Gaussian 09 GINC-KIMIK2079 CBGUSER 000256719 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 184.07660639999995 0 1 AuxInfo=1/0/N:12,13,10,11,8,9,7,1,2,6,5,3,4/E:(8,9)/CRV:5.3,6.3,10.2,11.1/rA:24FFOOO1N2CC3C3CCCCHHHHHHHHHHH/rB:;;;;;s1s2;s3s6s7;s4s5s7;s3;s4;s10;s11;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1387.inp" -scrdir="/scratch/" chk=000256719.chk nprocshared=4 mem=3GB #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 000256719 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 19 19 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 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 1 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 4 4 5 6 6 7 7 10 10 10 11 11 11 12 12 12 13 13 13 7 7 8 10 9 11 9 8 24 8 9 12 14 15 13 16 17 18 19 20 21 22 23 1.3491 1.3495 1.3724 1.4672 1.3559 1.471 1.201 1.2757 1.0115 1.5325 1.5493 1.514 1.1034 1.1032 1.5118 1.1065 1.1041 1.0961 1.1001 1.1005 1.0969 1.1011 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 8 1 1 1 2 2 8 3 3 6 4 4 5 3 3 3 12 12 14 4 4 4 13 13 16 10 10 10 18 18 19 11 11 11 21 21 22 3 4 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 11 24 2 8 9 8 9 9 6 7 7 5 7 7 12 14 15 14 15 15 13 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 118.3808 117.9925 122.563 102.9431 110.5937 109.9714 109.6436 109.6629 113.5041 132.6058 105.9274 121.4659 126.4137 106.5687 127.0169 102.9028 108.2749 108.2445 112.8931 112.94 111.0691 109.9966 99.9902 108.224 113.5792 113.1401 111.0054 111.5069 111.3584 111.2702 108.1442 108.0998 106.2395 111.4507 111.4521 111.658 107.358 107.6149 107.0667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 8 8 8 11 11 9 9 9 24 24 1 1 2 2 9 9 1 1 2 2 8 8 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 3 3 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 10 10 10 9 9 11 11 11 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 6 7 12 14 15 5 7 13 16 17 3 7 3 6 3 6 3 6 4 5 4 5 4 5 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 -0.9892 178.6678 -179.2507 -59.519 60.9776 -1.3787 178.9017 74.692 -165.5502 -49.3701 -0.5851 179.8015 97.8618 -82.4341 -14.9795 164.7246 -137.9931 41.711 6.9114 -172.8061 119.4263 -60.2911 -117.5707 62.7119 179.5695 -59.5337 58.7905 63.0859 -176.0173 -57.6932 -63.9609 56.9358 175.26 170.9841 -69.0953 50.5954 59.8681 179.7887 -60.5205 -67.8557 52.0649 171.7556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 144 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 24 24 24 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= 25957 LenC2= 4580 LenP2D= 15389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.40D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00468 0.00577 0.00654 0.00693 0.00807 0.01729 0.02400 0.02727 0.03711 0.04466 0.05127 0.05530 0.05578 0.05614 0.05703 0.05764 0.05808 0.05875 0.07083 0.09564 0.11151 0.11632 0.13563 0.13765 0.15241 0.15593 0.15994 0.16002 0.16014 0.16035 0.16077 0.16203 0.18775 0.21423 0.22316 0.22810 0.23614 0.24300 0.25156 0.25864 0.26065 0.26641 0.28526 0.30522 0.31288 0.32457 0.32986 0.33255 0.33327 0.33354 0.33584 0.33650 0.33676 0.33856 0.34039 0.34152 0.35388 0.36831 0.41261 0.45363 0.48725 0.50057 0.53812 0.73587 0.99825 RFO step: Lambda=-2.91298943D-08. 1 2 0.00081861 0.00000043 0.00000017 0.00000001 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 A37 A38 A39 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 2.70274 2.69726 2.62779 2.81302 2.59709 2.83603 2.35074 2.45037 1.95872 2.89314 2.93796 2.88106 2.09520 2.09491 2.89159 2.08036 2.08633 2.08817 2.08369 2.08356 2.08961 2.08360 2.08487 2.04370 2.02859 2.03971 1.84676 1.92192 1.92002 1.90481 1.88939 1.97607 2.29797 1.92060 2.06448 2.21027 1.90787 2.16503 1.86069 1.89865 1.89754 1.94899 1.95033 1.90593 1.92906 1.79985 1.88810 1.96176 1.95149 1.92659 1.91850 1.93208 1.93107 1.89468 1.89466 1.89193 1.91043 1.93705 1.93520 1.88793 