Gaussian 09 GINC-KIMIK2028 CBGUSER 000139861 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 138.1024 0 1 AuxInfo=1/0/N:8,6,4,3,5,7,9,10,11,2,1/CRV:7.3,8.3,9.3,11.1/rA:28O1NCCCCCCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s9;s1s2s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1399.inp" -scrdir="/scratch/" chk=000139861.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000139861 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 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R27 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 27 28 4 5 12 13 6 14 15 7 16 17 8 18 19 9 20 21 22 23 24 10 25 11 26 1.226 1.3758 1.0147 1.0153 1.5296 1.53 1.0968 1.0969 1.5286 1.0969 1.0968 1.53 1.0973 1.0976 1.5203 1.0962 1.0962 1.5021 1.0966 1.097 1.0947 1.0947 1.0945 1.34 1.0873 1.4856 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 11 11 27 4 4 4 5 5 12 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 22 22 23 7 7 10 9 9 11 1 1 2 2 2 2 3 3 3 3 3 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 10 10 10 11 11 11 27 28 28 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 22 23 24 23 24 24 10 25 25 11 26 26 2 10 10 120.7001 122.9742 116.3257 111.3454 109.6587 109.4623 109.6114 109.5157 107.1525 111.3232 109.6744 109.492 109.4778 109.6565 107.1223 111.2752 109.5401 109.4191 109.885 109.6479 106.9743 111.4969 109.8622 109.8615 109.0795 109.2188 107.2196 111.2641 109.7537 109.6663 108.5108 110.6899 106.8464 110.9925 111.0142 110.2591 108.3067 108.0875 108.0746 123.3259 116.1962 120.4745 120.2373 121.0783 118.6842 124.2252 123.3762 112.3986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 28 28 5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 20 20 21 21 7 7 25 25 9 9 26 26 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 9 9 9 9 10 10 10 10 11 11 11 11 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 9 9 9 9 9 9 10 10 10 10 11 11 11 11 1 10 1 10 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 22 23 24 22 23 24 22 23 24 10 25 10 25 10 25 11 26 11 26 1 2 1 2 -0.0095 -179.993 179.9925 0.009 -178.6629 -57.3504 59.9227 59.8523 -178.8351 -61.5621 -57.4309 63.8816 -178.8453 178.6462 -59.6511 57.323 -59.8415 61.8612 178.8353 57.4454 179.1481 -63.8778 -178.6347 -57.5826 60.1381 59.9381 -179.0098 -61.2891 -57.3163 63.7358 -178.5435 -178.6426 61.2429 -55.8441 59.8555 -60.259 -177.346 -57.4531 -177.5676 65.3454 -60.2053 60.3126 -179.9474 178.2872 -61.1949 58.5451 61.3955 -178.0866 -58.3466 119.1337 -61.5363 -120.0192 59.3107 -3.0744 176.2555 179.7844 -0.3813 0.4819 -179.6838 -0.1047 179.8789 -179.9429 0.0407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25035 LenC2= 4435 LenP2D= 14780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.61D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00356 0.00374 0.00386 0.00498 0.00510 0.00956 0.01589 0.01939 0.02004 0.02012 0.02841 0.03481 0.03484 0.03538 0.03554 0.04122 0.04820 0.04824 0.04851 0.04886 0.04917 0.05493 0.05543 0.05628 0.08303 0.08435 0.08446 0.08456 0.09220 0.12214 0.12263 0.12272 0.12283 0.12787 0.13952 0.15994 0.16000 0.16001 0.16006 0.16152 0.16597 0.21554 0.21747 0.21905 0.21909 0.21933 0.22100 0.23244 0.24311 0.25069 0.29212 0.29450 0.29545 0.29952 0.30951 0.32560 0.33866 0.33962 0.33982 0.34005 0.34024 0.34030 0.34035 0.34060 0.34092 0.34114 0.34268 0.34276 0.34312 0.35102 0.35356 0.35970 0.45197 0.45336 0.49944 0.58178 0.81237 RFO step: Lambda=-1.11306814D-08. 1 2 3 0.00137978 0.00000114 0.00000000 0.00000065 0.00000025 0.00000025 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 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 2.40101 2.63103 1.92619 1.92397 2.92012 2.91947 2.09833 2.09827 2.92145 2.09777 2.09797 2.93814 2.09606 2.09413 2.91759 2.09618 2.09648 2.84798 2.09988 2.09287 2.09092 2.09100 2.08926 2.57090 2.08171 2.82779 2.07782 2.06414 2.13616 2.08289 1.97506 1.90791 1.90703 1.90669 1.90886 1.85440 1.97573 1.90919 1.90899 1.90619 1.90607 1.85368 1.96501 1.91095 1.91605 1.90662 1.90510 1.85695 1.97162 1.90517 1.90489 1.91230 1.91183 1.85432 1.96410 1.88349 1.91488 1.90275 1.93017 1.86515 1.93699 1.93762 1.94662 1.87748 1.88134 1.88097 2.19651 2.04974 2.03688 2.11180 2.10408 2.06731 2.11688 2.16141 2.00489 -0.00031 3.14033 -3.14043 0.00021 3.13477 -1.01846 1.00511 1.00555 3.13551 -1.12411 -1.01706 1.11291 3.13647 3.12816 -1.03052 1.00199 -1.02512 1.09938 3.13189 0.99782 3.12232 -1.12835 3.13762 -1.01347 1.00633 1.00598 3.13808 -1.12531 -1.01427 1.11782 3.13761 3.07123 0.97110 -1.05501 0.94428 -1.15585 3.10122 -1.07958 3.10348 1.07736 -1.04048 1.04668 -3.13851 3.11462 -1.08141 1.01659 1.08692 -3.10911 -1.01111 2.11488 -1.01485 -2.07931 1.07415 -0.03353 3.11992 -3.13475 0.00869 -0.00494 3.13850 0.00493 -3.13568 -3.13847 0.00410 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -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 0.00001 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 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00004 0.00001 0.00003 0.00003 -0.00003 0.00004 0.00002 0.00000 0.00004 0.00003 0.00001 0.00007 0.00003 0.00003 0.00003 0.00003 -0.00002 0.00005 0.00001 0.00004 0.00005 -0.00011 0.00007 0.00000 0.00003 -0.00001 0.00001 -0.00001 -0.00002 -0.00005 -0.00001 0.00003 0.00001 0.00003 -0.00001 -0.00004 0.00000 -0.00004 0.00004 0.00007 -0.00003 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00011 0.00002 0.00009 -0.00009 -0.00009 -0.00004 -0.00002 -0.00004 -0.00002 0.00000 0.00004 0.00004 0.00003 -0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00003 -0.00004 -0.00004 0.00003 0.00006 0.00013 -0.00007 -0.00009 -0.00009 -0.00011 -0.00013 -0.00013 -0.00009 -0.00011 -0.00011 -0.00071 -0.00069 -0.00074 -0.00066 -0.00064 -0.00069 -0.00069 -0.00067 -0.00072 -0.00020 -0.00019 -0.00019 -0.00017 -0.00015 -0.00016 -0.00018 -0.00016 -0.00017 0.00018 0.00021 0.00020 0.00018 0.00021 0.00020 0.00015 0.00018 0.00017 -0.00004 -0.00007 -0.00006 -0.00003 -0.00007 -0.00006 -0.00006 -0.00009 -0.00008 0.00180 0.00165 0.00183 0.00169 0.00167 0.00153 -0.00014 -0.00014 0.00000 0.00000 0.00025 0.00018 0.00024 0.00017 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00011 -0.00003 -0.00001 0.00000 -0.00003 -0.00002 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00003 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 0.00005 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00006 -0.00001 0.00000 0.00001 -0.00004 -0.00002 0.00003 0.00000 0.00001 -0.00009 0.00003 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00005 0.00000 0.00009 -0.00005 0.00000 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00003 0.00002 -0.00004 -0.00002 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00007 0.00011 0.00008 0.00008 0.00012 0.00009 0.00010 0.00014 0.00011 0.00036 0.00026 0.00029 0.00034 0.00024 0.00027 0.00033 0.00023 0.00026 0.00014 0.00015 0.00012 0.00012 0.00012 0.00009 0.00016 0.00016 0.00013 0.00019 0.00019 0.00028 0.00024 0.00024 0.00032 0.00025 0.00026 0.00034 -0.00006 -0.00006 -0.00005 -0.00006 -0.00006 -0.00005 -0.00004 -0.00004 -0.00003 0.00076 0.00073 0.00075 0.00072 0.00074 0.00072 -0.00015 -0.00019 -0.00013 -0.00016 -0.00011 -0.00009 -0.00008 -0.00006 0.00003 0.00004 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00014 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00005 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00003 -0.00014 0.00011 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 -0.00006 0.00010 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00012 0.00001 0.00004 -0.00009 0.00000 -0.00009 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00005 0.00001 -0.00006 -0.00004 0.00006 -0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00003 0.00006 0.00010 0.00000 0.00002 -0.00002 -0.00003 -0.00002 -0.00005 0.00001 0.00003 -0.00001 -0.00035 -0.00043 -0.00045 -0.00032 -0.00040 -0.00042 -0.00036 -0.00044 -0.00046 -0.00006 -0.00004 -0.00007 -0.00005 -0.00003 -0.00007 -0.00002 0.00000 -0.00004 0.00037 0.00040 0.00048 0.00041 0.00045 0.00052 0.00040 0.00044 0.00051 -0.00009 -0.00013 -0.00011 -0.00010 -0.00013 -0.00011 -0.00009 -0.00013 -0.00011 0.00255 0.00238 0.00258 0.00241 0.00242 0.00225 -0.00030 -0.00032 -0.00013 -0.00016 0.00013 0.00009 0.00016 0.00011 2.40104 2.63106 1.92617 1.92398 2.92009 2.91948 2.09834 2.09829 2.92146 2.09778 2.09799 2.93800 2.09607 2.09415 2.91759 2.09619 2.09649 2.84800 2.09993 2.09289 2.09092 2.09101 2.08925 2.57089 2.08173 2.82778 2.07783 2.06416 2.13602 2.08301 1.97507 1.90792 1.90704 1.90671 1.90886 1.85436 1.97574 1.90917 1.90902 1.90621 1.90606 1.85365 1.96500 1.91095 1.91603 1.90656 1.90520 1.85694 1.97163 1.90515 1.90488 1.91232 1.91185 1.85430 1.96423 1.88350 1.91493 1.90265 1.93016 1.86506 1.93697 1.93761 1.94661 1.87746 1.88136 1.88100 2.19656 2.04975 2.03682 2.11175 2.10414 2.06729 2.11690 2.16142 2.00486 -0.00033 3.14036 -3.14038 0.00031 3.13477 -1.01844 1.00509 1.00552 3.13549 -1.12416 -1.01705 1.11293 3.13646 3.12781 -1.03095 1.00153 -1.02544 1.09898 3.13147 0.99746 3.12188 -1.12882 3.13757 -1.01351 1.00625 1.00593 3.13805 -1.12538 -1.01429 1.11782 3.13758 3.07160 0.97151 -1.05453 0.94469 -1.15540 3.10175 -1.07918 3.10392 1.07788 -1.04058 1.04655 -3.13862 3.11452 -1.08154 1.01648 1.08682 -3.10924 -1.01122 2.11744 -1.01247 -2.07673 1.07656 -0.03112 3.12216 -3.13505 0.00836 -0.00507 3.13834 0.00507 -3.13559 -3.13831 0.00421 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.004907 0.001380 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.087480e-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 R27 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 27 28 4 5 12 13 6 14 15 7 16 17 8 18 19 9 20 21 22 23 24 10 25 11 26 1.2706 1.3923 1.0193 1.0181 1.5453 1.5449 1.1104 1.1104 1.546 1.1101 1.1102 1.5548 1.1092 1.1082 1.5439 1.1093 1.1094 1.5071 1.1112 1.1075 1.1065 1.1065 1.1056 1.3605 1.1016 1.4964 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 11 11 27 4 4 4 5 5 12 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 22 22 23 7 7 10 9 9 11 1 1 2 2 2 2 3 3 3 3 3 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 10 10 10 11 11 11 27 28 28 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 22 23 24 23 24 24 10 25 25 11 26 26 2 10 10 118.2663 122.3927 119.3409 113.1625 109.3154 109.2648 109.2455 109.3696 106.2491 113.2011 109.3887 109.3769 109.2167 109.2099 106.2083 112.5867 109.4894 109.7818 109.2413 109.154 106.3952 112.9658 109.1579 109.1422 109.5668 109.54 106.2447 112.5349 107.9162 109.7148 109.0195 110.5906 106.8652 110.9815 111.0176 111.5328 107.5714 107.7927 107.7717 125.8505 117.4417 116.7046 120.9971 120.5549 118.4479 121.2885 123.8397 114.8719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 28 28 5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 20 20 21 21 7 7 25 25 9 9 26 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 9 9 9 9 10 10 10 11 11 11 11 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 9 9 9 9 9 9 10 10 10 10 11 11 11 1 