Gaussian 09 GINC-KIMIK2063 CBGUSER 000284742 EM64L-G09RevD.01 29-Mar-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 230.11009999999987 0 1 AuxInfo=1/0/N:17,16,13,12,11,15,14,10,8,9,7,6,5,3,4,2,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1,15.1/rA:26OOO1O1O1O1NC3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s3s4;s7;s1s8;s2;s8s10;s9;s10s12;s1s5;s2s6;s14;s15;s11;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25795.inp" -scrdir="/scratch/" chk=000284742.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 000284742 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 4 5 6 7 8 8 9 10 10 11 12 12 13 14 15 16 16 16 17 17 17 9 14 10 15 7 7 14 15 8 9 11 12 11 13 18 13 19 20 16 17 21 22 23 24 25 26 1.3803 1.4255 1.3942 1.4011 1.2179 1.222 1.1967 1.2006 1.4752 1.4094 1.4049 1.4059 1.398 1.4069 1.0969 1.3898 1.0923 1.0973 1.4787 1.4844 1.103 1.1007 1.1097 1.1033 1.1035 1.1044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 9 10 3 3 4 7 7 9 1 1 8 2 2 11 8 8 10 9 9 13 10 10 12 1 1 5 2 2 6 14 14 14 21 21 22 15 15 15 24 24 25 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 15 4 8 8 9 11 11 8 12 12 11 13 13 10 18 18 13 19 19 12 20 20 5 16 16 6 17 17 21 22 23 22 23 23 24 25 26 25 26 26 120.4551 123.5754 124.4561 117.4361 118.1074 122.3024 118.4138 119.2776 121.0402 117.5286 121.1832 112.5129 125.0447 122.4144 118.6274 120.646 120.7265 119.7712 119.1181 121.1107 118.7243 120.6621 120.6132 120.1186 106.7518 133.0766 122.597 106.5466 130.8562 112.7997 111.5669 109.3818 108.7721 106.2146 107.8551 110.8212 110.7799 112.8572 107.133 107.5471 107.4526 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 9 9 15 15 10 10 3 3 4 4 7 7 11 11 7 7 9 9 1 1 8 8 2 2 13 13 2 2 11 11 9 9 19 19 1 1 1 5 5 5 2 2 2 6 6 6 1 1 1 1 2 2 2 2 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 9 9 14 14 10 10 15 15 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 8 12 5 16 11 13 6 17 9 11 9 11 1 12 1 12 10 18 10 18 13 19 13 19 8 18 8 18 12 20 12 20 10 20 10 20 21 22 23 21 22 23 24 25 26 24 25 26 75.7934 -109.862 18.0931 -164.2207 164.2538 -17.638 1.3594 -178.7481 171.2082 -7.8759 -8.5705 172.3454 -4.8747 -179.012 174.2017 0.0644 179.3976 -0.6599 0.2852 -179.7723 -174.5196 5.4387 -0.1835 179.7748 177.6304 -2.3121 -0.5349 179.5226 -177.5116 2.7147 0.4181 -179.3556 -0.0516 179.7222 179.9909 -0.2353 -27.8236 -150.61 90.1446 149.4362 26.6497 -92.5957 -122.1883 119.0344 -1.5014 57.692 -61.0852 178.3789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 38059 LenC2= 6352 LenP2D= 21148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.80D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 50 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00087 0.00135 0.00257 0.01324 0.01550 0.01633 0.01785 0.01997 0.02049 0.02066 0.02106 0.02128 0.02179 0.02816 0.04305 0.04895 0.06129 0.06914 0.07242 0.07443 0.07801 0.10942 0.13517 0.14712 0.15604 0.15987 0.16004 0.16115 0.16252 0.16539 0.16932 0.17399 0.20053 0.22461 0.22766 0.23893 0.24685 0.25052 0.25156 0.25272 0.25471 0.26455 0.27026 0.31307 0.32645 0.32742 0.33282 0.33375 0.33527 0.33640 0.33964 0.34087 0.34543 0.34635 0.35283 0.36683 0.38173 0.41040 0.41449 0.43142 0.44084 0.44988 0.45701 0.47516 0.48285 0.59770 0.69685 0.76234 0.87835 0.94481 1.06719 RFO step: Lambda=-8.08768778D-08. 1 2 3 0.00096137 0.00000107 0.00000000 0.00000059 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 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 2.66161 2.73372 2.68791 2.68573 2.43848 2.44035 2.33940 2.35322 2.80431 2.69414 2.66534 2.66359 2.65580 2.68063 2.06418 2.66078 2.06694 2.05954 2.83853 2.85225 2.08188 2.07758 2.08857 2.07695 2.08577 2.08559 2.07758 2.17967 2.15258 2.05503 2.07528 2.15358 2.03062 2.09825 2.17952 2.03493 2.06743 1.97430 2.20150 2.10739 2.09556 2.08292 2.10468 2.13064 2.05436 2.09818 2.06686 2.10877 2.10751 2.12894 1.90189 2.25224 2.16846 1.89619 2.21854 1.93760 1.92120 1.88466 1.93280 1.88013 1.90613 1.91202 1.92250 1.92253 1.91742 1.91811 1.87095 1.09343 -2.10402 0.22148 -2.93534 3.13901 0.00139 -0.00591 3.13628 -3.08444 0.09840 0.08250 -3.01784 0.00726 -3.07753 3.10607 0.02128 3.08685 -0.04681 -0.01488 3.13464 -3.09854 0.04799 -0.00905 3.13747 3.14112 -0.00850 -0.00421 3.12936 -3.12961 0.00117 0.01623 -3.13617 -0.00949 -3.14028 3.12705 -0.00374 -0.69959 -2.84599 1.35775 2.42537 0.27897 -1.80048 -3.13620 1.03596 -1.02431 0.00601 -2.10502 2.11790 0.00003 -0.00010 0.00002 0.00004 0.00008 -0.00013 0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00013 0.00000 -0.00003 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00006 -0.00014 0.00005 0.00005 0.00007 -0.00002 0.00001 -0.00001 -0.00014 0.00001 0.00005 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00006 