1.88949 1.90251 -0.00491 3.11830 -3.12205 -1.01786 1.05595 -0.03392 3.11206 1.48931 -2.69356 -0.65259 0.00561 -3.11637 0.91609 -2.24110 -1.10394 2.02206 3.07366 -0.08353 0.75207 -2.38528 2.76233 -0.37502 -1.40655 1.73929 -3.14065 -1.04762 1.05016 1.07096 -3.11919 -1.02141 -1.06967 1.02336 3.12114 3.04818 -1.15240 0.96479 1.04772 3.13033 -1.03567 -1.13054 0.95207 3.06926 -0.00003 0.00006 -0.00004 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00007 -0.00005 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00004 0.00003 0.00002 0.00000 -0.00002 0.00004 -0.00002 -0.00004 0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00006 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00020 -0.00010 0.00026 0.00025 0.00027 0.00004 0.00001 -0.00013 -0.00013 -0.00012 -0.00004 -0.00014 0.00003 0.00011 0.00005 0.00013 0.00009 0.00017 -0.00015 -0.00018 -0.00016 -0.00018 -0.00019 -0.00021 0.00004 0.00005 0.00002 0.00006 0.00007 0.00004 0.00003 0.00004 0.00001 -0.00008 -0.00006 -0.00011 -0.00008 -0.00006 -0.00010 -0.00010 -0.00008 -0.00013 -0.00009 0.00013 -0.00008 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00002 0.00012 0.00010 0.00001 0.00002 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00005 -0.00007 -0.00001 0.00002 0.00017 0.00003 -0.00010 0.00003 -0.00015 0.00000 -0.00009 0.00008 0.00006 -0.00014 0.00008 0.00000 0.00000 -0.00007 0.00007 0.00004 -0.00004 0.00010 -0.00006 -0.00002 -0.00003 0.00009 -0.00009 -0.00001 -0.00003 0.00002 0.00001 0.00003 -0.00002 -0.00002 0.00005 -0.00001 0.00001 -0.00001 -0.00002 -0.00043 -0.00067 0.00012 0.00021 0.00012 0.00000 -0.00013 0.00024 0.00022 0.00008 0.00009 0.00034 -0.00118 -0.00138 -0.00124 -0.00144 -0.00112 -0.00132 0.00076 0.00064 0.00081 0.00069 0.00061 0.00049 0.00022 0.00021 0.00018 0.00018 0.00017 0.00014 0.00016 0.00015 0.00012 -0.00019 -0.00016 -0.00016 -0.00016 -0.00013 -0.00013 -0.00009 -0.00006 -0.00005 -0.00011 0.00020 -0.00013 0.00001 -0.00004 -0.00002 -0.00005 -0.00002 0.00000 0.00011 0.00009 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00008 -0.00004 0.00001 0.00001 0.00016 0.00007 -0.00012 0.00000 -0.00011 0.00000 -0.00009 0.00009 0.00006 -0.00015 0.00009 -0.00002 -0.00001 -0.00006 0.00008 0.00004 -0.00002 0.00009 -0.00006 -0.00003 -0.00002 0.00009 -0.00008 0.00003 -0.00003 0.00002 0.00000 0.00003 -0.00004 0.00005 0.00004 -0.00002 0.00000 -0.00002 -0.00004 -0.00063 -0.00077 0.00039 0.00046 0.00039 0.00003 -0.00012 0.00011 0.00009 -0.00004 0.00005 0.00020 -0.00116 -0.00127 -0.00119 -0.00131 -0.00103 -0.00115 0.00060 0.00046 0.00065 0.00050 0.00043 0.00028 0.00026 0.00026 0.00020 0.00025 0.00024 0.00018 0.00019 0.00019 0.00013 -0.00027 -0.00023 -0.00027 -0.00024 -0.00019 -0.00023 -0.00019 -0.00014 -0.00018 2.70263 2.69746 2.62766 2.81304 2.59705 2.83601 2.35069 2.45035 1.95871 2.89325 2.93805 2.88107 2.09521 2.09490 2.89158 2.08035 2.08635 2.08815 2.08371 2.08357 2.08960 2.08360 2.08489 2.04379 2.02855 2.03972 1.84678 1.92208 1.92009 1.90469 1.88938 1.97596 2.29797 1.92051 2.06457 2.21033 1.90772 2.16512 1.86067 1.89864 1.89747 1.94907 1.95037 1.90591 1.92915 1.79978 1.88807 1.96174 1.95158 1.92652 1.91853 1.93205 1.93109 1.89468 1.89469 1.89189 1.91048 1.93709 1.93518 1.88793 1.88947 1.90247 -0.00554 3.11753 -3.12166 -1.01740 1.05634 -0.03388 3.11194 1.48942 -2.69347 -0.65263 0.00567 -3.11617 0.91493 -2.24237 -1.10513 2.02075 3.07263 -0.08468 0.75267 -2.38482 2.76298 -0.37451 -1.40612 1.73957 -3.14039 -1.04736 1.05036 1.07121 -3.11895 -1.02123 -1.06949 1.02355 3.12127 3.04790 -1.15263 0.96453 1.04748 3.13014 -1.03590 -1.13073 0.95193 3.06908 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000012 0.002901 0.000819 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.291160e-08 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 3 4 4 5 6 6 7 7 10 10 10 11 11 11 12 12 12 13 13 13 7 7 8 10 9 11 9 8 24 8 9 12 14 