10 1 10 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 22 23 24 22 23 24 22 23 24 10 25 10 25 10 25 11 26 11 26 1 2 1 -0.0179 179.9275 -179.9335 0.0119 179.609 -58.3532 57.5885 57.6137 179.6515 -64.4068 -58.273 63.7648 179.7065 179.2305 -59.0447 57.4095 -58.7351 62.9897 179.444 57.1711 178.8959 -64.6499 179.7725 -58.0675 57.6582 57.6387 179.7986 -64.4757 -58.1136 64.0463 179.7721 175.9686 55.64 -60.4477 54.1032 -66.2254 177.6869 -61.8553 177.8161 61.7284 -59.6151 59.9704 -179.8234 178.4545 -61.96 58.2462 62.2758 -178.1387 -57.9325 121.1738 -58.1466 -119.1355 61.544 -1.9214 178.7582 -179.6082 0.4978 -0.2833 179.8228 0.2826 -179.6612 -179.8213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 138.1024 AuxInfo=1/0/N:8,6,4,3,5,7,9,10,11,2,1/CRV:7.3,8.3,9.3,11.1/rA:28O1NCCCCCCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s9;s1s2s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.300773 0.000000 6.581226 7.156523 0.000000 7.540616 8.232082 1.529578 0.000000 5.098468 5.840649 1.529973 2.526669 0.000000 8.973662 9.543677 2.525222 1.528626 3.885563 0.000000 4.340128 4.879976 2.525929 3.886234 1.529964 5.050708 0.000000 10.019804 10.680210 3.878263 2.520163 5.046823 1.520294 6.366664 0.000000 2.838056 3.620916 3.859894 5.028997 2.502804 6.347089 1.502101 7.548973 0.000000 2.390434 2.378544 4.844004 6.013482 3.555694 7.298893 2.502752 8.505226 1.340041 0.000000 1.226048 1.375818 6.182464 7.243969 4.781059 8.609733 3.864223 9.733966 2.451056 1.485583 0.000000 6.920849 7.626063 1.096805 2.161336 2.161079 2.764300 2.763772 4.166778 4.161968 5.254213 6.589777 0.000000 6.892704 7.114287 1.096876 2.158879 2.159909 2.742016 2.743219 4.165001 4.133600 4.882206 6.307954 1.765140 0.000000 7.457977 8.014643 2.161616 1.096913 2.745942 2.158269 4.163180 2.759461 5.128965 5.955188 7.118091 3.067589 2.514590 0.000000 7.509538 8.492686 2.159217 1.096819 2.763591 2.160481 4.187824 2.741410 5.170561 6.281789 7.391089 2.499387 3.064161 1.764838 0.000000 5.028401 6.181256 2.160569 2.762457 1.097344 4.186444 2.164960 5.174146 2.750660 3.970254 4.978062 2.501988 3.065862 3.079905 2.545139 0.000000 5.003003 5.556283 2.159222 2.742147 1.097614 4.158237 2.162139 5.152639 2.728227 3.485189 4.616235 3.065773 2.512302 2.503613 3.079786 1.764139 0.000000 9.236892 9.903961 2.748865 2.162617 4.180136 1.096172 5.175003 2.145316 6.541312 7.580266 8.913202 2.533333 3.054147 3.066395 2.517989 4.386858 4.698121 0.000000 9.204088 9.510397 2.769207 2.162660 4.179537 1.096240 5.173886 2.147150 6.522661 7.326992 8.700184 3.118292 2.531222 2.499312 3.067920 4.722550 4.348017 1.764881 0.000000 4.798100 5.512847 2.777150 4.198506 2.162707 5.204799 1.096566 6.575260 2.122417 3.192130 4.449613 2.562618 3.099855 4.717912 4.390273 2.498719 3.068655 5.095314 5.402020 0.000000 4.841708 4.866735 2.733043 4.154665 2.161906 5.134928 1.096987 6.519712 2.150359 2.628188 4.109647 3.062683 2.491952 4.344891 4.700923 3.070071 2.527750 5.311302 5.022649 1.761552 0.000000 10.002294 10.560416 4.206031 2.781508 5.201637 2.168436 6.582481 1.094706 7.660283 8.510172 9.686665 4.734005 4.398745 2.569262 3.096086 5.388425 5.072868 3.064456 2.504213 6.958961 6.686408 0.000000 10.033359 10.918444 4.192593 2.782676 5.202643 2.168690 6.583268 1.094683 7.676523 8.730564 9.879924 4.368309 4.720291 3.128258 2.551116 5.096109 5.378528 2.501094 3.065924 6.721916 6.906619 1.774691 0.000000 11.010192 11.601096 4.678285 3.470840 5.971865 2.159049 7.202209 1.094476 8.462169 9.404636 10.682239 4.839537 4.829106 3.759438 3.747835 6.151262 6.125615 2.472661 2.473548 7.339804 7.272202 1.772067 1.771904 0.000000 2.544609 4.005686 4.272634 5.283357 2.845139 6.670072 2.209152 7.772517 1.087258 2.110844 2.662213 4.475519 4.775268 5.434711 5.196394 2.652239 3.145197 6.813661 7.007593 2.535229 3.101326 7.918645 7.747158 8.728657 0.000000 3.330140 2.550759 4.905696 6.125896 3.838720 7.286401 2.744766 8.541983 2.115117 1.084918 2.220633 5.372059 4.698803 6.018256 6.571135 4.496316 3.690386 7.605791 7.151710 3.487473 2.410268 8.511648 8.898588 9.377741 3.081020 0.000000 2.587318 1.014714 8.107174 9.139459 6.748154 10.484278 5.829474 11.583026 4.499317 3.331052 2.085190 8.575608 8.101435 8.893424 9.349568 7.008701 6.436850 10.855413 10.476933 6.430784 5.869222 11.436674 11.786699 12.525340 4.731610 3.565341 0.000000 3.214638 1.015294 7.108953 8.224042 5.925373 9.445925 4.920543 10.620581 3.886390 2.548463 2.108129 7.613323 6.911406 7.978600 8.611184 6.432262 5.604531 9.830555 9.296797 5.597210 4.679541 10.478858 10.957862 11.491717 4.498519 2.269887 1.724595 0.000000 4.1445897 0.2435351 0.2420225 -9.89464 -9.88793 -9.88344 -9.88176 -9.88079 -9.87274 -0.95567 -0.82673 -0.74596 -0.72276 -0.68900 -0.64413 -0.59165 -0.55353 -0.52327 -0.51685 -0.50317 -0.47686 -0.43952 -0.43038 -0.40312 -0.38368 -0.38116 -0.36850 -0.36395 -0.34906 -0.34198 -0.33576 -0.31844 -0.30764 -0.29955 -0.28584 -0.28435 -0.27684 -0.26638 -0.22869 -0.22367 -0.19780 -0.05584 0.05515 0.05872 0.08615 0.09065 0.09977 0.10203 0.11298 0.12934 0.13958 0.14829 0.15134 0.15958 0.16450 0.17694 0.18229 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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 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 -18.72079 -14.01357 -9.99375 -9.90670 -9.89788 -9.89464 -9.88793 -9.88344 -9.88176 -9.88079 -9.87274 -0.95567 -0.82673 -0.74596 -0.72276 -0.68900 -0.64413 -0.59165 -0.55353 -0.52327 -0.51685 -0.50317 -0.47686 -0.43952 -0.43038 -0.40312 -0.38368 -0.38116 -0.36850 -0.36395 -0.34906 -0.34198 -0.33576 -0.31844 -0.30764 -0.29955 -0.28584 -0.28435 -0.27684 -0.26638 -0.22869 -0.22367 -0.19780 -0.05584 0.05515 0.05872 0.08615 0.09065 0.09977 0.10203 0.11298 0.12934 0.13958 0.14829 0.15134 0.15958 0.16450 0.17694 0.18229 0.18698 0.18931 0.19762 0.19954 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13243 0.85928 0.97052 0.83033 1.27511 1.05349 1.08402 0.43931 0.27462 0.32566 1.15913 0.83127 0.82760 0.72294 1.00820 1.06630 1.07176 0.25312 0.33689 0.35339 1.17427 0.81420 0.72576 0.60201 0.86834 0.88677 0.91895 0.04789 0.14086 0.19775 1.17427 0.81421 0.72646 0.59690 0.86963 0.88490 0.91859 0.04364 0.13770 0.19778 1.17427 0.81421 0.72695 0.60146 0.86100 0.88625 0.92446 0.04134 0.12863 0.22762 1.17426 0.81426 0.72632 0.58759 0.86594 0.88823 0.92096 0.05630 0.13602 0.19847 1.17423 0.81417 0.72654 0.63946 0.87406 0.89318 0.92770 0.07338 0.13913 0.21873 1.17422 0.81433 0.72671 0.66911 0.89992 0.90252 0.92047 0.18006 0.18727 0.22716 1.17448 0.81397 0.76379 0.49030 0.89624 0.84462 0.83357 0.01470 0.13169 0.12991 1.17437 0.81406 0.75668 0.50845 0.89678 0.86539 0.87315 0.09798 0.20079 0.20175 1.17451 0.81414 0.79565 0.17906 0.88892 0.82688 0.79653 0.13233 0.08937 0.08092 0.51895 0.28244 0.51937 0.28285 0.51882 0.28469 0.51875 0.28476 0.51850 0.27177 0.51772 0.26535 0.51959 0.27914 0.51958 0.27973 0.51494 0.27006 0.51857 0.27307 0.51567 0.27244 0.51560 0.27187 0.51628 0.26605 0.51525 0.20869 0.52135 0.25985 0.49274 0.18089 0.49655 0.19398 -1.0890 -2.8976 2.3455 3.8838 -67.6648 -71.2808 -65.7324 -10.7764 14.1297 -1.4892 0.5612 -3.0548 2.4936 -10.7764 14.1297 -1.4892 104.8231 -2.6301 -1.7966 7.0260 -47.3757 65.3114 23.8257 -3.8721 3.7160 -1.8416 -5091.4669 -270.3280 -221.8728 -108.9091 367.1725 6.4143 -5.1625 15.6907 -4.7181 -1008.0909 -890.3476 -74.2917 -13.9760 22.6338 -13.2507 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 0 0 138.1024 AuxInfo=1/0/N:8,6,4,3,5,7,9,10,11,2,1/CRV:7.3,8.3,9.3,11.1/rA:28O1NCCCCCCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s9;s1s2s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321677 0.000000 6.685823 7.371975 0.000000 7.673542 8.486112 1.545260 0.000000 5.185615 5.991938 1.544919 2.579273 0.000000 9.130215 9.857311 2.580721 1.545967 3.962528 0.000000 4.412674 4.989247 2.578629 3.964811 1.554799 5.159310 0.000000 10.202876 11.016661 3.959532 2.576107 5.155375 1.543924 6.503463 0.000000 2.906690 3.693845 3.919633 5.125010 2.546520 6.466256 1.507086 7.700838 0.000000 2.443577 2.435198 4.985394 6.189731 3.650518 7.518589 2.554175 8.749636 1.360461 0.000000 1.270560 1.392279 6.310911 7.409096 4.870695 8.813972 3.918425 9.965187 2.487353 1.496404 0.000000 6.967429 7.787923 1.110386 2.180796 2.179591 2.807218 2.808594 4.248463 4.186634 5.354859 6.666778 0.000000 7.064432 7.406939 1.110355 2.180118 2.181176 2.811579 2.798117 4.248632 4.221805 5.072849 6.498765 1.776464 0.000000 7.662750 8.329257 2.181525 1.110090 2.812650 2.179916 4.255188 2.800600 5.267369 6.175763 7.344558 3.097145 2.534513 0.000000 7.566663 8.664099 2.181455 1.110200 2.806518 2.179909 4.259162 2.804270 5.234336 6.404515 7.487674 2.539527 3.096648 1.775628 0.000000 5.021134 6.237596 2.181855 2.819219 1.109185 4.257068 2.187314 5.284385 2.750367 3.997544 4.984429 2.529736 3.097421 3.153021 2.590306 0.000000 5.153148 5.758174 2.184867 2.810606 1.108168 4.257222 2.185425 5.276748 2.808693 3.617073 4.759303 3.098106 2.546623 2.588040 3.125717 1.775449 0.000000 9.333410 10.168767 2.808031 2.178531 4.246788 1.109252 5.275563 2.182031 6.627866 7.765411 9.068232 2.577225 3.136528 3.093661 2.532276 4.439997 4.787005 0.000000 9.409343 9.882403 2.804635 2.178442 4.248509 1.109407 5.268636 2.181801 6.650988 7.574842 8.947882 3.123599 2.578226 2.535092 3.093688 4.788639 4.453363 1.774747 0.000000 4.878793 5.622435 2.765926 4.218031 2.171443 5.232336 1.111210 6.643902 2.144207 3.248886 4.511318 2.534738 3.072318 4.758314 4.429040 2.537568 3.087795 5.111719 5.395064 0.000000 4.941230 5.008471 2.830904 4.264770 2.192192 5.299205 1.107499 6.697542 2.161449 2.694411 4.185036 3.169467 2.595656 4.446625 4.802576 3.102841 2.530255 5.486774 5.173767 1.781972 0.000000 10.234276 10.933766 4.280607 2.841533 5.313267 2.198032 6.718963 1.106467 7.833447 8.776587 9.955612 4.811472 4.468346 2.612733 3.165462 5.508487 5.200760 3.108387 2.548908 7.031303 6.846598 0.000000 10.168391 11.198720 4.285425 2.844876 5.315478 2.198520 6.727519 1.106509 7.817368 8.946209 10.068578 4.475912 4.815924 3.164324 2.620337 5.210530 5.494797 2.547728 3.108573 6.817641 7.090131 1.785458 0.000000 11.208540 11.971090 4.778878 3.539633 6.095305 2.204325 7.356142 1.105590 8.628109 9.673221 10.935988 4.935912 4.936972 3.816950 3.821038 6.272118 6.267785 2.531150 2.528838 7.415844 7.478050 1.787237 1.787032 0.000000 2.539586 4.013282 4.315812 5.358110 2.889909 6.755352 2.239420 7.893622 1.101592 2.100318 2.643074 4.482142 4.849761 5.558864 5.235303 2.645297 3.228801 6.857951 7.105555 2.594271 3.136507 8.069638 7.855167 8.858229 0.000000 3.395481 2.622562 5.105825 6.361156 3.965288 7.583970 2.815535 8.858642 2.140266 1.099538 2.239590 5.538081 4.950927 6.284945 6.753214 4.562305 3.838057 7.879548 7.478734 3.557472 2.496362 8.838807 9.185734 9.727572 3.091639 0.000000 2.541812 1.019295 8.289456 9.358091 6.865474 10.764031 5.912590 11.884586 4.543052 3.370234 2.078829 8.696378 8.375617 9.183815 9.471100 7.015356 6.615247 11.076655 10.829631 6.511310 5.999896 11.785993 