Gaussian 09 GINC-KIMIK2072 CBGUSER 000222962 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 120.0624 0 1 AuxInfo=1/0/N:9,7,8,5,6,4,2,3,1/E:(2,3)(4,5)(7,8)/rA:21OOOCCCCCCHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s5;s6;s7s8;s4;s5;s6;s7;s7;s8;s8;s9;s9;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1413.inp" -scrdir="/scratch/" chk=000222962.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 000222962 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 4 19 5 20 6 21 5 6 10 7 11 8 12 9 13 14 9 15 16 17 18 1.4334 0.9792 1.4369 0.9838 1.4369 0.9838 1.5453 1.5452 1.1172 1.5326 1.1126 1.5326 1.1126 1.5312 1.1098 1.1076 1.5312 1.1076 1.1098 1.1077 1.1082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 1 1 1 5 5 6 2 2 2 4 4 7 3 3 3 4 4 8 5 5 5 9 9 13 6 6 6 9 9 15 7 7 7 8 8 17 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 19 20 21 5 6 10 6 10 10 4 7 11 7 11 11 4 8 12 8 12 12 9 13 14 13 14 14 9 15 16 15 16 16 8 17 18 17 18 18 111.5133 110.1138 110.1188 110.0439 110.0663 102.1084 111.815 111.2002 111.1964 109.7224 104.8497 107.4379 111.5095 111.0203 112.0221 109.7244 104.8424 107.4403 111.5099 111.023 112.0216 111.1202 109.2112 109.4382 110.9016 110.9954 104.9828 111.1262 109.4362 109.208 110.9949 110.9009 104.9828 111.7036 110.1533 109.5239 110.1538 109.5235 105.5983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 19 19 19 20 20 20 21 21 21 1 1 1 6 6 6 10 10 10 1 1 1 5 5 5 10 10 10 2 2 2 4 4 4 11 11 11 3 3 3 4 4 4 12 12 12 5 5 5 13 13 13 14 14 14 6 6 6 15 15 15 16 16 16 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 5 5 5 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 5 6 10 4 7 11 4 8 12 2 7 11 2 7 11 2 7 11 3 8 12 3 8 12 3 8 12 9 13 14 9 13 14 9 13 14 9 15 16 9 15 16 9 15 16 8 17 18 8 17 18 8 17 18 7 17 18 7 17 18 7 17 18 61.9306 -61.7391 -179.907 -43.4016 -163.2703 77.3964 43.4135 163.2794 -77.3904 68.3511 -175.9324 -50.2561 -169.0036 -53.2871 72.3893 -44.0451 71.6715 -162.6522 -68.379 175.9122 50.234 168.9885 53.2796 -72.3985 44.0278 -71.681 162.6409 173.2363 50.5794 -63.8327 54.5672 -68.0897 177.4982 -70.5532 166.7898 52.3778 -173.2235 63.8435 -50.5656 -54.5562 -177.4893 68.1016 70.5678 -52.3653 -166.7744 -56.3575 66.4003 -177.8757 65.3181 -171.9241 -56.2001 -178.3877 -55.6299 60.0941 56.3531 -66.4044 177.8715 178.3845 55.627 -60.097 -65.3221 171.9204 56.1964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 3009 LenP2D= 11064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.67D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00516 0.00518 0.00593 0.00975 0.01203 0.01249 0.01997 0.02005 0.03748 0.04077 0.04211 0.04577 0.04808 0.04851 0.05390 0.05575 0.05666 0.05872 0.06383 0.06945 0.07373 0.07652 0.08041 0.08162 0.08240 0.09206 0.10557 0.12325 0.13708 0.15532 0.16000 0.16111 0.16446 0.17505 0.17690 0.21431 0.26346 0.27090 0.27703 0.28900 0.29046 0.29783 0.31853 0.32212 0.32330 0.32557 0.32623 0.32674 0.32791 0.32844 0.32852 0.33066 0.40009 0.41039 0.50658 0.51323 0.51694 RFO step: Lambda=-1.10297630D-06. 1 2 3 0.00137976 0.00000391 0.00000000 0.00000398 0.00000037 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.81795 1.87962 2.77136 1.87880 2.77141 1.87881 2.90702 2.90710 2.08697 2.90497 2.11420 2.90512 2.11414 2.92769 2.09247 2.08750 2.92760 2.08750 2.09250 2.09646 2.08879 1.88901 1.87336 1.87345 1.93016 1.93049 1.79435 1.96307 1.91929 1.91931 1.92973 1.89309 1.91660 1.93352 1.88351 1.90738 1.92965 1.89306 1.91658 1.93363 1.88363 1.90727 1.93603 1.88780 1.90385 1.92288 1.94059 1.87075 1.93590 1.90381 1.88789 1.94071 1.92286 1.87073 1.94750 1.91449 1.91318 1.91443 1.91322 1.85893 1.09307 -1.09348 3.14130 -0.73909 -2.86241 1.33742 0.73922 2.86261 -1.33737 1.04543 -3.13846 -1.05103 -3.06974 -0.97046 1.11698 -0.92432 1.17497 -3.02078 -1.04562 3.13829 1.05084 3.06974 0.97046 -1.11698 0.92433 -1.17495 3.02079 3.07968 0.96902 -1.06021 0.95869 -1.15197 3.10198 -1.11436 3.05817 1.02893 -3.07953 1.06033 -0.96891 -0.95858 -3.10191 1.15204 1.11462 -1.02871 -3.05794 -0.97012 1.15504 -3.09286 1.11969 -3.03833 -1.00304 -3.09202 -0.96685 1.06844 0.96999 -1.15520 3.09270 3.09183 0.96663 -1.06865 -1.11985 3.03814 1.00286 0.00021 -0.00013 -0.00018 -0.00023 -0.00018 -0.00023 0.00001 0.00001 0.00004 -0.00008 -0.00004 -0.00008 -0.00004 -0.00004 0.00000 0.00006 -0.00004 0.00006 0.00000 0.00003 0.00002 0.00020 0.00012 0.00012 -0.00002 -0.00002 0.00005 0.00009 -0.00005 -0.00005 0.00006 0.00001 0.00001 -0.00007 0.00000 0.00000 0.00006 0.00000 0.00001 -0.00007 0.00000 0.00000 0.00007 -0.00005 -0.00005 0.00002 0.00001 -0.00001 0.00007 -0.00005 -0.00005 0.00001 0.00002 -0.00001 -0.00005 0.00002 0.00002 0.00002 0.00001 -0.00002 0.00004 -0.00004 0.00000 0.00003 0.00008 0.00007 -0.00003 -0.00008 -0.00007 0.00002 0.00002 -0.00002 0.00004 0.00004 0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00002 0.00002 -0.00004 -0.00004 0.00000 -0.00001 0.00000 0.00004 0.00000 -0.00004 0.00002 -0.00003 -0.00007 -0.00001 0.00002 -0.00003 0.00004 0.00000 -0.00002 0.00004 0.00003 0.00001 0.00007 -0.00002 -0.00004 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00065 0.00005 -0.00017 0.00008 -0.00017 0.00008 -0.00006 -0.00007 -0.00006 0.00010 -0.00002 0.00011 -0.00002 0.00014 -0.00002 -0.00003 0.00014 -0.00003 -0.00002 -0.00005 0.00001 -0.00024 0.00011 0.00011 -0.00009 -0.00009 -0.00043 -0.00018 0.00039 0.00040 0.00018 0.00024 -0.00015 -0.00010 -0.00004 -0.00014 0.00018 0.00024 -0.00015 -0.00011 -0.00003 -0.00014 -0.00013 0.00020 0.00009 -0.00016 -0.00005 0.00006 -0.00013 0.00009 0.00020 -0.00005 -0.00016 0.00006 -0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00005 -0.00020 0.00017 -0.00002 0.00147 0.00133 0.00144 -0.00144 -0.00130 -0.00142 -0.00062 -0.00027 -0.00052 -0.00094 -0.00059 -0.00084 -0.00027 0.00008 -0.00017 0.00062 0.00027 0.00052 0.00094 0.00059 0.00084 0.00027 -0.00008 0.00018 0.00063 0.00077 0.00054 0.00032 0.00046 0.00023 0.00052 0.00066 0.00043 -0.00064 -0.00055 -0.00078 -0.00032 -0.00023 -0.00047 -0.00052 -0.00043 -0.00066 -0.00008 -0.00009 -0.00003 -0.00001 -0.00002 0.00004 -0.00007 -0.00008 -0.00002 0.00008 0.00009 0.00003 0.00006 0.00008 0.00002 0.00001 0.00002 -0.00004 0.00055 -0.00028 -0.00060 -0.00049 -0.00061 -0.00050 0.00009 0.00007 0.00016 -0.00032 -0.00015 -0.00032 -0.00014 -0.00024 0.00003 0.00018 -0.00025 0.00018 0.00002 0.00010 0.00007 0.00116 0.00066 0.00067 0.00005 0.00007 0.00026 0.00098 -0.00073 -0.00073 0.00028 -0.00010 0.00047 -0.00021 -0.00011 -0.00033 0.00028 -0.00012 0.00049 -0.00019 -0.00013 -0.00032 0.00044 -0.00021 -0.00052 0.00064 0.00007 -0.00047 0.00046 -0.00051 -0.00024 0.00008 0.00063 -0.00046 -0.00009 0.00012 0.00006 0.00012 0.00005 -0.00027 0.00068 -0.00067 0.00000 0.00491 0.00506 0.00524 -0.00483 -0.00497 -0.00515 0.00044 0.00035 -0.00024 0.00128 0.00120 0.00061 0.00050 0.00042 -0.00017 -0.00050 -0.00040 0.00019 -0.00134 -0.00124 -0.00065 -0.00056 -0.00046 0.00013 -0.00058 -0.00150 -0.00055 -0.00073 -0.00165 -0.00070 -0.00026 -0.00118 -0.00023 0.00065 0.00059 0.00155 0.00079 0.00074 0.00169 0.00032 0.00026 0.00122 -0.00006 0.00012 -0.00010 0.00037 0.00055 0.00033 0.00025 0.00043 0.00020 0.00003 -0.00015 0.00008 -0.00025 -0.00043 -0.00020 -0.00037 -0.00056 -0.00033 0.00120 -0.00024 -0.00077 -0.00042 -0.00078 -0.00042 0.00002 0.00001 0.00010 -0.00022 -0.00017 -0.00021 -0.00016 -0.00011 0.00000 0.00015 -0.00011 0.00015 0.00000 0.00005 0.00007 0.00092 0.00077 0.00078 -0.00004 -0.00002 -0.00017 0.00079 -0.00034 -0.00033 0.00045 0.00014 0.00032 -0.00031 -0.00015 -0.00046 0.00046 0.00012 0.00034 -0.00030 -0.00016 -0.00046 0.00031 -0.00001 -0.00043 0.00048 0.00002 -0.00041 0.00033 -0.00043 -0.00004 0.00003 0.00047 -0.00040 -0.00013 0.00013 0.00005 0.00013 0.00004 -0.00022 0.00048 -0.00050 -0.00002 0.00638 0.00639 0.00668 -0.00627 -0.00628 -0.00657 -0.00019 0.00009 -0.00076 0.00034 0.00062 -0.00023 0.00023 0.00050 -0.00034 0.00012 -0.00013 0.00071 -0.00040 -0.00065 0.00019 -0.00028 -0.00054 0.00031 0.00005 -0.00072 0.00000 -0.00041 -0.00118 -0.00046 0.00026 -0.00052 0.00020 0.00001 0.00004 0.00077 0.00047 0.00050 0.00123 -0.00020 -0.00017 0.00056 -0.00014 0.00003 -0.00013 0.00036 0.00053 0.00036 0.00018 0.00035 0.00018 0.00011 -0.00006 0.00011 -0.00019 -0.00036 -0.00019 -0.00036 -0.00053 -0.00036 2.81914 1.87938 2.77059 1.87839 2.77063 1.87839 2.90704 2.90711 2.08706 2.90475 2.11403 2.90491 2.11398 2.92758 2.09247 2.08765 2.92749 2.08765 2.09250 2.09651 2.08887 1.88993 1.87413 1.87423 1.93013 1.93047 1.79417 1.96386 1.91895 1.91898 1.93019 1.89323 1.91693 1.93321 1.88336 1.90692 1.93011 1.89318 1.91692 1.93333 1.88347 1.90681 1.93633 1.88779 1.90343 1.92336 1.94062 1.87034 1.93623 1.90339 1.88786 1.94074 1.92333 1.87033 1.94737 1.91462 1.91323 1.91456 1.91326 1.85870 1.09355 -1.09399 3.14128 -0.73271 -2.85602 1.34409 0.73296 2.85634 -1.34394 1.04525 -3.13838 -1.05178 -3.06940 -0.96984 1.11676 -0.92409 1.17547 -3.02112 -1.04550 3.13815 1.05155 3.06934 0.96981 -1.11680 0.92405 -1.17549 3.02110 3.07973 0.96830 -1.06021 0.95828 -1.15315 3.10152 -1.11411 3.05765 1.02913 -3.07952 1.06037 -0.96814 -0.95812 -3.10141 1.15326 1.11442 -1.02888 -3.05739 -0.97026 1.15507 -3.09299 1.12005 -3.03780 -1.00268 -3.09184 -0.96651 1.06862 0.97010 -1.15526 3.09281 3.09164 0.96627 -1.06884 -1.12022 3.03761 1.00249 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000234 0.000061 0.008839 0.001380 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.188362e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 4 19 5 20 6 21 5 6 10 7 11 8 12 9 13 14 9 15 16 17 18 1.4912 0.9947 1.4665 0.9942 1.4666 0.9942 1.5383 1.5384 1.1044 1.5372 1.1188 1.5373 1.1188 1.5493 1.1073 1.1047 1.5492 1.1047 1.1073 1.1094 1.1053 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 4 5 6 1 1 1 5 5 6 2 2 2 4 4 7 3 3 3 4 4 8 5 5 5 9 9 13 6 6 6 9 9 15 7 7 7 8 8 17 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 19 20 21 5 6 10 6 10 10 4 7 11 7 11 11 4 8 12 8 12 12 9 13 14 13 14 14 9 15 16 15 16 16 8 17 18 17 18 18 108.2324 107.3357 107.3409 110.5902 110.6089 102.8085 112.4756 109.9672 109.9684 110.5656 108.4658 109.8133 110.7824 107.9171 109.2851 110.5607 108.4646 109.8121 110.7891 107.924 109.2786 110.9261 108.1631 109.0827 110.1729 111.1878 107.1861 110.9191 109.0803 108.1684 111.1942 110.172 107.1849 111.5834 109.6921 109.6172 109.689 109.6193 106.5086 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 19 19 19 20 20 20 21 21 21 1 1 1 6 6 6 10 10 10 1 1 1 5 5 5 10 10 10 2 2 2 4 4 4 11 11 11 3 3 3 4 4 4 12 12 12 5 5 5 13 13 13 14 14 14 6 6 6 15 15 15 16 16 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 4 4 4 5 5 5 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 5 6 10 4 7 11 4 8 12 2 7 11 2 7 11 2 7 11 3 8 12 3 8 12 3 8 12 9 13 14 9 13 14 9 13 14 9 15 16 9 15 16 9 15 16 8 17 18 8 17 18 8 17 18 7 17 18 7 17 18 7 17 62.6281 -62.652 179.9832 -42.3469 -164.0037 76.6283 42.3544 164.0157 -76.6256 59.899 -179.8207 -60.2194 -175.8834 -55.6031 63.9983 -52.9597 67.3206 -173.0781 -59.9094 179.8106 60.2089 175.8832 55.6032 -63.9985 52.9603 -67.3198 173.0786 176.4527 55.5209 -60.7456 54.9289 -66.0028 177.7306 -63.8483 175.22 58.9535 -176.444 60.7525 -55.5142 -54.9228 -177.7263 66.007 63.8629 -58.9407 -175.2073 -55.5841 66.1788 -177.2076 64.1537 -174.0834 -57.4698 -177.1595 -55.3966 61.217 55.5766 -66.1881 177.1989 177.1485 55.3838 -61.2291 -64.1628 174.0725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:9,7,8,5,6,4,2,3,1/E:(2,3)(4,5)(7,8)/rA:21OOOCCCCCCHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s5;s6;s7s8;s4;s5;s6;s7;s7;s8;s8;s9;s9;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.942251 0.000000 2.942924 4.851009 0.000000 1.433441 2.439512 2.439507 0.000000 2.441503 1.436930 3.805275 1.545258 0.000000 2.441793 3.805259 1.436941 1.545206 2.559318 0.000000 3.798564 2.354231 4.223295 2.544273 1.532593 2.972436 0.000000 3.798749 