15 13 16 17 18 19 20 21 22 23 1.4302 1.4273 1.3906 1.4886 1.3743 1.5008 1.244 1.2967 1.0365 1.531 1.5547 1.5246 1.1087 1.1086 1.5302 1.1009 1.104 1.105 1.1026 1.1026 1.1058 1.1026 1.1033 -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 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 8 9 8 1 1 1 2 2 8 3 3 6 4 4 5 3 3 3 12 12 14 4 4 4 13 13 16 10 10 10 18 18 19 11 11 11 21 21 22 3 4 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 11 24 2 8 9 8 9 9 6 7 7 5 7 7 12 14 15 14 15 15 13 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 117.0956 116.2297 116.867 105.8118 110.1182 110.009 109.1378 108.254 113.2205 131.6638 110.0425 118.286 126.6394 109.3131 124.047 106.6099 108.7847 108.721 111.6688 111.7459 109.2015 110.5268 103.1237 108.1803 112.4006 111.8122 110.3855 109.922 110.7001 110.6422 108.5572 108.5562 108.3999 109.4598 110.9848 110.8787 108.1707 108.2597 109.0056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 8 8 8 11 11 9 9 9 24 24 1 1 2 2 9 9 1 1 2 2 8 8 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 3 3 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 8 8 10 10 10 9 9 11 11 11 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 6 7 12 14 15 5 7 13 16 17 3 7 3 6 3 6 3 6 4 5 4 5 4 5 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 -0.2812 178.6657 -178.8801 -58.3188 60.5018 -1.9434 178.3079 85.3312 -154.3294 -37.3908 0.3215 -178.555 52.4879 -128.4055 -63.2513 115.8552 176.1076 -4.7859 43.0902 -136.6665 158.2696 -21.487 -80.5893 99.654 -179.946 -60.024 60.17 61.3616 -178.7165 -58.5225 -61.2878 58.6341 178.8281 174.6476 -66.0276 55.2785 60.0298 179.3545 -59.3393 -64.7751 54.5497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.07660639999995 AuxInfo=1/0/N:12,13,10,11,8,9,7,1,2,6,5,3,4/E:(8,9)/CRV:5.3,6.3,10.2,11.1/rA:24FFOOO1N2CC3C3CCCCHHHHHHHHHHH/rB:;;;;;s1s2;s3s6s7;s4s5s7;s3;s4;s10;s11;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.111103 0.000000 3.078000 2.387313 0.000000 2.401900 3.261747 4.574202 0.000000 3.522726 2.959743 4.039265 2.283418 0.000000 3.092170 3.535695 2.425063 3.620963 3.446153 0.000000 1.349057 1.349531 2.320857 2.331679 2.466379 2.452961 0.000000 2.371303 2.358063 1.372358 3.441307 3.158117 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3.206284 7.935076 1.530162 9.085607 0.000000 4.818125 4.380052 2.123231 5.798735 5.804592 2.904378 4.119751 2.723010 5.212272 1.108732 7.046043 2.191342 8.238197 0.000000 4.421546 4.871218 2.122297 5.369782 6.099336 2.929454 4.142007 2.737554 5.205619 1.108577 6.631962 2.192188 7.855537 1.807408 0.000000 4.592646 5.607145 6.063883 2.052918 3.792959 4.474294 4.409485 4.861566 3.257697 6.972882 1.100877 8.255616 2.199364 7.276774 6.626624 0.000000 4.706823 4.935980 5.955679 2.122524 2.505057 4.114779 4.044898 4.602850 2.565286 6.925052 1.104036 8.283197 2.194472 6.992833 6.801038 1.810405 0.000000 5.932430 5.996463 3.389872 7.542698 7.920582 5.094531 5.784573 4.586356 7.134821 2.166455 8.916719 1.105012 10.009032 2.540338 2.540926 9.028611 9.082262 0.000000 4.643252 5.165849 2.665230 6.618463 7.253722 4.836616 4.871715 3.992416 6.320322 2.174546 8.069768 1.102643 8.992967 3.106515 2.534657 8.194778 8.422690 1.792319 0.000000 5.018497 4.710398 2.665553 6.966415 7.009290 4.820077 4.852435 3.981547 6.324815 2.173764 8.408672 1.102573 9.324711 2.531962 3.106481 8.722211 8.575299 1.792251 1.788570 0.000000 5.708664 6.373241 7.740127 3.443821 4.172629 6.357707 5.582243 6.533483 4.185303 8.891487 2.165990 10.092492 1.105776 9.152896 8.753974 2.536964 2.560700 10.985364 10.016261 10.362069 0.000000 4.576491 4.890836 6.713570 2.805013 2.869486 5.646025 4.373581 5.574810 3.036659 8.005274 2.183006 9.112126 1.102595 8.243331 8.076477 3.112570 2.517889 10.078948 9.075101 9.221547 1.788542 0.000000 4.394837 5.506775 6.761988 2.718089 4.005459 5.886524 4.658403 5.748651 3.595903 8.006442 2.182175 