12.018810 12.861898 4.692104 3.640787 0.000000 3.245337 1.018121 7.384532 8.540768 6.115609 9.838748 5.058774 11.033756 3.972164 2.614922 2.119855 7.840628 7.266365 8.346158 8.845617 6.530914 5.834775 10.183010 9.749407 5.732805 4.852513 10.919710 11.314470 11.946874 4.525822 2.356442 1.758565 0.000000 4.2924172 0.2325867 0.2299662 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= 139 139 139 139 139 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25035 LenC2= 4387 LenP2D= 14611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.81D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 138 138 138 138 138 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -482.138024448034 -482.132500383356 0.005524064678 -482.358604104635 -0.226103721279 -482.274369890915 0.084234213720 -482.455056839654 -0.180686948739 -482.480768381692 -0.025711542038 -482.481207156140 -0.000438774448 -482.481384456731 -0.000177300591 -482.481406535244 -0.000022078513 -482.481162193213 0.000244342031 -482.481161497558 0.000000695654 -482.481162443729 -0.000000946171 -482.481162455599 -0.000000011870 -482.481162472622 -0.000000017023 -482.481162474212 -0.000000001591 -482.481162474299 -0.000000000087 -482.481162474316 -0.000000000017 -482.481162474 17 4.806108409532e+02 -2.260088233393e+03 7.286157677834e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108802. IVT= 82542 IEndB= 82542 NGot= 939524096 MDV= 884939535 LenX= 884939535 LenY= 884918358 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.28438686e-01 -1.14001872e+00 9.22809041e-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 27 28 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016617866 0.046044921 -0.034813750 0.016901690 -0.004350694 0.012288220 0.001933283 0.009511480 0.001846099 -0.000874435 -0.010417671 -0.002351032 -0.003617219 -0.005145656 -0.001418042 -0.000114763 0.005712700 0.000724263 0.008529493 0.003928800 0.000794235 -0.006590691 -0.001445193 0.000884523 -0.017781277 -0.009506090 -0.005932154 0.009711242 0.003358151 0.002614303 -0.018329493 -0.038643167 0.027643502 -0.001570708 -0.003777308 -0.006809689 0.000123759 -0.006511277 0.004566021 0.001452079 0.003796683 0.006659563 -0.000589835 0.006430091 -0.004542864 0.000276778 0.005924365 -0.004190785 0.001822311 0.002885635 0.005483146 -0.000009164 -0.004568930 -0.006767300 0.001402024 -0.006707925 0.004208322 -0.003772860 -0.002825436 -0.007960949 0.000489225 -0.004945084 0.004280741 0.000353352 0.003883811 0.006261476 -0.001037833 0.005966435 -0.004170900 -0.008154686 -0.001106104 0.000902813 0.004877674 0.007352305 -0.003301453 -0.002038275 -0.007242427 0.005380750 0.003607369 0.004418642 -0.002380056 -0.003616907 -0.002021058 0.000100999 0.046044921 0.010144465 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -482.489318893747 -482.489334526268 -0.000015632522 -482.489334516692 0.000000009577 -482.489334544923 -0.000000028231 -482.489334562975 -0.000000018053 -482.489334564050 -0.000000001074 -482.489334564062 -0.000000000013 -482.489334564073 -0.000000000011 -482.489334564 8 4.799146631126e+02 -2.240367355366e+03 7.191772016176e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108802. IVT= 82542 IEndB= 82542 NGot= 939524096 MDV= 884939535 LenX= 884939535 LenY= 884918358 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 -18.721431 -14.017336 -9.998748 -9.914520 -9.907557 -9.903428 -9.895361 -9.890727 -9.888851 -9.887492 -9.879497 -0.933188 -0.819860 -0.740433 -0.717107 -0.684774 -0.642125 -0.591240 -0.552477 -0.523111 -0.513822 -0.501884 -0.476580 -0.438101 -0.425477 -0.399991 -0.381247 -0.379174 -0.365664 -0.356419 -0.345951 -0.340215 -0.335510 -0.318727 -0.307270 -0.299503 -0.285033 -0.282919 -0.274717 -0.273049 -0.230073 -0.219686 -0.195660 -0.064741 0.044605 0.056406 0.083082 0.087672 0.097014 0.100880 0.110088 0.125571 0.134789 0.143275 0.148453 0.154034 0.159527 0.171221 0.172403 0.179431 0.180618 0.188889 0.192951 0.200448 0.207971 0.221672 0.230924 0.239996 0.244480 0.251733 0.271167 0.276290 0.279376 0.289794 0.292471 0.301563 0.306490 0.328143 0.331179 0.336127 0.346935 0.363132 0.375670 0.384462 0.405261 0.411008 0.413995 0.418208 0.431977 0.448176 0.458774 0.485664 0.495809 0.501521 0.515454 0.524340 0.535454 0.548281 0.597065 0.618454 0.686475 0.709229 0.756427 0.780318 0.812239 0.817022 0.841554 0.865187 0.878069 0.918357 0.922995 0.963287 0.973630 0.991141 1.005948 1.015743 1.022827 1.061427 1.075788 1.084208 1.100819 1.141901 1.156210 1.164930 1.186364 1.210677 1.233120 1.279769 1.317940 1.350787 1.395204 1.495128 1.688332 22.361017 22.487740 22.522573 22.578228 22.620927 22.654545 22.672574 22.681277 22.721095 31.453901 41.563212 29.117972 22.046112 15.959272 15.955683 15.954990 15.957168 15.958310 15.958157 15.958984 15.958274 15.957731 2.476110 2.141372 1.403173 1.408481 1.444964 1.458045 1.506137 1.588057 1.373101 1.193702 1.440941 1.238251 1.356829 0.886802 0.972056 1.241722 1.073916 1.186392 1.345207 1.431092 1.523884 1.291183 1.464547 1.135705 1.197485 1.078921 1.190001 1.018183 1.435773 1.358419 1.968824 2.345405 1.670250 1.941097 1.276518 0.995506 1.014747 0.966675 1.198938 1.095914 1.108488 1.244930 1.191565 0.951047 1.147433 1.222739 1.400650 1.124583 1.266371 0.977839 1.140590 1.215008 1.217561 1.603795 1.392164 1.331427 1.417428 1.436580 1.425563 1.364531 1.215354 1.328249 1.290446 1.308339 1.295974 1.079339 1.615368 1.358185 1.568141 1.700082 1.713973 1.575204 1.618468 1.673719 2.221676 1.896124 2.131249 2.097539 