0.00018 0.00000 -0.00001 0.00001 0.00002 0.00004 -0.00007 0.00007 -0.00012 0.00005 -0.00009 0.00007 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00004 0.00004 -0.00002 -0.00002 0.00004 0.00004 0.00006 -0.00009 0.00002 -0.00003 0.00001 0.00000 -0.00003 0.00008 -0.00005 0.00003 -0.00002 0.00000 -0.00003 0.00003 0.00005 0.00009 -0.00013 -0.00050 -0.00045 -0.00011 -0.00006 -0.00207 -0.00230 0.00047 0.00055 0.00058 0.00077 0.00058 0.00077 0.00025 0.00021 0.00006 0.00002 -0.00020 -0.00013 -0.00002 0.00004 -0.00005 -0.00011 -0.00001 -0.00007 -0.00021 -0.00028 0.00000 -0.00006 0.00026 0.00056 0.00001 0.00032 -0.00001 -0.00032 0.00005 -0.00026 -0.00009 -0.00001 -0.00001 -0.00004 0.00004 0.00004 0.00081 0.00077 0.00093 0.00089 0.00085 0.00102 0.00000 -0.00015 -0.00005 0.00002 0.00003 -0.00014 0.00001 -0.00001 0.00021 -0.00007 -0.00005 0.00004 0.00001 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00002 0.00004 0.00008 0.00003 -0.00010 0.00006 -0.00003 -0.00005 0.00010 -0.00004 0.00007 -0.00003 -0.00001 0.00001 0.00001 -0.00006 0.00005 0.00002 -0.00002 -0.00005 0.00007 0.00001 -0.00005 0.00004 0.00001 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00004 -0.00001 -0.00005 0.00002 0.00003 -0.00003 -0.00006 0.00003 -0.00004 0.00006 0.00000 0.00002 0.00023 0.00014 -0.00023 -0.00022 -0.00023 -0.00017 -0.00009 -0.00011 0.00029 0.00003 0.00029 0.00003 -0.00031 -0.00022 -0.00004 0.00005 0.00021 0.00008 -0.00004 -0.00017 0.00011 0.00009 0.00003 0.00002 0.00003 0.00016 -0.00003 0.00010 0.00003 -0.00016 0.00010 -0.00009 -0.00010 0.00009 -0.00009 0.00010 0.00074 0.00070 0.00078 0.00075 0.00071 0.00079 0.00006 0.00000 -0.00001 0.00004 -0.00002 -0.00003 0.00006 -0.00030 0.00000 0.00007 0.00011 -0.00016 0.00002 -0.00001 0.00007 -0.00006 0.00000 0.00003 0.00001 0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00010 0.00026 0.00003 -0.00011 0.00007 -0.00001 -0.00002 0.00003 0.00003 -0.00005 0.00002 -0.00010 0.00008 0.00002 -0.00004 0.00001 0.00003 -0.00002 -0.00009 0.00011 -0.00001 -0.00007 0.00008 0.00005 0.00008 -0.00013 0.00003 -0.00003 0.00000 0.00004 -0.00004 0.00003 -0.00003 0.00006 -0.00006 -0.00006 0.00000 -0.00002 0.00011 0.00008 -0.00012 -0.00027 -0.00031 -0.00034 -0.00028 -0.00230 -0.00247 0.00038 0.00044 0.00087 0.00079 0.00088 0.00080 -0.00005 -0.00001 0.00003 0.00007 0.00001 -0.00005 -0.00007 -0.00013 0.00006 -0.00001 0.00002 -0.00005 -0.00018 -0.00012 -0.00003 0.00004 0.00029 0.00041 0.00011 0.00023 -0.00011 -0.00023 -0.00004 -0.00015 0.00065 0.00069 0.00077 0.00071 0.00075 0.00083 0.00086 0.00077 0.00092 0.00093 0.00083 0.00099 2.66167 2.73343 2.68791 2.68580 2.43859 2.44019 2.33942 2.35320 2.80438 2.69409 2.66534 2.66362 2.65581 2.68068 2.06417 2.66076 2.06694 2.05954 2.83856 2.85226 2.08188 2.07759 2.08856 2.07693 2.08576 2.08560 2.07767 2.17992 2.15262 2.05492 2.07535 2.15357 2.03060 2.09828 2.17955 2.03489 2.06745 1.97420 2.20157 2.10741 2.09552 2.08294 2.10470 2.13062 2.05427 2.09829 2.06685 2.10870 2.10759 2.12899 1.90197 2.25210 2.16849 1.89616 2.21854 1.93764 1.92115 1.88469 1.93277 1.88019 1.90607 1.91196 1.92249 1.92252 1.91753 1.91819 1.87083 1.09316 -2.10433 0.22114 -2.93563 3.13670 -0.00108 -0.00553 3.13672 -3.08357 0.09919 0.08338 -3.01705 0.00721 -3.07754 3.10610 0.02136 3.08686 -0.04687 -0.01495 3.13451 -3.09848 0.04797 -0.00903 3.13742 3.14094 -0.00862 -0.00423 3.12939 -3.12933 0.00157 0.01635 -3.13594 -0.00960 -3.14051 3.12701 -0.00390 -0.69894 -2.84530 1.35852 2.42608 0.27972 -1.79965 -3.13534 1.03673 -1.02338 0.00694 -2.10419 2.11889 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000024 0.005969 0.000962 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.599668e-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 R24 R25 R26 1 1 2 2 3 4 5 6 7 8 8 9 10 10 11 12 12 13 14 15 16 16 16 17 17 17 9 14 10 15 7 7 14 15 8 9 11 12 11 13 18 13 19 20 16 17 21 22 23 24 25 26 1.4085 1.4466 1.4224 1.4212 1.2904 1.2914 1.238 1.2453 1.484 1.4257 1.4104 1.4095 1.4054 1.4185 1.0923 1.408 1.0938 1.0899 1.5021 1.5093 1.1017 1.0994 1.1052 1.0991 1.1037 1.1036 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 9 10 3 3 4 7 7 9 1 1 8 2 2 11 8 8 10 9 9 13 10 10 12 1 1 5 2 2 6 14 14 14 21 21 22 15 15 15 24 24 25 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 15 4 8 8 9 11 11 8 12 12 11 13 13 10 18 18 13 19 19 12 20 20 5 16 16 6 17 17 21 22 23 22 23 23 24 25 26 25 26 26 119.0363 124.8856 123.3339 117.7445 118.9046 123.3908 116.3459 120.2211 124.8774 116.5931 118.4549 113.1188 126.1364 120.7444 120.0666 119.3426 120.5891 122.0766 117.7061 120.2167 118.4224 120.8234 120.7513 121.9794 108.9701 129.0436 124.2437 108.6436 127.1127 111.0163 110.0764 107.9831 110.7412 107.7234 109.213 109.5508 