9.040370 1.103264 8.448678 7.897304 2.552947 3.109089 9.987989 8.814925 9.306363 1.790090 1.795887 0.000000 4.295957 4.199862 2.691920 4.110793 4.413181 1.036508 3.371628 1.992615 3.809454 2.622677 5.087113 4.145875 6.462708 2.397727 2.430331 5.199167 4.930556 4.610018 4.674710 4.656243 7.239399 6.635560 6.815609 0.000000 1.6830850 0.3763264 0.3615316 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= 147 147 147 147 147 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 25957 LenC2= 4574 LenP2D= 15265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.30D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 148 148 148 148 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -752.221877731112 -752.107842615483 0.114035115629 -752.432441075549 -0.324598460066 -752.345605098685 0.086835976864 -752.510176043686 -0.164570945002 -752.542121494286 -0.031945450600 -752.542314145561 -0.000192651275 -752.542604081385 -0.000289935824 -752.542621566667 -0.000017485282 -752.542528913511 0.000092653156 -752.542528758750 0.000000154761 -752.542529093635 -0.000000334885 -752.542529216788 -0.000000123154 -752.542529241147 -0.000000024359 -752.542529242230 -0.000000001083 -752.542529242262 -0.000000000032 -752.542529242309 -0.000000000047 -752.542529242298 0.000000000011 -752.542529242 18 7.501845561154e+02 -3.517964978897e+03 1.141421573675e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 402653184 MDV= 334952445 LenX= 334952445 LenY= 334928900 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.41039643e-01 8.10151309e-01 7.62565599e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 9 9 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.005996686 -0.009866188 0.065854495 0.009168384 -0.049139550 -0.045083726 0.006386663 -0.002009873 -0.000540003 -0.002336368 -0.000792331 0.012139413 -0.003610581 0.021029541 -0.067919795 -0.023561903 0.006317652 0.004657799 -0.004609063 0.043971265 -0.016523617 -0.000761876 -0.007863089 -0.004451809 0.011870993 -0.016127822 0.056354367 -0.000332659 -0.004961938 -0.000104310 -0.002707307 0.004813708 0.010423614 0.008490325 -0.004489685 -0.003118936 -0.005080188 -0.006431140 -0.009533582 0.002511118 0.003546013 -0.000612156 0.003503779 0.003376718 0.000861219 -0.005317835 0.002872025 -0.005849818 -0.002420090 0.000602914 -0.000677363 0.005390175 0.002664062 -0.000591133 -0.000449749 0.000553877 0.003594598 -0.001824496 0.002012495 -0.002305222 -0.004903264 0.002944755 0.000801044 0.000966428 0.001681822 -0.001145938 0.000055352 -0.002122119 0.004359125 0.015568846 0.007416888 -0.000588266 0.067919795 0.017376262 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -752.567114609219 -752.567123153900 -0.000008544681 -752.567122445987 0.000000707913 -752.567123259509 -0.000000813522 -752.567123285208 -0.000000025698 -752.567123287909 -0.000000002701 -752.567123288077 -0.000000000168 -752.567123288101 -0.000000000024 -752.567123288086 0.000000000015 -752.567123288 9 7.492520048983e+02 -3.483949844382e+03 1.125029816510e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 402653184 MDV= 334952445 LenX= 334952445 LenY= 334928900 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 -24.282562 -24.282022 -18.824749 -18.818073 -18.775953 -14.016475 -10.088491 -10.046483 -10.028450 -9.982602 -9.964000 -9.909657 -9.897610 -1.140124 -1.086032 -1.022686 -1.006557 -0.947623 -0.852500 -0.731480 -0.718488 -0.684006 -0.619626 -0.588319 -0.553186 -0.527757 -0.507825 -0.490792 -0.479396 -0.468395 -0.453759 -0.425461 -0.409151 -0.407218 -0.388273 -0.376264 -0.367833 -0.362807 -0.357175 -0.347805 -0.345160 -0.339494 -0.335291 -0.325590 -0.323711 -0.317575 -0.300144 -0.267796 -0.257101 -0.247027 -0.240782 -0.073512 -0.068109 0.027516 0.036157 0.044221 0.069404 0.079612 0.080892 0.094550 0.102314 0.119638 0.134427 0.142924 0.144690 0.153684 0.155375 0.165661 0.167838 0.176203 