4.223353 2.354130 2.544244 2.972357 1.532602 2.534380 0.000000 4.257121 3.731562 3.731532 2.958590 2.526760 2.526854 1.531187 1.531181 0.000000 1.993698 2.610446 2.610266 1.117235 2.210130 2.210036 2.913787 2.913782 3.475247 0.000000 2.652533 2.064155 4.263143 2.204309 1.112567 2.928837 2.205755 3.483325 2.894898 3.121442 0.000000 2.652807 4.263145 2.064190 2.204294 2.928942 1.112561 3.483574 2.205752 2.895121 3.121368 2.868184 0.000000 4.162586 2.512705 4.407670 2.848448 2.167894 3.408701 1.109777 2.843195 2.188291 2.775869 3.102500 4.169000 0.000000 4.601665 2.625083 5.291611 3.499728 2.169228 3.980386 1.107634 3.500830 2.187856 3.908294 2.492859 4.324018 1.758988 0.000000 4.601895 5.291620 2.625023 3.499669 3.980261 2.169208 3.500824 1.107631 2.187842 3.908280 4.323673 2.492749 3.854843 4.351732 0.000000 4.162835 4.407919 2.512416 2.848487 3.408733 2.167868 2.843220 1.109786 2.188284 2.775936 4.168886 3.102454 2.703704 3.854850 1.758992 0.000000 4.463054 4.132100 4.132222 3.388926 2.830435 2.830588 2.177204 2.177205 1.107688 4.156257 2.756267 2.756597 3.101819 2.504233 2.504209 3.101818 0.000000 5.316936 4.516497 4.516382 3.965350 3.484307 3.484371 2.169536 2.169526 1.108219 4.312066 3.893118 3.893305 2.497889 2.523092 2.523090 2.497846 1.765017 0.000000 0.979244 3.323829 3.322450 2.010767 2.661797 2.660716 4.056352 4.055610 4.383544 2.849902 2.451537 2.450205 4.638782 4.740426 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0.14334 0.40670 -0.27308 0.21890 0.07192 -0.61242 0.05497 -0.08249 0.29520 0.21220 0.03848 0.01848 0.28663 -0.01897 0.05726 0.05964 -0.14591 -0.04193 -0.08400 -0.48550 0.27092 -0.21646 0.12240 0.14030 0.01266 0.47462 0.15393 0.01882 0.27714 -0.18944 -0.34100 -0.17885 -0.36351 -0.37652 -0.53887 -0.22667 0.36756 -0.28782 0.04509 0.65753 -1.14874 1.13035 0.38452 -0.76420 -0.01832 0.52869 -0.54723 0.09399 0.43546 -0.11575 -0.13754 0.00629 0.25164 0.22081 -0.08370 -0.00791 0.39603 0.26507 0.00947 0.08602 0.24326 -0.04514 0.00537 -0.02841 0.01939 -0.04469 0.02263 0.02770 -0.01404 -0.00128 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 1.13228 0.85953 0.94028 0.90889 1.33697 1.09532 1.03403 0.53290 0.36609 0.22923 1.13230 0.85950 0.94177 0.91300 1.14720 1.02988 1.28294 0.40761 0.23999 0.48577 1.13230 0.85950 0.94177 0.91299 1.14519 1.03208 1.28275 0.40554 0.24213 0.48565 1.17444 0.81403 0.74492 0.54411 0.90804 0.73740 0.91227 0.13317 0.04926 0.24943 1.17443 0.81407 0.74545 0.52333 0.78258 0.88061 0.89167 0.04597 0.09622 0.13433 1.17443 0.81407 0.74547 0.52335 0.78089 0.88241 0.89157 0.04537 0.09702 0.13429 1.17427 0.81421 0.72456 0.61997 0.89921 0.85735 0.91662 0.12751 0.09841 0.19665 1.17427 0.81421 0.72456 0.61997 0.89870 0.85786 0.91662 0.12607 0.09982 0.19665 1.17426 0.81429 0.72033 0.62239 0.85678 0.90523 0.90901 0.04735 0.16926 0.18804 0.50743 0.20891 0.51741 0.27812 0.51742 0.27812 0.50857 0.27134 0.51236 0.26405 0.51236 0.26405 0.50856 0.27132 0.51423 0.28724 0.51376 0.27299 0.49158 0.17505 0.48770 0.16263 0.48774 0.16263 -0.0050 -0.1026 2.2854 2.2877 -66.9877 -51.6602 -51.2411 0.1230 -0.0263 -2.6428 -10.3580 4.9694 5.3886 0.1230 -0.0263 -2.6428 -0.3645 -5.6135 -2.1023 0.0693 -10.4762 5.8153 -0.1050 -9.9065 0.3950 -0.0356 -881.4981 -665.1904 -116.2449 2.3960 0.0464 -0.7308 -7.3531 -0.1459 -5.7638 -187.5281 -152.9015 -113.3791 6.8514 -0.1943 0.3098 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:9,7,8,5,6,4,2,3,1/E:(2,3)(4,5)(7,8)/rA:21OOOCCCCCCHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s5;s6;s7s8;s4;s5;s6;s7;s7;s8;s8;s9;s9;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.925246 0.000000 2.925669 4.936566 0.000000 1.491193 2.470259 2.470245 0.000000 2.490700 1.466540 3.844150 1.538328 0.000000 2.491016 3.844184 1.466567 1.538372 2.557818 0.000000 3.850905 2.437621 4.311723 2.531348 1.537245 2.986124 0.000000 3.851255 4.311930 2.437688 2.531550 2.986318 1.537323 2.562446 0.000000 4.334916 3.817812 3.817761 