110.1509 110.153 109.8603 109.8995 107.1975 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 9 9 15 15 10 10 3 3 4 4 7 7 11 11 7 7 9 9 1 1 8 8 2 2 13 13 2 2 11 11 9 9 19 19 1 1 1 5 5 5 2 2 2 6 6 1 1 1 1 2 2 2 2 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 9 9 14 14 10 10 15 15 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 8 12 5 16 11 13 6 17 9 11 9 11 1 12 1 12 10 18 10 18 13 19 13 19 8 18 8 18 12 20 12 20 10 20 10 20 21 22 23 21 22 23 24 25 26 24 25 62.6487 -120.5512 12.6897 -168.1829 179.8518 0.0796 -0.3384 179.6956 -176.7254 5.6378 4.727 -172.9097 0.4158 -176.3295 177.9649 1.2195 176.8637 -2.6821 -0.8528 179.6014 -177.5331 2.7495 -0.5188 179.7638 179.973 -0.487 -0.2411 179.2989 -179.3137 0.067 0.9301 -179.6892 -0.5437 -179.9248 179.1668 -0.2143 -40.0834 -163.0632 77.7933 138.9636 15.9839 -103.1596 -179.6912 59.356 -58.6884 0.3441 -120.6086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.11009999999987 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13228 0.85936 0.94158 0.89583 0.99943 1.28343 1.18093 0.16264 0.45918 0.37591 1.13231 0.85932 0.94861 0.87953 0.99398 1.22995 1.23497 0.14421 0.38862 0.46736 1.13260 0.85893 0.98249 0.90675 1.30807 0.99632 1.04643 0.38563 0.20718 0.34872 1.13257 0.85893 0.97882 0.91651 0.94132 1.36290 1.05335 0.16455 0.41702 0.35667 1.13246 0.85918 0.97757 0.82985 1.28841 1.01589 1.10720 0.38701 0.34924 0.21114 1.13244 0.85923 0.97503 0.83213 1.31397 1.08342 1.02016 0.41954 0.20186 0.35005 1.15948 0.83053 0.89999 0.55963 0.99152 1.00500 0.99062 0.10571 0.13049 0.28775 1.17429 0.81389 0.76182 0.35616 0.88733 0.85055 0.86814 -0.11758 -0.08857 0.22730 1.17437 0.81394 0.77375 0.29332 0.79499 0.94103 0.82423 -0.05561 -0.04048 0.17482 1.17438 0.81401 0.77370 0.29871 0.76601 0.95863 0.83805 -0.07304 -0.15675 0.19956 1.17432 0.81397 0.74976 0.60660 0.90894 0.96448 0.76445 0.17583 0.18947 0.21138 1.17434 0.81402 0.75356 0.56115 0.92292 0.94254 0.76946 0.02067 0.13015 0.23196 1.17435 0.81405 0.75517 0.54584 0.95079 0.93180 0.74954 0.03619 0.10352 0.22650 1.17467 0.81382 0.81893 0.20621 0.88678 0.71303 0.83952 0.08323 0.13533 0.07105 1.17461 0.81397 0.81550 0.20088 0.86369 0.86284 0.73801 0.06282 0.05680 0.14315 1.17413 0.81434 0.72703 0.71369 0.87632 0.94907 0.93848 0.14356 0.23061 0.20314 1.17413 0.81434 0.72664 0.71658 0.89622 0.92695 0.93964 0.16208 0.20395 0.21676 0.50009 0.19062 0.50948 0.22502 0.50157 0.19303 0.50332 0.23696 0.50495 0.25431 0.49606 0.22185 0.50198 0.24522 0.50170 0.24336 0.50350 0.22411 -2.6204 1.7081 0.7972 3.2280 -75.8911 -103.0711 -102.1282 13.7070 6.5962 0.5634 17.8057 -9.3743 -8.4314 13.7070 6.5962 0.5634 -31.0408 -3.8778 12.7371 8.1190 -23.3011 1.2535 -15.6146 -19.2690 -8.3545 11.0121 -4043.2293 -1118.3960 -263.1010 333.3963 150.5555 166.1515 50.6874 104.5233 44.1707 -1094.3824 -893.0066 -222.4422 -11.3481 31.7177 13.1248 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.11009999999987 AuxInfo=1/0/N:17,16,13,12,11,15,14,10,8,9,7,6,5,3,4,2,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1,15.1/rA:26OOO1O1O1O1NC3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s3s4;s7;s1s8;s2;s8s10;s9;s10s12;s1s5;s2s6;s14;s15;s11;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.655425 0.000000 4.330924 4.845508 0.000000 2.741513 5.985299 2.272482 0.000000 2.349934 6.309043 4.304665 2.985514 0.000000 6.595029 2.358470 6.999971 7.711770 7.476989 0.000000 3.048930 4.811111 1.290389 1.291380 3.294120 6.700106 0.000000 2.512528 3.677837 2.377011 2.392158 3.218542 5.328884 1.483976 0.000000 1.408466 4.248260 3.697096 2.894986 2.803070 5.316278 2.561924 1.425679 0.000000 4.237405 1.422380 4.121151 4.821022 5.035785 2.938694 3.764052 2.439397 2.832248 0.000000 3.779498 2.359672 2.715939 3.631369 4.366687 4.313909 2.459526 1.410437 2.458893 1.405389 0.000000 2.397475 3.777301 4.811786 4.295335 3.777587 4.251111 3.824479 2.436022 1.409509 2.428188 2.807388 0.000000 3.712639 2.532803 5.009439 5.106426 4.810486 2.882426 4.317866 2.837198 2.465185 1.418530 2.454715 1.408027 0.000000 1.446624 6.520155 4.488414 2.695263 1.237957 7.589052 3.286125 3.188870 2.460564 5.145118 4.510402 3.510723 4.755346 0.000000 6.638407 1.421229 6.264916 7.303787 7.372735 1.245269 6.174475 4.944038 5.264651 2.521000 3.716333 4.471884 3.071825 7.567428 0.000000 2.400359 7.908557 5.489055 3.350517 2.476177 8.919359 4.311521 4.467708 3.716902 6.513078 5.849780 4.715202 6.048710 1.502084 8.948189 0.000000 7.984253 2.381076 6.954215 8.323841 8.580291 2.469208 7.111131 6.052860 6.585218 3.758641 4.700118 5.919896 4.538689 8.856018 1.509345 10.258784 0.000000 4.671509 2.546454 2.335881 3.915803 5.015514 4.811457 2.632047 2.166199 3.444329 2.175009 1.092317 3.899674 3.446731 5.260383 