0.186084 0.192350 0.207865 0.213454 0.242115 0.253452 0.255805 0.257487 0.262974 0.275911 0.277818 0.285102 0.300655 0.310439 0.323213 0.338273 0.341973 0.356999 0.386064 0.401814 0.412598 0.425876 0.446771 0.460088 0.471393 0.480161 0.521559 0.528090 0.559769 0.582022 0.636808 0.683597 0.727637 0.742289 0.769093 0.788425 0.801541 0.824453 0.828334 0.838220 0.849342 0.885078 0.904687 0.918037 0.930156 0.950217 0.970782 1.011307 1.029805 1.036162 1.042896 1.064550 1.068938 1.074726 1.076818 1.099051 1.117585 1.142030 1.171469 1.217469 1.244297 1.252819 1.295191 1.411174 1.674455 1.707782 1.736679 1.866196 2.096780 22.308541 22.460983 22.468507 22.479538 22.534511 22.602392 22.608313 31.485420 41.501970 41.503685 41.530018 52.955336 53.025031 37.167214 37.167141 29.115641 29.115363 29.116778 22.046601 15.960374 15.955789 15.956832 15.959744 15.959675 15.956367 15.956800 3.398794 3.881684 2.534347 2.521502 2.834977 2.124506 1.728487 1.611650 1.868375 1.638328 1.698665 1.681607 1.999552 1.804585 2.115674 2.193638 1.900967 1.185352 1.639952 1.535350 2.187695 1.757662 1.712844 1.289588 1.704585 2.313515 1.649585 2.539311 2.015675 2.690170 2.042529 2.177929 2.111947 2.121003 2.290667 2.141442 2.037220 2.510324 2.375696 2.423230 2.305591 2.403302 1.673729 1.586044 2.430986 2.846273 1.598856 1.155520 1.325381 2.161771 1.635954 1.325236 0.907927 1.520357 1.237984 1.034753 1.544553 1.559258 1.418062 2.100959 2.045247 1.141029 1.588757 1.567240 1.443466 1.431262 1.926807 1.441926 1.797000 1.731210 1.646122 2.359226 1.759127 1.660137 1.680758 2.111456 2.009412 1.877263 1.963377 1.991345 2.299459 2.394731 2.725990 2.208981 2.670481 2.324271 2.920717 2.563041 2.490879 2.800978 2.692187 2.714707 2.639170 2.744789 2.910613 2.757018 2.732337 2.921776 3.195656 3.064786 2.925212 3.104269 2.822483 3.121262 2.819044 3.047792 2.547285 2.872223 2.656565 2.641547 2.773887 2.838027 2.749154 3.143289 2.798815 3.201071 3.249533 2.826579 2.825997 3.214636 3.759341 5.126534 5.305885 5.306175 6.366527 6.408032 57.413461 57.400974 57.401620 57.405133 57.381290 57.383083 57.380745 80.068423 105.845766 105.848233 105.841445 135.437209 135.434528 7.492520048983D+02 PT1513.200S 2018-02-23T19:41:56.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 F F O O O N C C C C C C C H H H H H H H H H H H -0.128244 -0.135287 -0.218877 -0.228464 -0.176931 -0.323888 0.171090 0.119680 0.201470 -0.250521 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0.44403 -0.54902 -1.04043 0.04205 0.16324 -0.03195 -1.23016 1.10332 0.20166 0.60428 -0.41923 2.15875 -0.32549 -0.06116 0.50405 0.00559 -0.35013 -0.18514 0.17088 0.12941 -0.18361 0.09621 0.65005 0.14529 0.44591 -0.65303 0.04987 0.52921 0.28595 0.01792 0.33524 0.04960 0.17126 -0.03939 -0.07732 -0.03130 0.01918 0.04332 -0.03912 0.00049 -0.04627 -0.00927 0.04578 -0.00135 -0.00177 -0.01340 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13103 0.86125 1.02886 0.92251 1.42705 1.21817 1.26028 0.49066 0.39930 0.42331 1.13103 0.86125 1.02949 0.92169 1.41407 1.33615 1.15529 0.48444 0.46423 0.36469 1.13241 0.85926 0.95439 0.89435 0.97325 1.17399 1.26624 0.15175 0.36420 0.45038 1.13241 0.85925 0.95421 0.89213 1.08554 1.20793 1.12068 0.28884 0.42054 0.28046 1.13256 0.85910 0.98149 0.85457 1.20490 1.04374 1.11896 0.37071 0.36158 0.27400 1.15980 0.83035 0.88877 0.78656 1.10107 0.93722 0.88378 0.31305 0.09912 0.33471 1.17473 0.81354 0.78543 0.52117 0.95008 0.76225 0.65603 0.08548 0.07102 0.01556 1.17454 0.81415 0.79957 0.20773 0.80594 0.89921 0.79707 0.08189 0.02602 0.20830 1.17456 0.81397 0.80771 0.22135 0.86323 0.77342 0.82086 0.07453 0.13979 0.07341 1.17444 0.81422 0.74883 0.60931 0.75152 0.86728 0.95708 0.03687 0.12572 0.16741 1.17446 0.81419 0.75334 0.60946 0.69763 0.88547 0.98637 0.03453 0.11690 0.18470 1.17421 0.81435 0.72633 0.69001 0.87872 0.90035 0.94384 0.14444 0.16503 0.23396 1.17422 0.81441 0.72773 