2.953222 2.542557 2.542476 1.549267 1.549221 0.000000 2.042910 2.674622 2.674607 1.104375 2.178618 2.178672 2.837010 2.837231 3.397424 0.000000 2.720121 2.124784 4.172045 2.162654 1.118786 2.816216 2.179640 3.382735 2.813215 3.083898 0.000000 2.720516 4.172169 2.124770 2.162762 2.816322 1.118757 3.382634 2.179602 2.813137 3.083981 2.611492 0.000000 4.159910 2.625441 4.488239 2.800182 2.156483 3.393589 1.107288 2.846947 2.193057 2.655492 3.083433 4.064190 0.000000 4.649858 2.681195 5.367325 3.483266 2.166504 3.986900 1.104657 3.527391 2.203995 3.835552 2.492233 4.200941 1.780222 0.000000 4.650199 5.367489 2.681277 3.483410 3.987048 2.166540 3.527445 1.104655 2.204033 3.835756 4.200968 2.492067 3.863519 4.379569 0.000000 4.160402 4.488610 2.625540 2.800523 3.393896 2.156633 2.847005 1.107303 2.193017 2.655898 4.064399 3.083463 2.684610 3.863478 1.780219 0.000000 4.552840 4.180217 4.180175 3.383586 2.837732 2.837646 2.188452 2.188371 1.109401 4.088964 2.651976 2.651887 3.105446 2.514612 2.514539 3.105382 0.000000 5.382998 4.614022 4.614050 3.951426 3.497167 3.497143 2.184464 2.184450 1.105342 4.216914 3.822931 3.822885 2.510122 2.548110 2.548272 2.510040 1.774673 0.000000 0.994652 3.261237 3.262063 2.034970 2.684546 2.685104 4.096024 4.096515 4.451011 2.877157 2.485526 2.486264 4.631644 4.776526 4.777075 4.632239 4.421307 5.548143 0.000000 2.420107 0.994220 4.892855 2.501842 2.002031 3.987538 3.278467 4.760595 4.513722 2.701516 2.476840 4.275169 3.452140 3.629396 5.790992 4.939772 4.821434 5.401816 2.785998 0.000000 2.420665 4.892955 0.994224 2.501925 3.987577 2.002122 4.760464 3.278611 4.513734 2.701623 4.275081 2.476880 4.939481 5.790917 3.629477 3.452379 4.821431 5.401890 2.786946 4.649395 0.000000 1.9322023 1.5725587 0.9315233 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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 3009 LenP2D= 11027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.69D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -460.694145387176 -460.734530764162 -0.040385376986 -460.912003232585 -0.177472468423 -460.917070662777 -0.005067430192 -460.920165908506 -0.003095245729 -460.920178122609 -0.000012214103 -460.920178858760 -0.000000736152 -460.919799025975 0.000379832785 -460.919799456193 -0.000000430218 -460.919799435341 0.000000020853 -460.919799526764 -0.000000091423 -460.919799527485 -0.000000000722 -460.919799527605 -0.000000000120 -460.919799527610 -0.000000000005 -460.919799527607 0.000000000004 -460.919799528 15 4.590664949325e+02 -2.090703659758e+03 6.650694046564e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22526959. IVT= 58948 IEndB= 58948 NGot= 402653184 MDV= 381106947 LenX= 381106947 LenY= 381093510 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.94815920e-03 -4.03757054e-02 8.99154011e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.000276469 -0.033857618 -0.002460861 0.020479890 -0.006733694 -0.010706940 -0.020585034 -0.006400931 -0.010712353 0.000208112 0.022794653 0.004223766 -0.001469931 0.004659176 -0.011794889 0.001536614 0.004693318 -0.011780098 0.004475623 0.005351333 0.002857089 -0.004383631 0.005445710 0.002871840 0.000090113 0.012926727 0.000768545 0.000071814 0.009375454 0.006721569 -0.008600117 0.003320806 0.003791755 0.008638314 0.003179575 0.003804238 -0.002813608 -0.003575012 0.001606788 -0.000724172 -0.001696965 0.001437162 0.000695583 -0.001705161 0.001434349 0.002762496 -0.003607690 0.001608284 -0.000010322 -0.001074437 0.001470817 -0.000004760 -0.000802806 0.000379939 0.000015423 0.002100804 0.010811738 -0.000986250 -0.007174325 0.001832726 0.000880313 -0.007218917 0.001834536 0.033857618 0.008050611 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -460.928318967610 -460.928390636007 -0.000071668396 -460.928386950363 0.000003685644 -460.928393757777 -0.000006807414 -460.928139165967 0.000254591810 -460.928139369280 -0.000000203313 -460.928139376310 -0.000000007031 -460.928139410395 -0.000000034085 -460.928139412503 -0.000000002108 -460.928139412530 -0.000000000027 -460.928139412538 -0.000000000008 -460.928139412539 -0.000000000001 -460.928139413 12 4.587438172447e+02 -2.081473366823e+03 6.605798362612e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22526337. IVT= 58948 IEndB= 58948 NGot= 402653184 MDV= 381106947 LenX= 381106947 LenY= 381093510 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 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 -18.787053 -18.758009 -18.758008 -9.959305 -9.958952 -9.958926 -9.905100 -9.900171 -9.900160 -0.957670 -0.927780 -0.920555 -0.756890 -0.672645 -0.671754 -0.573222 -0.551796 -0.523741 -0.476585 -0.450759 -0.448779 -0.424348 -0.415453 -0.388205 -0.364959 -0.354032 -0.330562 -0.320799 -0.312019 -0.304611 -0.293802 -0.276490 -0.275192 -0.253258 -0.228828 -0.211466 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 1.13239 0.85943 0.94629 0.93087 1.33260 1.06092 1.03090 0.54261 0.36904 0.24613 1.13236 0.85944 0.94502 0.92646 1.12285 1.01441 1.29874 0.41010 0.23706 0.49791 1.13236 0.85944 0.94502 0.92647 1.12075 1.01665 1.29859 0.40833 0.23895 0.49784 1.17447 0.81400 0.74435 0.54215 0.90765 0.71090 0.92765 0.11770 0.03903 0.26890 1.17445 0.81409 0.74219 0.52510 0.77243 0.87146 0.90072 0.03384 0.08796 0.13843 1.17445 0.81409 0.74220 0.52511 0.77057 0.87331 0.90068 0.03308 0.08872 0.13832 1.17428 0.81423 0.72478 0.62217 0.89748 0.85258 0.91788 0.12817 0.09432 0.19616 1.17428 0.81423 0.72478 0.62219 0.89687 0.85320 0.91786 0.12685 0.09570 0.19617 1.17429 0.81430 0.72050 0.62916 0.84615 0.90299 0.90862 0.04967 0.17055 0.19054 0.51271 0.21080 0.51489 0.30798 0.51490 0.30796 0.51022 0.27404 0.51261 0.26205 0.51261 0.26203 0.51021 0.27402 0.51318 0.28559 0.51404 0.26970 0.48681 0.18161 0.48213 0.16949 0.48213 0.16948 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O C C C C C C H H H H H H H H H H H H -0.451162 -0.444354 -0.444393 -0.246786 -0.060655 -0.060528 -0.422051 -0.422106 -0.406772 0.276482 0.177136 0.177146 0.215741 0.225343 0.225354 0.215766 0.201234 0.216260 0.331573 0.348384 0.348390 0.00000 7.26132062e-04 1.41260123e-01 9.01090564e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0018 0.3590 2.2903 2.3183 -68.7304 -51.2640 -51.7103 0.1321 -0.0301 -3.4731 -11.4955 5.9709 5.5246 0.1321 -0.0301 -3.4731 -0.2548 -4.8365 -2.7407 0.0311 -6.2692 5.6212 -0.0812 -8.0209 3.7781 -0.0173 -912.7846 -676.7565 -111.6462 2.5090 -0.0642 -0.6932 -15.9387 -0.1535 -5.9488 -193.9897 -155.5856 -118.1134 3.0162 -0.1812 0.2844 0 -460.9281394 3.278E-9 1.351E-4 -8.5466337,4.4392087,4.107425,0.0982191,-0.0223589,-2.5821454 C01 [X(C6H12O3)] 0.0007261 0.1412601 0.9010906 @ -0.000000456 -0.000069824 0.000279137 -0.000203811 -0.000143750 0.000198580 0.000203044 -0.000141869 0.000200651 -0.000003987 0.000204206 0.000120946 0.000369507 -0.000114603 -0.000186851 -0.000371531 -0.000110768 -0.000188919 -0.000321893 -0.000044374 0.000040056 0.000320950 -0.000045119 0.000044785 0.000001004 -0.000054882 -0.000048586 -0.000001290 0.000073126 -0.000050615 -0.000020298 0.000057225 -0.000043614 0.000024965 0.000057772 -0.000040412 0.000083493 -0.000025764 0.000001638 0.000071293 -0.000006962 0.000008602 -0.000069016 -0.000002897 0.000012589 -0.000083659 -0.000024361 0.000005365 0.000002449 0.000032455 0.000035653 0.000001838 0.000030251 0.000023551 -0.000001606 -0.000106349 -0.000136339 0.000049337 0.000215512 -0.000140655 -0.000050333 0.000220977 -0.000135564 120.0624 AuxInfo=1/0/N:9,7,8,5,6,4,2,3,1/E:(2,3)(4,5)(7,8)/rA:21OOOCCCCCCHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s5;s6;s7s8;s4;s5;s6;s7;s7;s8;s8;s9;s9;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000222962 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 120.0624 0 1 AuxInfo=1/0/N:9,7,8,5,6,4,2,3,1/E:(2,3)(4,5)(7,8)/rA:21OOOCCCCCCHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s5;s6;s7s8;s4;s5;s6;s7;s7;s8;s8;s9;s9;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1824.inp" -scrdir="/scratch/" chk=000222962-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 