3.966007 6.562503 4.625185 0.000000 2.565664 4.693409 5.784599 4.960724 4.062401 4.723272 4.703770 3.417979 2.148634 3.426941 3.900986 1.093776 2.174633 3.647640 5.180641 4.649340 6.675540 4.993221 0.000000 4.574159 2.823791 6.070312 6.178055 5.686335 2.209002 5.407368 3.927055 3.450467 2.187316 3.443991 2.177065 1.089862 5.627444 2.821862 6.873174 4.328635 4.350831 2.515770 0.000000 2.526086 8.172075 6.228650 4.093266 3.261898 8.941644 4.986333 4.921705 3.929925 6.751365 6.264283 4.693605 6.090162 2.157987 9.103008 1.101684 10.482739 7.079576 4.403988 6.803918 0.000000 3.340943 8.660412 6.114031 4.061992 2.674624 9.666430 5.025160 5.260372 4.571486 7.288993 6.612309 5.529086 6.836980 2.144461 9.695799 1.099407 10.989731 7.281354 5.427837 7.638138 1.811156 0.000000 2.778687 8.111222 5.142274 2.884955 3.061120 9.319568 4.046776 4.507563 4.009099 6.746541 5.917829 5.173218 6.447443 2.121996 9.242076 1.105223 10.489232 6.511657 5.251806 7.348242 1.782290 1.797203 0.000000 8.782133 3.333374 8.027760 9.316770 9.427013 2.628871 8.129163 7.001825 7.405085 4.625772 5.689945 6.593830 5.186794 9.688407 2.143909 11.084376 1.099073 5.693455 7.233395 4.764839 11.243991 11.812847 11.369258 0.000000 8.186977 2.637921 6.799389 8.286748 8.921418 3.175258 7.064120 6.132737 6.793970 4.005719 4.759729 6.257303 4.929204 9.118019 2.155032 10.471251 1.103740 4.535099 7.074958 4.845321 10.704595 11.259391 10.590810 1.802898 0.000000 8.182132 2.632624 6.797372 8.324410 8.478893 3.178791 7.074533 6.124473 6.780190 3.998458 4.752416 6.245715 4.923121 8.899317 2.154988 10.348546 1.103645 4.532094 7.060991 4.841911 10.674785 11.002246 10.585204 1.803254 1.776682 0.000000 1.0215172 0.2369109 0.2021927 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= 183 183 183 183 183 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 38059 LenC2= 6323 LenP2D= 20930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.98D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 182 182 182 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -890.908340209798 -890.953142509986 -0.044802300189 -889.106007820103 1.847134689883 -891.094460539092 -1.988452718989 -891.165081536675 -0.070620997583 -891.204805904760 -0.039724368085 -891.345547119667 -0.140741214906 -891.384715107433 -0.039167987767 -891.386620272611 -0.001905165178 -891.387260003298 -0.000639730687 -891.387286535922 -0.000026532623 -891.387293538783 -0.000007002861 -891.387193516634 0.000100022150 -891.387147290900 0.000046225734 -891.387199675152 -0.000052384253 -891.387202155502 -0.000002480349 -891.387202659994 -0.000000504492 -891.387202723713 -0.000000063719 -891.387202741707 -0.000000017994 -891.387202742217 -0.000000000510 -891.387202742410 -0.000000000194 -891.387202742433 -0.000000000023 -891.387202742426 0.000000000007 -891.387202742 23 8.887827068824e+02 -4.479288228919e+03 1.503622950270e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 402653184 MDV= 244702034 LenX= 244702034 LenY= 244666249 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.03094930e+00 6.72031000e-01 3.13624481e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.005866260 0.011289345 0.018406037 -0.000029969 -0.014273145 -0.003557797 -0.041054834 -0.088835520 0.011665116 0.092340375 0.014721854 -0.005210205 -0.010012996 -0.008781779 -0.067362826 -0.006026871 0.068655450 0.018354099 -0.043852896 0.056002728 -0.005269430 -0.014078442 0.005915467 -0.002587171 0.001224608 0.005505036 0.000893180 0.003435956 -0.004485222 0.000296345 0.005211009 -0.006752965 0.000117382 0.006662339 -0.002188242 0.000524033 -0.011720593 0.013287029 -0.002257857 0.008739838 0.009385469 0.053952721 -0.001135255 -0.056983314 -0.015326633 0.024404097 -0.000551668 0.003542478 -0.021611372 -0.010839321 -0.003409343 0.001100964 0.003127263 -0.000037070 0.001339558 -0.000291538 0.000410553 0.004556174 -0.004447902 0.000319553 -0.004004337 -0.000098214 -0.001973638 -0.000198592 -0.000927588 -0.002170288 -0.002829869 0.001531786 -0.002336533 -0.000724613 0.002844797 0.000739262 -0.000619522 0.002687461 0.000966289 0.003018983 0.004502733 0.001311740 0.092340375 0.023409088 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -891.413781238206 -891.413920195731 -0.000138957525 -891.413920388811 -0.000000193080 -891.413918441036 0.000001947775 -891.413920867080 -0.000002426044 -891.413947703796 -0.000026836716 -891.413947862531 -0.000000158735 -891.413947772386 0.000000090145 -891.413947892820 -0.000000120434 -891.413947904532 -0.000000011712 -891.413947906816 -0.000000002285 -891.413947906827 -0.000000000011 -891.413947906856 -0.000000000029 -891.413947907 13 8.875703010588e+02 -4.434302201053e+03 1.481952778960e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 