2.248637 2.334857 2.578215 1.929833 2.256979 2.339671 1.932631 2.008831 2.204059 2.647403 1.865754 2.028976 2.295783 2.280586 2.664562 2.761467 2.819580 3.031068 2.851543 3.040862 3.079440 3.051540 3.090328 3.072170 2.481527 3.093815 3.029785 2.758437 2.606621 2.506357 2.574050 2.650912 2.595501 2.545405 2.562732 2.584644 2.680690 2.798551 2.713563 3.196380 2.787016 2.891296 2.778804 5.106767 57.408071 57.410228 57.402110 57.411418 57.403649 57.389078 57.379140 57.371251 57.394009 80.074342 105.845669 4.799146631126D+02 PT832.100S 2017-07-15T04:22:34.000+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 27 28 O N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.244776 -0.630602 -0.376772 -0.364074 -0.386194 -0.368355 -0.480585 -0.701758 -0.093280 -0.389406 0.221679 0.198611 0.197773 0.196485 0.196490 0.209722 0.216930 0.201263 0.200691 0.215002 0.208362 0.211883 0.212536 0.217675 0.276059 0.218796 0.326370 0.309472 0.00000 -9.90343 -9.89536 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1.27977 1.31794 1.35079 1.39520 1.49513 1.68833 22.36102 22.48774 22.52257 22.57823 22.62093 22.65454 22.67257 22.68128 22.72110 31.45390 41.56321 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 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 -18.72143 -14.01734 -9.99875 -9.91452 -9.90756 -9.90343 -9.89536 -9.89073 -9.88885 -9.88749 -9.87950 -0.93319 -0.81986 -0.74043 -0.71711 -0.68477 -0.64212 -0.59124 -0.55248 -0.52311 -0.51382 -0.50188 -0.47658 -0.43810 -0.42548 -0.39999 -0.38125 -0.37917 -0.36566 -0.35642 -0.34595 -0.34021 -0.33551 -0.31873 -0.30727 -0.29950 -0.28503 -0.28292 -0.27472 -0.27305 -0.23007 -0.21969 -0.19566 -0.06474 0.04461 0.05641 0.08308 0.08767 0.09701 0.10088 0.11009 0.12557 0.13479 0.14328 0.14845 0.15403 0.15953 0.17122 0.17240 0.17943 0.18062 0.18889 0.19295 0.20045 0.20797 0.22167 0.23092 0.24000 0.24448 0.25173 0.27117 0.27629 0.27938 0.28979 0.29247 0.30156 0.30649 0.32814 0.33118 0.33613 0.34693 0.36313 0.37567 0.38446 0.40526 0.41101 0.41400 0.41821 0.43198 0.44818 0.45877 0.48566 0.49581 0.50152 0.51545 0.52434 0.53545 0.54828 0.59706 0.61845 0.68648 0.70923 0.75643 0.78032 0.81224 0.81702 0.84155 0.86519 0.87807 0.91836 0.92299 0.96329 0.97363 0.99114 1.00595 1.01574 1.02283 1.06143 1.07579 1.08421 1.10082 1.14190 1.15621 1.16493 1.18636 1.21068 1.23312 1.27977 1.31794 1.35079 1.39520 1.49513 1.68833 22.36102 22.48774 22.52257 22.57823 22.62093 22.65454 22.67257 22.68128 22.72110 31.45390 41.56321 0.58057 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10779 0.05698 0.00918 -0.01024 0.01337 -0.01431 0.01680 -0.02035 -0.00865 0.00635 0.02634 -0.00157 0.02297 0.01123 -0.01076 -0.00141 0.01011 0.02201 -0.01152 0.03033 -0.02825 -0.01600 0.02580 0.00715 -0.00761 -0.00111 -0.00015 0.00011 0.00159 -0.00013 0.00004 0.00075 -0.00012 0.00001 -0.01158 0.00034 0.00192 -0.00539 -0.00359 0.00051 -0.01576 0.00040 0.00374 0.00229 -0.01303 0.00468 0.02542 0.00440 -0.00209 0.00210 0.00175 0.00030 0.00797 -0.00412 0.03650 -0.01501 -0.02267 0.00079 0.01640 -0.00329 0.00209 0.00315 0.00356 -0.01017 0.00137 -0.00200 -0.01421 0.00072 0.00233 -0.01058 0.00835 -0.01383 0.00106 -0.00201 -0.00975 -0.00006 -0.00977 -0.00913 -0.00480 -0.01221 0.00053 0.00704 -0.00625 -0.00055 0.00852 -0.02066 0.00162 -0.02132 0.00294 -0.00046 -0.00002 -0.00174 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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 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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13252 0.85921 0.97306 0.85177 1.27908 1.03434 1.06418 0.46010 0.28766 0.33754 1.15915 0.83128 0.82635 0.73191 0.99646 1.06169 1.07627 0.24742 0.33325 0.36789 1.17431 0.81423 0.72428 0.61764 0.85812 0.88166 0.91225 0.04590 0.14520 0.18473 1.17432 0.81424 0.72492 0.61287 0.85827 0.87964 0.91210 0.04141 0.14092 0.19485 1.17432 0.81423 0.72553 0.61816 0.84917 0.87909 0.91928 0.04250 0.13122 0.22397 1.17431 0.81428 0.72467 0.60644 0.85350 0.88195 0.91337 0.05512 0.14076 0.19005 1.17427 0.81419 0.72460 0.65661 0.86493 0.88778 0.92148 0.07602 0.14168 0.20822 1.17426 0.81436 0.72495 0.68448 0.89059 0.89517 0.91329 0.18016 0.19058 0.22696 1.17452 0.81400 0.76446 0.49907 0.89445 0.84301 0.81731 0.00171 0.13029 0.13655 1.17440 0.81411 0.75533 0.51431 0.89117 0.86042 0.86163 0.08516 0.20009 0.21082 1.17460 0.81416 0.79538 0.21789 0.87385 0.81614 0.77981 0.12315 0.08951 0.08794 0.51325 0.29847 0.51366 0.29598 0.51333 0.29683 0.51324 0.29690 0.51337 0.28285 0.51333 0.27554 0.51411 0.29047 0.51411 0.29162 0.50816 0.28519 0.51357 0.27807 0.51088 0.27907 0.51081 0.27845 0.51133 0.27287 0.50869 0.22545 0.51463 0.27127 0.48863 0.17930 0.49444 0.19745 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 27 28 O N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.279450 -0.631669 -0.358324 -0.353530 -0.377471 -0.354454 -0.469768 -0.694804 -0.075350 -0.367454 0.227560 0.188277 0.190364 0.189837 0.189869 0.203776 0.211138 0.195428 0.194265 0.206655 0.208364 0.210049 0.210740 0.215807 0.265866 0.214098 0.332071 0.308112 0.00000 -4.07383643e-01 -1.17353941e+00 9.43289287e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0355 -2.9828 2.3976 3.9646 -65.4113 -71.6059 -67.0663 -11.3239 14.1354 -1.1666 2.6165 -3.5781 0.9615 -11.3239 14.1354 -1.1666 114.7251 -2.5696 -1.7938 5.6031 -47.1086 67.6051 19.5488 -3.8641 4.1967 -1.3304 -5211.7968 -281.7567 -203.6926 -114.2717 370.7418 9.6459 -3.7958 11.7098 -1.0337 -1059.1654 -955.2738 -74.1091 -10.5897 25.2768 -12.3416 0 -482.4893346 7.212E-9 1.151E-5 1.9453301,-2.6601952,0.7148651,-8.4190224,10.5093085,-0.8673416 C01 [X(C9H17N1O1)] -0.4073836 -1.1735394 0.9432893 @ 0.000000506 0.000035969 -0.000005799 0.000042835 0.000004159 0.000019519 -0.000004911 0.000011690 0.000000802 0.000003662 -0.000018234 -0.000002320 0.000018821 -0.000018119 0.000001566 -0.000002743 0.000004810 0.000000674 -0.000017079 0.000031979 -0.000001464 -0.000007314 -0.000013869 0.000003617 -0.000002189 0.000000564 0.000005622 0.000002119 0.000000985 -0.000010284 -0.000022583 -0.000021352 0.000004724 0.000001289 0.000003217 -0.000008357 0.000001269 -0.000011046 -0.000010345 0.000002234 -0.000007161 0.000008144 -0.000004168 0.000006312 0.000009016 -0.000001198 0.000007964 0.000002338 -0.000003670 0.000000085 0.000004739 0.000002568 -0.000002603 -0.000007092 0.000001536 -0.000013358 -0.000007545 0.000007582 0.000006260 -0.000013441 -0.000002214 -0.000002572 -0.000008600 0.000000864 -0.000016368 0.000008186 0.000000840 -0.000002446 0.000010904 0.000003726 -0.000011415 -0.000000145 0.000003811 0.000026573 0.000013624 0.000005468 -0.000000834 -0.000004825 -0.000012024 0.000005298 -0.000001900 -0.000019038 -0.000006486 -0.000011358 138.1024 AuxInfo=1/0/N:8,6,4,3,5,7,9,10,11,2,1/CRV:7.3,8.3,9.3,11.1/rA:28O1NCCCCCCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s9;s1s2s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000139861 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.1024 0 1 AuxInfo=1/0/N:8,6,4,3,5,7,9,10,11,2,1/CRV:7.3,8.3,9.3,11.1/rA:28O1NCCCCCCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s9;s1s2s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1951.inp" -scrdir="/scratch/" chk=000139861-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000139861 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 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000152 0.000052 0.082086 0.032200 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.776081e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 558.7861491283 144 332 144 43 43 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 28 28 28 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 0 0 138.1024 AuxInfo=1/0/N:8,6,4,3,5,7,9,10,11,2,1/CRV:7.3,8.3,9.3,11.1/rA:28O1NCCCCCCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s9;s1s2s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321677 0.000000 6.685823 7.371975 0.000000 7.673542 8.486112 1.545260 0.000000 5.185615 5.991938 1.544919 2.579273 0.000000 9.130215 9.857312 2.580721 1.545967 3.962529 0.000000 4.412673 4.989247 2.578630 3.964812 1.554799 5.159311 0.000000 10.202876 11.016660 3.959531 2.576106 5.155375 1.543924 6.503463 0.000000 2.906690 3.693845 3.919633 5.125010 2.546520 6.466257 1.507086 7.700838 0.000000 2.443577 2.435198 4.985393 6.189731 3.650518 7.518589 2.554175 8.749635 1.360460 0.000000 1.270560 1.392278 6.310911 7.409096 4.870695 8.813972 3.918425 9.965186 2.487353 1.496404 0.000000 6.967429 7.787923 1.110386 2.180796 2.179591 2.807218 2.808594 4.248462 4.186635 5.354859 6.666779 0.000000 7.064432 7.406939 1.110356 2.180118 2.181177 2.811580 2.798117 4.248632 4.221805 5.072848 6.498764 1.776464 0.000000 7.662751 8.329257 2.181525 1.110090 2.812650 2.179916 4.255189 2.800600 5.267369 6.175763 7.344559 3.097145 2.534514 0.000000 7.566663 8.664099 2.181455 1.110199 2.806519 2.179909 4.259162 2.804269 5.234336 6.404515 7.487675 2.539527 3.096649 1.775628 0.000000 5.021134 6.237596 2.181855 2.819219 1.109186 4.257068 2.187314 5.284384 2.750367 3.997544 4.984429 2.529736 3.097421 3.153021 2.590305 0.000000 5.153148 5.758174 2.184868 2.810606 1.108168 4.257222 2.185425 5.276748 2.808693 3.617072 4.759303 3.098107 2.546623 2.588041 3.125718 1.775450 0.000000 9.333410 10.168766 2.808030 2.178531 4.246788 1.109252 5.275563 2.182031 6.627866 7.765410 9.068232 2.577224 3.136528 3.093661 2.532276 4.439996 4.787005 0.000000 9.409343 9.882403 2.804635 2.178442 4.248510 1.109408 5.268636 2.181801 6.650989 7.574843 8.947882 3.123599 2.578226 2.535092 3.093689 4.788639 4.453364 1.774747 0.000000 4.878793 5.622435 2.765926 4.218031 2.171443 5.232336 1.111210 6.643902 2.144208 3.248886 4.511319 2.534738 3.072317 4.758314 4.429040 2.537568 3.087795 5.111719 5.395064 0.000000 4.941230 5.008471 2.830904 4.264770 2.192191 5.299205 1.107498 6.697541 2.161449 2.694411 4.185035 3.169468 2.595656 4.446624 4.802576 3.102841 2.530254 5.486773 5.173767 1.781972 0.000000 10.234276 10.933766 4.280607 2.841532 5.313266 2.198032 6.718963 1.106467 7.833447 8.776587 9.955611 4.811471 4.468346 2.612733 3.165461 5.508486 5.200760 3.108387 2.548908 7.031302 6.846598 0.000000 10.168391 11.198720 4.285426 2.844876 5.315479 2.198520 6.727519 1.106509 7.817368 8.946209 10.068579 4.475912 4.815925 3.164325 2.620337 5.210530 5.494798 2.547729 3.108574 6.817641 7.090131 1.785458 0.000000 11.208540 11.971090 4.778878 3.539633 6.095305 2.204325 7.356142 1.105590 8.628109 9.673221 10.935987 4.935912 4.936973 3.816949 3.821038 6.272118 6.267786 2.531151 2.528838 7.415844 7.478049 1.787237 1.787032 0.000000 2.539586 4.013282 4.315812 5.358110 2.889909 6.755353 2.239419 7.893622 1.101592 2.100318 2.643074 4.482143 4.849761 5.558865 5.235304 2.645297 3.228801 6.857951 7.105556 2.594272 3.136507 8.069638 7.855167 8.858229 0.000000 3.395481 2.622562 5.105825 6.361156 3.965288 7.583971 2.815535 8.858642 2.140266 1.099538 2.239590 5.538082 4.950927 6.284945 6.753215 4.562306 3.838057 