0.67630 0.88259 0.89641 0.94207 0.14749 0.16500 0.23410 0.51313 0.26406 0.51326 0.26342 0.51567 0.25435 0.51017 0.25052 0.50674 0.28145 0.50746 0.25170 0.50742 0.25091 0.50656 0.27451 0.50806 0.23947 0.50800 0.25813 0.49947 0.23868 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 F F O O O N C C C C C C C H H H H H H H H H H H -0.162405 -0.162327 -0.220201 -0.242008 -0.201623 -0.334425 0.164709 0.185578 0.237171 -0.252691 -0.257056 -0.671242 -0.660332 0.222813 0.223318 0.229987 0.239317 0.211809 0.240832 0.241667 0.218922 0.252466 0.233870 0.261850 0.00000 9.49899220e-01 1.16989597e+00 1.20581268e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4144 2.9736 3.0649 4.9056 -48.1462 -74.4701 -82.8309 5.6711 -4.4729 2.6793 20.3362 -5.9877 -14.3485 5.6711 -4.4729 2.6793 25.2836 -80.7069 64.5396 10.7932 2.3611 36.7667 12.6345 -31.7146 21.0667 -7.5064 -2838.5530 -463.9605 -411.1998 46.4155 -26.0221 68.8999 -2.1596 -10.3192 -0.6910 -577.9874 -625.0559 -145.9460 19.8830 -1.3532 21.5918 0 -752.5671233 5.121E-9 2.061E-5 15.1194727,-4.4517206,-10.6677521,4.2163314,-3.3254603,1.9919887 C01 [X(C7H11F2N1O3)] 0.9498992 1.169896 1.2058127 @ 0.000003936 0.000016956 -0.000024293 0.000012525 -0.000026981 -0.000055573 -0.000047470 0.000022287 0.000010219 0.000031979 -0.000004815 -0.000003592 0.000011074 0.000002158 0.000003864 -0.000006131 -0.000009533 0.000004609 -0.000005767 -0.000067711 0.000085290 0.000043423 0.000035230 -0.000001941 -0.000058101 0.000026645 0.000005959 0.000017125 -0.000007624 -0.000008629 -0.000010274 -0.000026518 -0.000010830 0.000011631 0.000004233 -0.000003249 -0.000002481 0.000005496 -0.000001901 -0.000007076 0.000009014 -0.000003726 -0.000005305 0.000008232 -0.000003122 0.000001420 0.000004111 -0.000002212 0.000005189 0.000011200 0.000001158 -0.000004054 0.000002952 -0.000001315 -0.000002209 0.000000919 -0.000001610 0.000000290 -0.000000324 -0.000002246 0.000001871 -0.000002642 0.000005054 -0.000002155 -0.000004433 0.000006954 0.000001479 -0.000006307 0.000006135 0.000009082 0.000007455 -0.000005003 184.07660639999995 AuxInfo=1/0/N:12,13,10,11,8,9,7,1,2,6,5,3,4/E:(8,9)/CRV:5.3,6.3,10.2,11.1/rA:24FFOOO1N2CC3C3CCCCHHHHHHHHHHH/rB:;;;;;s1s2;s3s6s7;s4s5s7;s3;s4;s10;s11;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000256719 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H11F2NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.07660639999995 0 1 AuxInfo=1/0/N:12,13,10,11,8,9,7,1,2,6,5,3,4/E:(8,9)/CRV:5.3,6.3,10.2,11.1/rA:24FFOOO1N2CC3C3CCCCHHHHHHHHHHH/rB:;;;;;s1s2;s3s6s7;s4s5s7;s3;s4;s10;s11;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2118.inp" -scrdir="/scratch/" chk=000256719-Freq.chk nprocshared=4 mem=3GB #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 000256719 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 19 19 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 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 1 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000099 0.000039 0.080417 0.032804 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.258572e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 857.1008688695 152 356 152 51 51 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 24 24 24 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 0 184.07660639999995 AuxInfo=1/0/N:12,13,10,11,8,9,7,1,2,6,5,3,4/E:(8,9)/CRV:5.3,6.3,10.2,11.1/rA:24FFOOO1N2CC3C3CCCCHHHHHHHHHHH/rB:;;;;;s1s2;s3s6s7;s4s5s7;s3;s4;s10;s11;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279322 0.000000 2.760613 2.840291 0.000000 2.680583 3.580404 4.319534 0.000000 3.520522 2.753215 4.632889 2.340233 0.000000 3.459540 3.360779 2.452006 3.168640 3.432250 0.000000 1.430230 1.427329 2.395168 2.391482 2.475903 2.430383 0.000000 2.428121 2.411222 1.390566 3.145152 3.417322 1.296681 1.530984 0.000000 2.446291 2.417546 3.786741 1.374323 1.243957 2.775352 