402653184 MDV= 244702034 LenX= 244702034 LenY= 244666249 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.843595 -18.830074 -18.809469 -18.808397 -18.793411 -18.784161 -14.222772 -10.064660 -10.054066 -10.011698 -10.008660 -9.995871 -9.950587 -9.947900 -9.946862 -9.928599 -9.918340 -1.120123 -1.042395 -1.032770 -0.973301 -0.965450 -0.962284 -0.831454 -0.759918 -0.740692 -0.712148 -0.691349 -0.660960 -0.616544 -0.590052 -0.566809 -0.529138 -0.486689 -0.484108 -0.478622 -0.457539 -0.455982 -0.450701 -0.447463 -0.436340 -0.429271 -0.422839 -0.416717 -0.413230 -0.391365 -0.382660 -0.374391 -0.372469 -0.366521 -0.346462 -0.346258 -0.336595 -0.318324 -0.294248 -0.276540 -0.272341 -0.265337 -0.256930 -0.252412 -0.246190 -0.237280 -0.147618 -0.088879 -0.070039 -0.061150 -0.047507 0.020990 0.039154 0.063815 0.074784 0.086947 0.105001 0.108355 0.116899 0.125057 0.127213 0.135159 0.140254 0.142083 0.153680 0.155794 0.162391 0.164882 0.179275 0.187645 0.208964 0.221389 0.223390 0.226168 0.234160 0.245574 0.248208 0.250823 0.255824 0.260170 0.278018 0.284689 0.291985 0.305509 0.314145 0.328005 0.341591 0.343644 0.350616 0.361015 0.367457 0.370278 0.372774 0.383812 0.390073 0.413060 0.416894 0.462521 0.464789 0.472275 0.482528 0.494543 0.500998 0.511227 0.532485 0.545595 0.574321 0.579686 0.591881 0.601660 0.626714 0.635633 0.638802 0.654631 0.663065 0.676500 0.701171 0.713673 0.734606 0.750338 0.781279 0.786545 0.796535 0.833411 0.842553 0.853318 0.857623 0.885559 0.894587 0.910927 0.934968 0.965341 0.987762 0.992117 1.025456 1.033166 1.042214 1.065320 1.071660 1.076981 1.089162 1.101409 1.138517 1.228393 1.248772 1.280505 1.326289 1.369386 1.422955 1.553431 1.623867 1.651950 1.673913 1.738273 1.793301 22.233315 22.345006 22.363945 22.496185 22.548859 22.588915 22.600822 22.606089 22.663323 22.735606 31.334059 41.442700 41.481560 41.491796 41.510643 41.530747 41.563519 29.114868 29.114845 29.116417 29.116638 29.116685 29.116344 22.047014 15.958536 15.958146 15.956265 15.956816 15.954087 15.952465 15.954225 15.953850 15.954686 15.954626 2.494189 2.512426 2.501780 2.805910 2.798694 2.829733 1.676208 1.858204 1.739863 1.585262 1.654279 1.925993 1.885260 1.590017 1.938472 2.100034 1.681913 1.928023 1.684854 1.924785 1.826032 2.052805 1.386353 1.909483 1.740078 1.426129 1.583899 1.738234 1.274405 1.257722 1.432393 1.568377 1.618023 1.817975 1.589234 2.228023 2.061981 2.299898 1.986622 1.809888 2.399973 2.438925 2.386153 2.561569 1.978566 2.468552 1.952936 1.915416 2.113765 2.142457 2.681686 2.518694 2.237897 2.426315 1.504561 1.767287 1.973532 1.586215 1.658998 1.279777 1.517882 1.538159 1.544269 1.959054 1.096500 1.666666 2.139107 1.921511 2.319745 1.626650 1.399225 1.257312 2.089587 1.630390 1.338204 1.499517 1.474421 1.355875 1.520260 1.508734 1.527928 1.417718 2.074781 1.743787 1.811402 2.006041 1.879603 2.105300 2.573786 1.728414 1.912354 2.308776 2.139912 1.706553 1.684313 1.496372 2.684658 2.652549 2.244965 2.129127 2.875697 2.335931 2.497316 2.157313 2.513160 2.776034 2.689660 2.480196 2.331324 2.597151 2.561679 2.600117 2.316943 2.345292 2.686832 2.510850 2.423711 2.228434 2.247128 2.584165 2.584516 2.593451 2.747069 2.938535 2.751239 2.673988 2.773312 2.862261 2.819724 2.787482 2.797734 2.878603 2.959804 2.779866 2.532343 2.820472 2.850312 2.650451 2.692639 2.874236 2.798423 2.845189 2.863841 2.805295 2.891742 3.037527 3.464472 3.423596 4.914670 4.964600 5.249171 5.241330 5.380420 5.408503 57.407681 57.404704 57.405558 57.407854 57.406694 57.387382 57.387605 57.395678 57.399313 57.383867 80.066393 105.851516 105.850213 105.842896 105.842682 105.842324 105.839041 8.875703010588D+02 PT9004S 2018-03-29T13:02:55.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O N C C C C C C C C C C H H H H H H H H H -0.290572 -0.278851 -0.173116 -0.182648 -0.157929 -0.187834 0.039285 0.266660 0.305643 0.406737 -0.559204 -0.320763 -0.287735 0.257433 0.267721 -0.770385 -0.777298 0.309287 0.265500 0.305401 0.259722 0.240735 0.282093 0.252799 0.254933 0.272385 0.00000 -18.78416 -14.22277 -10.06466 -10.05407 -10.01170 -10.00866 -9.99587 -9.95059 -9.94790 -9.94686 -9.92860 -9.91834 -1.12012 -1.04240 -1.03277 -0.97330 -0.96545 -0.96228 -0.83145 -0.75992 -0.74069 -0.71215 -0.69135 -0.66096 -0.61654 -0.59005 -0.56681 -0.52914 -0.48669 -0.48411 -0.47862 -0.45754 -0.45598 -0.45070 -0.44746 -0.43634 -0.42927 -0.42284 -0.41672 -0.41323 -0.39136 -0.38266 -0.37439 -0.37247 -0.36652 -0.34646 -0.34626 -0.33660 -0.31832 -0.29425 -0.27654 -0.27234 -0.26534 -0.25693 -0.25241 -0.24619 -0.23728 -0.14762 -0.08888 -0.07004 -0.06115 -0.04751 0.02099 0.03915 0.06382 0.07478 0.08695 0.10500 0.10836 0.11690 0.12506 0.12721 0.13516 0.14025 0.14208 0.15368 