000222962 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 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 (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| 0.000388 0.000136 0.011114 0.002857 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.126779e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 501.2215776843 114 264 114 36 36 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 21 21 21 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 0 120.0624 AuxInfo=1/0/N:9,7,8,5,6,4,2,3,1/E:(2,3)(4,5)(7,8)/rA:21OOOCCCCCCHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s5;s6;s7s8;s4;s5;s6;s7;s7;s8;s8;s9;s9;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.925246 0.000000 2.925669 4.936567 0.000000 1.491193 2.470259 2.470246 0.000000 2.490700 1.466541 3.844150 1.538328 0.000000 2.491017 3.844184 1.466568 1.538372 2.557818 0.000000 3.850905 2.437621 4.311723 2.531347 1.537246 2.986124 0.000000 3.851255 4.311930 2.437689 2.531550 2.986318 1.537323 2.562446 0.000000 4.334916 3.817812 3.817762 2.953222 2.542556 2.542476 1.549266 1.549221 0.000000 2.042910 2.674622 2.674608 1.104375 2.178619 2.178672 2.837011 2.837232 3.397424 0.000000 2.720121 2.124784 4.172045 2.162654 1.118786 2.816217 2.179640 3.382736 2.813214 3.083898 0.000000 2.720516 4.172169 2.124770 2.162762 2.816321 1.118757 3.382633 2.179602 2.813136 3.083981 2.611491 0.000000 4.159910 2.625441 4.488240 2.800182 2.156483 3.393589 1.107288 2.846948 2.193057 2.655493 3.083433 4.064190 0.000000 4.649857 2.681195 5.367326 3.483265 2.166504 3.986900 1.104658 3.527391 2.203995 3.835552 2.492232 4.200941 1.780222 0.000000 4.650199 5.367490 2.681277 3.483410 3.987048 2.166540 3.527445 1.104655 2.204034 3.835757 4.200968 2.492067 3.863520 4.379570 0.000000 4.160402 4.488610 2.625540 2.800522 3.393896 2.156632 2.847005 1.107303 2.193017 2.655898 4.064398 3.083462 2.684611 3.863479 1.780219 0.000000 4.552839 4.180217 4.180175 3.383585 2.837732 2.837645 2.188452 2.188371 1.109401 4.088964 2.651975 2.651886 3.105446 2.514613 2.514539 3.105381 0.000000 5.382998 4.614022 4.614050 3.951426 3.497167 3.497143 2.184463 2.184450 1.105343 4.216914 3.822930 3.822884 2.510121 2.548110 2.548272 2.510040 1.774673 0.000000 0.994652 3.261237 3.262062 2.034970 2.684545 2.685105 4.096023 4.096515 4.451011 2.877157 2.485526 2.486264 4.631644 4.776525 4.777075 4.632238 4.421307 5.548142 0.000000 2.420106 0.994220 4.892855 2.501842 2.002031 3.987538 3.278467 4.760595 4.513721 2.701515 2.476840 4.275168 3.452140 3.629396 5.790992 4.939771 4.821434 5.401816 2.785997 0.000000 2.420665 4.892955 0.994224 2.501926 3.987577 2.002122 4.760464 3.278611 4.513734 2.701623 4.275081 2.476881 4.939481 5.790917 3.629477 3.452379 4.821431 5.401890 2.786946 4.649394 0.000000 C6H12O3 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 0 120.0624 AuxInfo=1/0/N:9,7,8,5,6,4,2,3,1/E:(2,3)(4,5)(7,8)/rA:21OOOCCCCCCHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s5;s6;s7s8;s4;s5;s6;s7;s7;s8;s8;s9;s9;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 1.9322025 1.5725586 0.9315233 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= 3081 NPrTT= 15450 LenC2= 3009 LenP2D= 11027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.69D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -460.716543006399 -460.752498878187 -0.035955871788 -460.917812433556 -0.165313555369 -460.924996144100 -0.007183710544 -460.928346742837 -0.003350598737 -460.928361173525 -0.000014430688 -460.928367177273 -0.000006003748 -460.928142162097 0.000225015176 -460.928142342387 -0.000000180290 -460.928142379820 -0.000000037433 -460.928142414347 -0.000000034527 -460.928142417884 -0.000000003536 -460.928142417951 -0.000000000067 -460.928142417945 0.000000000006 -460.928142417957 -0.000000000012 -460.928142418 15 4.587438193213e+02 -2.081473403348e+03 6.605798639241e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22526529. IVT= 59140 IEndB= 59140 NGot= 402653184 MDV= 381106755 LenX= 381106755 LenY= 381093318 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= 6555 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22526366. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.25D-15 1.52D-09 XBig12= 6.56D+01 2.15D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.25D-15 1.52D-09 XBig12= 7.17D+00 5.65D-01. 63 vectors produced by pass 2 Test12= 4.25D-15 1.52D-09 XBig12= 1.78D-02 1.56D-02. 63 vectors produced by pass 3 Test12= 4.25D-15 1.52D-09 XBig12= 5.28D-06 3.03D-04. 31 vectors produced by pass 4 Test12= 4.25D-15 1.52D-09 XBig12= 2.22D-10 1.71D-06. 3 vectors produced by pass 5 Test12= 4.25D-15 1.52D-09 XBig12= 8.42D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 286 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 72.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.359 -0.004 80.049 0.001 -0.385 61.422 113.318 -0.006 120.531 0.002 0.040 107.069 (Enter /mnt/data/applications/G09/g09/l716.exe) PT512.299S Mon Dec 4 02:45:54 2017 -18.78705 -18.75801 -18.75801 -9.95930 -9.95895 -9.95893 -9.90510 -9.90017 -9.90016 -0.95767 -0.92778 -0.92055 -0.75689 -0.67264 -0.67175 -0.57322 -0.55180 -0.52374 -0.47659 -0.45076 -0.44878 -0.42435 -0.41545 -0.38820 -0.36496 -0.35403 -0.33056 -0.32080 -0.31202 -0.30461 -0.29380 -0.27649 -0.27519 -0.25326 -0.22883 -0.21147 0.00872 0.05075 0.06497 0.07861 0.09430 0.11318 0.11480 0.12841 0.13529 0.13840 0.14546 0.16397 0.17297 0.17569 0.17854 0.18923 0.20263 0.21888 0.22191 0.26210 0.26880 0.29504 0.30052 0.31085 0.32584 0.35315 0.35317 0.36644 0.37090 0.40810 0.42866 0.43555 0.44075 0.47308 0.48480 0.48984 0.49453 0.58981 0.61681 0.63962 0.70472 0.72451 0.74226 0.78350 0.78932 0.81503 0.83930 0.87032 0.92106 0.92369 0.96136 0.96596 0.97758 1.01038 1.03258 1.04526 1.06855 1.10197 1.14258 1.14746 1.15248 1.17884 1.20903 1.27285 1.39794 1.40963 1.62483 1.74072 1.78600 22.40649 22.55368 22.57026 22.62630 22.65915 22.66088 41.45812 41.54340 41.55351 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 O O O C C C C C C H H H H H H H H H H H H -0.451154 -0.444363 -0.444400 -0.246845 -0.060599 -0.060526 -0.422067 -0.422075 -0.406788 0.276498 0.177127 0.177155 0.215743 0.225342 0.225348 0.215754 0.201240 0.216263 0.331573 0.348385 0.348390 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O C C C C C C -0.119582 -0.095979 -0.096010 0.029654 0.116527 0.116629 0.019019 0.019026 0.010715 0.00000 -1.13703527e-04 1.24468782e-01 9.03561257e-01 7.53587412e+01 -3.91175801e-03 8.00487283e+01 8.83075944e-04 -3.84500641e-01 6.14219389e+01 -15.6213 -0.0006 -0.0003 0.0003 19.7289 22.0357 110.1618 145.3451 232.5730 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 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 110.1575 145.3303 232.5718 234.2962 265.8270 326.8200 359.9641 391.3290 399.3726 430.5969 456.2618 484.0294 510.3848 540.0124 549.9076 834.7784 844.1143 850.4476 902.3712 929.8736 983.6478 997.2253 1037.0538 1042.2535 1082.9254 1092.7631 1106.5592 1134.5290 1184.6121 1192.9616 1244.6552 1253.4968 1257.1796 1259.3496 1310.6003 1319.0548 1335.9652 1345.5072 1350.7447 1376.0657 1376.4404 1394.2404 1466.5594 1472.2841 1478.4145 2875.9010 2889.4926 2978.2774 2999.9359 3000.2830 3050.5550 3063.7867 3065.4860 3072.9829 3509.2580 3514.5149 3516.7615 6.2942 2.7254 4.7332 3.7484 2.6490 2.0472 1.1939 4.5290 3.6604 3.0730 1.1959 1.3406 3.9190 1.9864 1.9765 1.8224 2.8324 1.4521 2.6094 2.4761 3.8064 3.0674 1.4360 3.3962 1.7937 2.0373 2.4569 1.4887 1.5416 1.3118 1.3223 1.3467 1.1584 1.1541 1.2418 1.3683 1.4073 1.3571 1.5205 1.1681 1.6528 1.6741 1.0922 1.0826 1.0930 1.0820 1.0822 1.0658 1.0624 1.0614 1.0954 1.0878 1.1018 1.1004 1.0655 1.0653 1.0652 0.0450 0.0339 0.1508 0.1212 0.1103 0.1288 0.0911 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