1.554703 2.576415 0.000000 4.179090 4.216306 1.488588 5.459516 5.820652 2.952174 3.789573 2.456670 5.030069 0.000000 4.131257 4.832465 5.751188 1.500762 2.801961 4.225058 3.798081 4.494724 2.442172 6.803928 0.000000 4.885233 4.969867 2.416147 6.653034 7.010186 4.430280 4.787984 3.718292 6.202052 1.524593 8.073311 0.000000 4.616849 5.332444 6.727145 2.490808 3.347232 5.530052 4.534800 5.567652 3.206284 7.935076 1.530162 9.085607 0.000000 4.818125 4.380052 2.123232 5.798735 5.804592 2.904377 4.119751 2.723011 5.212273 1.108733 7.046043 2.191342 8.238198 0.000000 4.421546 4.871218 2.122296 5.369782 6.099336 2.929453 4.142007 2.737554 5.205620 1.108577 6.631963 2.192187 7.855537 1.807408 0.000000 4.592647 5.607146 6.063883 2.052919 3.792960 4.474294 4.409485 4.861566 3.257697 6.972883 1.100878 8.255617 2.199364 7.276774 6.626624 0.000000 4.706823 4.935981 5.955679 2.122524 2.505058 4.114779 4.044897 4.602849 2.565286 6.925052 1.104036 8.283197 2.194472 6.992833 6.801038 1.810405 0.000000 5.932430 5.996463 3.389871 7.542698 7.920582 5.094531 5.784573 4.586356 7.134821 2.166454 8.916720 1.105011 10.009032 2.540338 2.540926 9.028612 9.082262 0.000000 4.643253 5.165849 2.665229 6.618462 7.253722 4.836615 4.871715 3.992416 6.320322 2.174545 8.069768 1.102643 8.992966 3.106515 2.534656 8.194778 8.422689 1.792319 0.000000 5.018498 4.710397 2.665553 6.966415 7.009290 4.820076 4.852435 3.981547 6.324815 2.173763 8.408673 1.102574 9.324711 2.531961 3.106481 8.722211 8.575299 1.792251 1.788571 0.000000 5.708664 6.373242 7.740127 3.443821 4.172629 6.357707 5.582242 6.533483 4.185303 8.891487 2.165989 10.092492 1.105776 9.152896 8.753974 2.536964 2.560700 10.985363 10.016261 10.362068 0.000000 4.576491 4.890837 6.713571 2.805012 2.869486 5.646026 4.373581 5.574810 3.036658 8.005274 2.183006 9.112127 1.102595 8.243331 8.076477 3.112570 2.517890 10.078948 9.075101 9.221548 1.788542 0.000000 4.394837 5.506776 6.761989 2.718090 4.005459 5.886524 4.658404 5.748651 3.595903 8.006442 2.182175 9.040371 1.103265 8.448679 7.897304 2.552947 3.109090 9.987989 8.814925 9.306363 1.790091 1.795888 0.000000 4.295958 4.199863 2.691921 4.110794 4.413181 1.036508 3.371629 1.992615 3.809455 2.622678 5.087113 4.145875 6.462707 2.397727 2.430330 5.199167 4.930556 4.610018 4.674710 4.656243 7.239399 6.635560 6.815610 0.000000 C7H11F2NO3 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 0 184.07660639999995 AuxInfo=1/0/N:12,13,10,11,8,9,7,1,2,6,5,3,4/E:(8,9)/CRV:5.3,6.3,10.2,11.1/rA:24FFOOO1N2CC3C3CCCCHHHHHHHHHHH/rB:;;;;;s1s2;s3s6s7;s4s5s7;s3;s4;s10;s11;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.6830848 0.3763264 0.3615316 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= 25957 LenC2= 4574 LenP2D= 15265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.30D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 147 147 147 147 147 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -752.240853893633 -752.034931835835 0.205922057798 -752.424332065276 -0.389400229441 -752.374821499538 0.049510565738 -752.535482506597 -0.160661007058 -752.565684854602 -0.030202348006 -752.566470874593 -0.000786019990 -752.567113340160 -0.000642465567 -752.567145065830 -0.000031725670 -752.567147000344 -0.000001934515 -752.567114493205 0.000032507139 -752.567114571955 -0.000000078750 -752.567114562683 0.000000009272 -752.567114619414 -0.000000056731 -752.567114630886 -0.000000011472 -752.567114631339 -0.000000000453 -752.567114631330 0.000000000009 -752.567114631359 -0.000000000028 -752.567114631 18 7.492519988163e+02 -3.483949675521e+03 1.125029693204e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 402653184 MDV= 334952193 LenX= 334952193 LenY= 334928648 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= 11628 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408945. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.87D-15 1.33D-09 XBig12= 1.08D+02 3.97D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.87D-15 1.33D-09 XBig12= 5.94D+01 2.25D+00. 72 vectors produced by pass 2 Test12= 6.87D-15 1.33D-09 XBig12= 1.38D-01 3.73D-02. 72 vectors produced by pass 3 Test12= 6.87D-15 1.33D-09 XBig12= 1.01D-04 1.07D-03. 46 vectors produced by pass 4 Test12= 6.87D-15 1.33D-09 XBig12= 1.53D-08 1.63D-05. 6 vectors produced by pass 5 Test12= 6.87D-15 1.33D-09 XBig12= 1.95D-12 1.52D-07. 2 vectors produced by pass 6 Test12= 6.87D-15 1.33D-09 XBig12= 8.35D-16 4.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 342 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.334 4.485 84.193 -2.726 -0.951 80.058 156.091 15.926 155.927 -16.354 -0.219 160.017 (Enter /mnt/data/applications/G09/g09/l716.exe) PT736.500S 2018-02-23T19:45:25.000+01:00 -24.28256 -24.28202 -18.82475 -18.81808 -18.77595 -14.01648 -10.08849 -10.04649 -10.02845 -9.98260 -9.96400 -9.90966 -9.89761 -1.14013 -1.08603 -1.02269 -1.00656 -0.94762 -0.85251 -0.73148 -0.71849 -0.68401 -0.61963 -0.58832 -0.55319 -0.52776 -0.50783 -0.49079 -0.47940 -0.46840 -0.45376 -0.42546 -0.40915 -0.40722 -0.38827 -0.37627 -0.36783 -0.36281 -0.35718 -0.34780 -0.34516 -0.33949 -0.33529 -0.32559 -0.32371 -0.31757 -0.30014 -0.26780 -0.25710 -0.24703 -0.24078 -0.07351 -0.06811 0.02752 0.03615 0.04422 0.06940 0.07961 0.08089 0.09454 0.10231 0.11964 0.13443 0.14293 0.14469 0.15371 0.15537 0.16566 0.16784 0.17620 0.18608 0.19236 0.20789 0.21343 0.24208 0.25345 0.25579 0.25748 0.26299 0.27592 0.27782 0.28510 0.30064 0.31045 0.32321 0.33828 0.34194 0.35696 0.38606 0.40176 0.41256 0.42589 0.44677 0.46007 0.47139 0.48016 0.52156 0.52808 0.55976 0.58202 0.63681 0.68360 0.72762 0.74228 0.76907 0.78842 0.80153 0.82447 0.82832 0.83823 0.84933 0.88509 0.90468 0.91803 0.93016 0.95018 0.97079 1.01130 1.02981 1.03616 1.04291 1.06455 1.06894 1.07473 1.07682 1.09904 1.11760 1.14204 1.17147 1.21744 1.24427 1.25282 1.29518 1.41115 1.67444 1.70778 1.73665 1.86618 2.09673 22.30854 22.46098 22.46851 22.47953 22.53451 22.60240 22.60831 31.48541 41.50197 41.50368 41.53002 52.95533 53.02503 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 F F O O O N C C C C C C C H H H H H H H H H H H -0.162404 -0.162328 -0.220209 -0.241939 -0.201559 -0.334342 0.164785 0.185507 0.236933 -0.252603 -0.257059 -0.671257 -0.660309 0.222781 0.223293 0.229983 0.239337 0.211812 0.240830 0.241665 0.218911 0.252468 0.233867 0.261835 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 F F O O O N C C C C C C C -0.162404 -0.162328 -0.220209 -0.241939 -0.201559 -0.072508 0.164785 0.185507 0.236933 0.193471 0.212261 0.023051 0.044936 0.00000 8.95683975e-01 -1.67496981e+00 -3.42549549e-01 1.20334447e+02 4.48464677e+00 8.41929337e+01 -2.72564955e+00 -9.51273356e-01 8.00584089e+01 -7.8282 -1.6496 -0.0006 -0.0003 0.0003 5.8536 19.9751 50.6689 57.4575 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 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 19.7310 50.6589 57.4291 78.1735 94.0771 101.4854 117.3606 157.6854 183.0538 226.3819 228.0146 260.1869 278.1015 308.0511 325.3696 351.1202 393.0291 416.1660 461.5416 535.9174 664.0425 673.1359 716.2212 749.6134 799.7695 803.6618 816.2216 829.0154 832.7851 985.6207 994.8594 1004.4928 1034.1668 1037.5062 1066.2552 1096.9316 1114.7107 1133.0273 1159.3128 1211.8757 1260.2694 1267.5434 1275.7705 1354.8366 1363.0176 1393.1474 1403.9050 1459.9722 1460.6868 1463.0514 1475.6108 1484.6841 1485.9160 1633.7991 1661.3136 2967.8729 2996.3652 3002.6951 3030.0105 3034.5500 3091.7995 3099.6026 3099.7189 3115.4629 3126.2959 3393.9044 4.8515 3.8000 3.0388 4.5336 4.4245 2.2964 4.7928 3.1214 2.4668 1.5693 1.8130 2.7329 5.3364 3.3878 10.5465 4.1923 5.6046 5.4078 4.9941 9.4968 7.5366 6.7328 4.5881 3.1244 1.4788 2.2720 1.6270 1.2776 2.4437 2.8209 2.8549 4.9557 2.3400 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