0.15579 0.16239 0.16488 0.17928 0.18764 0.20896 0.22139 0.22339 0.22617 0.23416 0.24557 0.24821 0.25082 0.25582 0.26017 0.27802 0.28469 0.29198 0.30551 0.31415 0.32801 0.34159 0.34364 0.35062 0.36101 0.36746 0.37028 0.37277 0.38381 0.39007 0.41306 0.41689 0.46252 0.46479 0.47228 0.48253 0.49454 0.50100 0.51123 0.53248 0.54559 0.57432 0.57969 0.59188 0.60166 0.62671 0.63563 0.63880 0.65463 0.66307 0.67650 0.70117 0.71367 0.73461 0.75034 0.78128 0.78654 0.79653 0.83341 0.84255 0.85332 0.85762 0.88556 0.89459 0.91093 0.93497 0.96534 0.98776 0.99212 1.02546 1.03317 1.04221 1.06532 1.07166 1.07698 1.08916 1.10141 1.13852 1.22839 1.24877 1.28050 1.32629 1.36939 1.42295 1.55343 1.62387 1.65195 1.67391 1.73827 1.79330 22.23331 22.34501 22.36395 22.49618 22.54886 22.58892 22.60082 22.60609 22.66332 22.73561 31.33406 41.44270 41.48156 41.49180 41.51064 41.53075 41.56352 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 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21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13237 0.85929 0.94758 0.90753 0.99014 1.26298 1.17592 0.17869 0.44317 0.38123 1.13234 0.85933 0.94818 0.89323 0.97980 1.21494 1.24221 0.15102 0.38538 0.47111 1.13276 0.85881 0.99195 0.93122 1.27595 0.96256 1.04722 0.39655 0.23117 0.36847 1.13275 0.85883 0.98943 0.93698 0.88988 1.36661 1.03351 0.18830 0.44128 0.36419 1.13255 0.85911 0.98025 0.85530 1.28989 1.01459 1.06998 0.39854 0.34584 0.24233 1.13254 0.85915 0.97853 0.85701 1.31620 1.05553 1.00536 0.43127 0.20698 0.37624 1.15966 0.83047 0.89426 0.64514 0.96261 0.97906 0.96660 0.10248 0.12891 0.30024 1.17435 0.81391 0.76200 0.36607 0.88453 0.83353 0.86395 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C C C C C C C C H H H H H H H H H -0.278890 -0.277538 -0.196665 -0.201735 -0.188363 -0.218811 0.030575 0.331186 0.285641 0.408861 -0.560818 -0.304032 -0.304708 0.262736 0.264683 -0.743691 -0.744191 0.314382 0.264128 0.314866 0.250484 0.248070 0.276743 0.250777 0.257658 0.258654 0.00000 -9.60174850e-01 9.33077794e-01 4.11304144e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4405 2.3716 1.0454 3.5600 -76.2267 -104.5482 -101.8345 17.6413 3.6331 0.6971 17.9764 -10.3450 -7.6314 17.6413 3.6331 0.6971 -17.6266 5.1183 6.2916 11.0224 -20.1217 0.1917 -15.3230 -15.1398 -3.3169 0.2882 -4209.3506 -1170.8207 -258.6714 409.1205 64.9208 198.6167 45.6076 57.0260 30.6960 -1144.6590 -927.0889 -224.1252 10.2531 -1.3049 32.6629 0 -891.4139479 9.752E-9 3.755E-5 13.3650162,-7.6912631,-5.6737531,13.115863,2.7011199,0.5183083 C01 [X(C10H9N1O6)] -0.9601748 0.9330778 0.4113041 @ 0.000084623 -0.000018633 -0.000071100 0.000035416 0.000001514 -0.000002992 -0.000045429 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AuxInfo=1/0/N:17,16,13,12,11,15,14,10,8,9,7,6,5,3,4,2,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1,15.1/rA:26OOO1O1O1O1NC3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s3s4;s7;s1s8;s2;s8s10;s9;s10s12;s1s5;s2s6;s14;s15;s11;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000284742 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H9NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.11009999999987 0 1 AuxInfo=1/0/N:17,16,13,12,11,15,14,10,8,9,7,6,5,3,4,2,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1,15.1/rA:26OOO1O1O1O1NC3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s3s4;s7;s1s8;s2;s8s10;s9;s10s12;s1s5;s2s6;s14;s15;s11;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27773.inp" -scrdir="/scratch/" chk=000284742-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 000284742 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000212 0.000045 0.039206 0.010624 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.340538e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1173.3651559762 188 444 188 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.11009999999987 AuxInfo=1/0/N:17,16,13,12,11,15,14,10,8,9,7,6,5,3,4,2,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1,15.1/rA:26OOO1O1O1O1NC3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s3s4;s7;s1s8;s2;s8s10;s9;s10s12;s1s5;s2s6;s14;s15;s11;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.655424 0.000000 4.330923 4.845507 0.000000 2.741513 5.985300 2.272482 0.000000 2.349935 6.309043 4.304665 2.985514 0.000000 6.595029 2.358471 6.999971 7.711771 7.476989 0.000000 3.048929 4.811111 1.290389 1.291380 3.294120 6.700106 0.000000 2.512528 3.677837 2.377010 2.392158 3.218542 5.328885 1.483976 0.000000 1.408465 4.248260 3.697096 2.894987 2.803070 5.316278 2.561925 1.425680 0.000000 4.237405 1.422380 4.121151 4.821023 5.035784 2.938694 3.764052 2.439397 2.832248 0.000000 3.779499 2.359672 2.715938 3.631370 4.366688 4.313910 2.459526 1.410438 2.458894 1.405389 