-15 1.23D-09 XBig12= 2.94D-09 6.01D-06. 3 vectors produced by pass 5 Test12= 5.72D-15 1.23D-09 XBig12= 3.56D-13 5.36D-08. 2 vectors produced by pass 6 Test12= 5.72D-15 1.23D-09 XBig12= 5.33D-16 4.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 358 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.936 1.156 132.951 1.362 -0.606 68.254 260.869 9.223 242.131 10.409 -3.308 110.318 (Enter /mnt/data/applications/G09/g09/l716.exe) PT727.300S Thu May 4 17:55:49 2017 -18.78532 -18.77086 -9.95389 -9.94661 -9.94153 -9.91101 -9.90410 -9.90348 -9.89920 -9.89382 -9.88494 -9.88008 -0.96187 -0.94427 -0.77218 -0.70848 -0.69799 -0.64269 -0.63035 -0.61157 -0.58628 -0.53277 -0.50787 -0.48518 -0.45019 -0.41673 -0.40362 -0.39096 -0.38729 -0.37987 -0.36466 -0.36343 -0.35666 -0.35484 -0.34414 -0.32645 -0.31962 -0.31656 -0.30830 -0.30307 -0.28405 -0.26093 -0.21801 -0.20144 -0.18027 -0.02473 -0.01654 0.03159 0.05192 0.08771 0.09921 0.10507 0.10689 0.11430 0.13090 0.13587 0.14866 0.15392 0.15889 0.16422 0.17350 0.17853 0.18028 0.18979 0.19126 0.19592 0.20170 0.21622 0.22903 0.24443 0.25855 0.26205 0.26606 0.27367 0.28561 0.28897 0.31466 0.31699 0.32434 0.33700 0.35783 0.35977 0.36726 0.37488 0.39134 0.39662 0.41097 0.42161 0.43383 0.44875 0.45885 0.46408 0.47035 0.48590 0.48802 0.49933 0.55270 0.58070 0.60300 0.62485 0.65457 0.65704 0.73390 0.73972 0.75708 0.78399 0.80848 0.86034 0.86899 0.89578 0.90394 0.91906 0.92566 0.95766 0.98294 1.00515 1.01758 1.05974 1.06946 1.08561 1.08643 1.09627 1.10374 1.12500 1.13597 1.16446 1.16774 1.18282 1.18909 1.23367 1.28271 1.31182 1.33309 1.38432 1.70531 1.75722 22.30135 22.52349 22.57299 22.59352 22.63212 22.64102 22.64719 22.70334 22.72051 22.82408 41.52375 41.56869 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O C C C C C C C C C C H H H H H H H H H H H H H H -0.290714 -0.426846 0.188944 0.380148 -0.017032 0.379494 -0.007942 -0.591402 -0.870699 -0.831567 -0.796165 -0.520398 0.238337 0.227777 0.284675 0.228519 0.253352 0.226117 0.220287 0.236314 0.211875 0.238750 0.366138 0.231637 0.216404 0.223999 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.290714 -0.060708 0.188944 0.380148 -0.017032 0.379494 -0.007942 -0.353065 -0.129728 -0.131811 -0.109227 0.151641 0.00000 -4.66172936e-01 3.43291220e-01 5.60930920e-01 1.46936261e+02 1.15577727e+00 1.32951493e+02 1.36198244e+00 -6.06360943e-01 6.82542825e+01 -13.4746 -0.0006 -0.0006 -0.0003 2.5881 9.3446 71.1418 88.7838 103.3085 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 71.1277 88.7816 103.2990 119.0716 130.6628 154.2160 163.5671 169.7339 218.1544 265.8297 280.3185 301.8962 315.1518 327.3806 333.5010 397.7548 446.5798 473.8123 522.6843 562.2899 587.5358 651.3801 677.5347 756.2951 799.9162 881.8405 934.7760 953.0746 1011.0255 1018.5468 1028.2582 1040.0471 1043.6539 1050.3294 1080.8913 1112.2547 1151.0732 1177.0331 1211.2644 1259.3269 1341.3075 1377.0895 1386.7030 1392.9586 1401.6667 1404.6116 1428.4732 1449.0169 1456.8789 1457.1009 1468.7555 1470.0881 1477.4929 1483.8076 1491.4890 1493.5155 1612.2014 1616.7697 2952.2303 2955.7134 2968.1517 2980.9842 3019.2752 3041.5122 3050.9338 3058.4620 3088.4880 3091.5128 3100.6101 3107.8619 3119.0086 3575.0730 2.6243 2.7984 1.0320 1.0695 3.1731 1.0892 1.2733 1.9478 3.0272 2.6041 2.6498 1.6249 3.4848 2.7793 3.6947 4.3127 5.2615 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