0.000000 2.397475 3.777301 4.811786 4.295334 3.777587 4.251111 3.824478 2.436022 1.409508 2.428187 2.807388 0.000000 3.712638 2.532804 5.009438 5.106426 4.810486 2.882426 4.317866 2.837198 2.465184 1.418530 2.454715 1.408027 0.000000 1.446624 6.520156 4.488414 2.695263 1.237958 7.589053 3.286125 3.188870 2.460564 5.145118 4.510402 3.510723 4.755346 0.000000 6.638407 1.421230 6.264916 7.303788 7.372735 1.245269 6.174475 4.944038 5.264651 2.521000 3.716333 4.471884 3.071826 7.567428 0.000000 2.400358 7.908556 5.489054 3.350516 2.476177 8.919358 4.311520 4.467707 3.716901 6.513077 5.849780 4.715201 6.048709 1.502083 8.948189 0.000000 7.984253 2.381076 6.954215 8.323842 8.580291 2.469209 7.111131 6.052860 6.585218 3.758641 4.700117 5.919897 4.538690 8.856018 1.509345 10.258784 0.000000 4.671509 2.546453 2.335881 3.915803 5.015514 4.811458 2.632047 2.166199 3.444330 2.175009 1.092316 3.899674 3.446731 5.260383 3.966007 6.562502 4.625185 0.000000 2.565664 4.693409 5.784599 4.960724 4.062401 4.723272 4.703770 3.417979 2.148634 3.426940 3.900987 1.093776 2.174633 3.647640 5.180641 4.649339 6.675541 4.993221 0.000000 4.574158 2.823791 6.070312 6.178055 5.686335 2.209002 5.407368 3.927056 3.450467 2.187316 3.443991 2.177065 1.089862 5.627445 2.821862 6.873174 4.328635 4.350831 2.515770 0.000000 2.526086 8.172075 6.228650 4.093266 3.261897 8.941644 4.986333 4.921705 3.929925 6.751365 6.264284 4.693604 6.090161 2.157987 9.103008 1.101683 10.482739 7.079576 4.403988 6.803918 0.000000 3.340943 8.660412 6.114031 4.061992 2.674624 9.666430 5.025160 5.260372 4.571486 7.288992 6.612309 5.529086 6.836980 2.144460 9.695799 1.099407 10.989731 7.281354 5.427837 7.638138 1.811156 0.000000 2.778687 8.111222 5.142274 2.884955 3.061120 9.319568 4.046776 4.507563 4.009098 6.746540 5.917830 5.173218 6.447443 2.121995 9.242076 1.105223 10.489232 6.511657 5.251805 7.348242 1.782289 1.797203 0.000000 8.782133 3.333375 8.027760 9.316771 9.427013 2.628871 8.129163 7.001825 7.405085 4.625772 5.689945 6.593830 5.186795 9.688407 2.143909 11.084375 1.099073 5.693455 7.233395 4.764839 11.243991 11.812847 11.369258 0.000000 8.186977 2.637921 6.799389 8.286748 8.921418 3.175258 7.064120 6.132737 6.793970 4.005719 4.759728 6.257303 4.929205 9.118019 2.155032 10.471250 1.103740 4.535098 7.074958 4.845321 10.704594 11.259390 10.590809 1.802899 0.000000 8.182131 2.632623 6.797372 8.324410 8.478892 3.178791 7.074532 6.124473 6.780190 3.998458 4.752415 6.245715 4.923122 8.899317 2.154988 10.348545 1.103645 4.532093 7.060991 4.841911 10.674785 11.002246 10.585203 1.803255 1.776682 0.000000 C10H9NO6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.11009999999987 AuxInfo=1/0/N:17,16,13,12,11,15,14,10,8,9,7,6,5,3,4,2,1/E:(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1,15.1/rA:26OOO1O1O1O1NC3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;;s3s4;s7;s1s8;s2;s8s10;s9;s10s12;s1s5;s2s6;s14;s15;s11;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0215172 0.2369109 0.2021927 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= 7260 NPrTT= 38059 LenC2= 6323 LenP2D= 20930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.98D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 182 182 182 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -890.901456811427 -890.915802337053 -0.014345525627 -888.355458123316 2.560344213737 -890.997017743243 -2.641559619927 -890.933650011466 0.063367731777 -891.345756461281 -0.412106449816 -891.386858932437 -0.041102471155 -891.409979143370 -0.023120210933 -891.413099230016 -0.003120086647 -891.413822382794 -0.000723152778 -891.413911473513 -0.000089090719 -891.413923930970 -0.000012457457 -891.413931972844 -0.000008041874 -891.413895126801 0.000036846043 -891.413855695227 0.000039431574 -891.413897771444 -0.000042076218 -891.413899720493 -0.000001949049 -891.413900670011 -0.000000949518 -891.413900687507 -0.000000017496 -891.413900702627 -0.000000015119 -891.413900703251 -0.000000000625 -891.413900703416 -0.000000000165 -891.413900703451 -0.000000000035 -891.413900703475 -0.000000000025 -891.413900703 24 8.875706011271e+02 -4.434302833290e+03 1.481953175483e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 402653184 MDV= 244701726 LenX= 244701726 LenY= 244665941 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207717. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.64D-15 1.23D-09 XBig12= 4.71D+02 1.29D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.64D-15 1.23D-09 XBig12= 5.69D+02 6.84D+00. 78 vectors produced by pass 2 Test12= 9.64D-15 1.23D-09 XBig12= 1.43D+00 1.11D-01. 78 vectors produced by pass 3 Test12= 9.64D-15 1.23D-09 XBig12= 1.07D-03 2.79D-03. 68 vectors produced by pass 4 Test12= 9.64D-15 1.23D-09 XBig12= 2.01D-07 3.82D-05. 15 vectors produced by pass 5 Test12= 9.64D-15 1.23D-09 XBig12= 2.42D-11 9.15D-07. 3 vectors produced by pass 6 Test12= 9.64D-15 1.23D-09 XBig12= 5.81D-15 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 398 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.074 0.316 142.514 -5.043 7.714 76.067 385.672 -9.674 340.926 -25.014 37.941 142.918 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1260.100S 2018-03-29T13:08:19.000+02:00 -18.84360 -18.83007 -18.80946 -18.80839 -18.79340 -18.78415 -14.22277 -10.06466 -10.05406 -10.01169 -10.00865 -9.99586 -9.95058 -9.94789 -9.94685 -9.92860 -9.91834 -1.12012 -1.04240 -1.03277 -0.97330 -0.96545 -0.96228 -0.83146 -0.75992 -0.74069 -0.71215 -0.69135 -0.66096 -0.61654 -0.59005 -0.56681 -0.52913 -0.48668 -0.48410 -0.47862 -0.45754 -0.45598 -0.45070 -0.44746 -0.43634 -0.42927 -0.42283 -0.41671 -0.41323 -0.39136 -0.38266 -0.37439 -0.37247 -0.36652 -0.34646 -0.34625 -0.33660 -0.31832 -0.29424 -0.27654 -0.27234 -0.26533 -0.25693 -0.25241 -0.24618 -0.23728 -0.14761 -0.08888 -0.07003 -0.06115 -0.04750 0.02100 0.03916 0.06382 0.07479 0.08695 0.10501 0.10836 0.11690 0.12506 0.12722 0.13517 0.14027 0.14210 0.15369 0.15579 0.16240 0.16489 0.17928 0.18765 0.20898 0.22141 0.22343 0.22619 0.23419 0.24562 0.24824 0.25083 0.25583 0.26018 0.27808 0.28471 0.29201 0.30551 0.31415 0.32803 0.34163 0.34367 0.35067 0.36102 0.36748 0.37029 0.37281 0.38382 0.39009 0.41312 0.41689 0.46252 0.46480 0.47228 0.48254 0.49456 0.50101 0.51121 0.53249 0.54559 0.57432 0.57969 0.59189 0.60160 0.62672 0.63564 0.63881 0.65462 0.66306 0.67650 0.70118 0.71366 0.73463 0.75036 0.78129 0.78654 0.79654 0.83343 0.84257 0.85331 0.85763 0.88557 0.89459 0.91092 0.93497 0.96535 0.98776 0.99211 1.02545 1.03316 1.04220 1.06535 1.07167 1.07701 1.08915 1.10143 1.13852 1.22840 1.24881 1.28056 1.32630 1.36939 1.42295 1.55342 1.62384 1.65195 1.67392 1.73826 1.79331 22.23332 22.34501 22.36395 22.49619 22.54887 22.58892 22.60082 22.60609 22.66333 22.73561 31.33406 41.44271 41.48156 41.49180 41.51065 41.53075 41.56353 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O N C C C C C C C C C C H H H H H H H H H -0.278965 -0.277553 -0.196676 -0.201773 -0.188458 -0.218836 0.030577 0.330960 0.285855 0.408921 -0.560764 -0.304021 -0.304684 0.262898 0.264712 -0.743634 -0.744184 0.314333 0.264118 0.314836 0.250470 0.248061 0.276724 0.250774 0.257656 0.258651 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O O N C C C C C C C C C C -0.278965 -0.277553 -0.196676 -0.201773 -0.188458 -0.218836 0.030577 0.330960 0.285855 0.408921 -0.246431 -0.039902 0.010152 0.262898 0.264712 0.031620 0.022898 0.00000 -1.01454679e+00 -8.42822255e-01 -4.71531302e-01 2.19074453e+02 3.15573872e-01 1.42513781e+02 -5.04333303e+00 7.71377694e+00 7.60666680e+01 -11.6887 -3.8833 -0.5566 -0.0008 0.0006 0.0006 23.9870 28.9381 42.0091 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.9757 28.9278 41.9902 64.1505 73.7110 90.0004 97.9520 108.2733 128.8655 147.3267 204.1307 215.2078 257.8107 294.6180 334.4480 367.2616 378.3730 414.1709 436.3182 494.7056 517.0010 531.4944 549.7509 555.8051 602.3606 632.1124 676.2082 690.3000 699.7174 734.0497 752.0957 794.6908 852.0991 864.5254 928.9464 935.7214 982.3403 984.4249 994.0103 1036.9886 1040.8876 1054.8215 1127.0886 1141.9054 1166.8989 1174.7836 1206.7752 1220.9707 1249.4584 1361.5398 1375.7548 1382.2839 1385.7367 1420.6827 1449.7173 1450.9355 1451.7130 1451.7254 1472.8428 1565.8261 1618.6341 1667.6493 1706.0540 3010.0858 3010.2186 3097.4970 3103.2700 3146.6300 3147.7196 3171.2618 3191.3402 3215.2324 10.4407 6.1130 3.3198 1.3127 3.3027 2.2227 1.6740 3.6935 5.6616 7.7950 8.6378 10.8181 3.7992 11.6464 4.2443 6.1008 7.5124 6.2356 3.8036 4.7082 3.9562 4.6431 3.8035 3.8156 4.6909 6.0063 4.9183 7.7715 8.6795 5.7395 6.2671 6.9219 1.9389 3.4774 1.4957 5.6172 2.2331 1.3480 1.9846 1.6357 1.6444 2.7477 2.3470 1.5893 3.4512 2.5912 9.4061 6.2003 1.4249 6.2924 4.7578 1.3509 1.2512 5.4076 1.0564 1.0606 1.0478 1.0490 3.0351 8.8152 7.4777 9.7869 10.8198 1.0369 1.0374 1.0972 1.0953 1.1022 1.1011 1.0915 1.0920 1.0952 0.0035 0.0030 0.0034 0.0032 0.0106 0.0106 0.0095 0.0255 0.0554 0.0997 0.2121 0.2952 0.1488 0.5956 0.2797 0.4848 0.6337 0.6302 0.4266 0.6789 0.6230 0.7728 0.6773 0.6945 1.0028 1.4140 1.3250 2.1819 2.5037 1.8221 2.0886 2.5756 0.8294 1.5313 0.7604 2.8978 1.2696 0.7697 1.1553 1.0363 1.0497 1.8013 1.7566 1.2210 2.7688 2.1070 8.0707 5.4459 1.3107 6.8727 5.3057 1.5208 1.4156 6.4306 1.3081 1.3155 1.3010 1.3025 3.8791 12.7342 11.5429 16.0363 18.5547 5.5356 5.5386 6.2026 6.2147 6.4300 6.4281 6.4674 6.5525 6.6705 0.5349 4.4367 3.1095 0.2942 4.7108 0.6849 0.4314 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