7.879548 7.478735 3.557473 2.496362 8.838807 9.185735 9.727572 3.091639 0.000000 2.541812 1.019295 8.289456 9.358091 6.865474 10.764031 5.912590 11.884585 4.543051 3.370234 2.078829 8.696378 8.375617 9.183815 9.471100 7.015357 6.615247 11.076654 10.829631 6.511311 5.999896 11.785992 12.018810 12.861898 4.692104 3.640786 0.000000 3.245337 1.018121 7.384532 8.540768 6.115609 9.838749 5.058774 11.033755 3.972164 2.614922 2.119855 7.840628 7.266365 8.346158 8.845617 6.530914 5.834774 10.183010 9.749407 5.732805 4.852513 10.919709 11.314470 11.946874 4.525822 2.356441 1.758565 0.000000 C9H17NO 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 0 0 138.1024 AuxInfo=1/0/N:8,6,4,3,5,7,9,10,11,2,1/CRV:7.3,8.3,9.3,11.1/rA:28O1NCCCCCCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s9;s1s2s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 4.2924172 0.2325868 0.2299662 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25035 LenC2= 4387 LenP2D= 14611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.81D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 138 138 138 138 138 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -482.162195223558 -482.102548354938 0.059646868621 -482.343712494497 -0.241164139559 -482.303831540211 0.039880954285 -482.450277331868 -0.146445791657 -482.488317568393 -0.038040236525 -482.488810537785 -0.000492969391 -482.489191962485 -0.000381424700 -482.489212354183 -0.000020391698 -482.489346957361 -0.000134603177 -482.489345771664 0.000001185697 -482.489347167929 -0.000001396265 -482.489347198956 -0.000000031027 -482.489347206439 -0.000000007483 -482.489347209455 -0.000000003016 -482.489347209543 -0.000000000088 -482.489347209558 -0.000000000015 -482.489347210 17 4.799147396564e+02 -2.240367574731e+03 7.191773387369e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109046. IVT= 82786 IEndB= 82786 NGot= 939524096 MDV= 884939291 LenX= 884939291 LenY= 884918114 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= 10440 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56034467. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 4.99D-15 1.15D-09 XBig12= 1.89D+02 1.04D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.99D-15 1.15D-09 XBig12= 4.27D+01 2.10D+00. 84 vectors produced by pass 2 Test12= 4.99D-15 1.15D-09 XBig12= 7.60D-02 4.04D-02. 83 vectors produced by pass 3 Test12= 4.99D-15 1.15D-09 XBig12= 3.69D-05 8.85D-04. 36 vectors produced by pass 4 Test12= 4.99D-15 1.15D-09 XBig12= 1.36D-09 4.88D-06. 3 vectors produced by pass 5 Test12= 4.99D-15 1.15D-09 XBig12= 7.23D-14 2.70D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 374 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.608 -1.411 93.969 13.097 -7.792 85.281 213.701 -5.368 172.637 33.986 -30.455 151.440 (Enter /mnt/data/applications/G09/g09/l716.exe) PT802.400S 2017-07-15T04:26:11.000+02:00 -18.72143 -14.01733 -9.99875 -9.91451 -9.90754 -9.90343 -9.89536 -9.89073 -9.88885 -9.88749 -9.87950 -0.93319 -0.81986 -0.74043 -0.71711 -0.68477 -0.64212 -0.59124 -0.55248 -0.52311 -0.51382 -0.50188 -0.47658 -0.43810 -0.42547 -0.39999 -0.38125 -0.37918 -0.36566 -0.35642 -0.34595 -0.34021 -0.33551 -0.31873 -0.30727 -0.29950 -0.28503 -0.28292 -0.27472 -0.27305 -0.23007 -0.21968 -0.19566 -0.06474 0.04460 0.05640 0.08308 0.08767 0.09701 0.10088 0.11008 0.12557 0.13479 0.14327 0.14844 0.15402 0.15952 0.17121 0.17241 0.17942 0.18062 0.18890 0.19295 0.20045 0.20797 0.22166 0.23094 0.24000 0.24448 0.25173 0.27119 0.27630 0.27939 0.28983 0.29247 0.30156 0.30650 0.32815 0.33118 0.33613 0.34694 0.36314 0.37566 0.38448 0.40527 0.41101 0.41402 0.41823 0.43198 0.44815 0.45880 0.48566 0.49581 0.50152 0.51546 0.52435 0.53546 0.54828 0.59706 0.61846 0.68649 0.70922 0.75644 0.78032 0.81224 0.81703 0.84155 0.86519 0.87807 0.91836 0.92300 0.96329 0.97363 0.99114 1.00596 1.01575 1.02283 1.06144 1.07579 1.08421 1.10082 1.14190 1.15621 1.16494 1.18638 1.21069 1.23314 1.27978 1.31794 1.35080 1.39522 1.49512 1.68834 22.36102 22.48774 22.52258 22.57823 22.62093 22.65455 22.67258 22.68128 22.72110 31.45390 41.56321 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 27 28 O N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.279444 -0.631701 -0.358360 -0.353550 -0.377448 -0.354407 -0.469803 -0.694842 -0.075378 -0.367488 0.227599 0.188287 0.190377 0.189844 0.189880 0.203790 0.211130 0.195424 0.194261 0.206663 0.208388 0.210055 0.210746 0.215806 0.265868 0.214113 0.332070 0.308122 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.279444 0.008492 0.020304 0.026174 0.037472 0.035277 -0.054752 -0.058235 0.190490 -0.153376 0.227599 0.00000 -3.93123148e-01 -1.35199243e+00 6.71121074e-01 1.60608084e+02 -1.41067747e+00 9.39690873e+01 1.30974773e+01 -7.79228064e+00 8.52808389e+01 -12.1656 0.0003 0.0004 0.0008 6.3552 7.7260 26.3393 38.8240 48.1292 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 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|A|A|A|A|A|A 26.2521 38.5847 48.1147 70.9160 109.5935 123.1058 130.5778 151.6715 191.2931 228.6966 231.3787 271.8118 377.8768 405.2441 450.7629 473.0830 488.6180 566.8799 616.3121 698.0631 721.5724 735.6621 782.9376 845.6027 871.9208 889.4747 906.4631 972.0108 992.4039 1001.8239 1018.2223 1038.2808 1050.0396 1067.7955 1079.6444 1113.3073 1140.7427 1190.4673 1219.1292 1232.4202 1254.1980 1270.6538 1283.0097 1287.4566 1291.4747 1295.8841 1320.4347 1345.6345 1354.7432 1365.8109 1389.4133 1456.6908 1462.0903 1465.4349 1473.2065 1477.5120 1481.4784 1487.9744 1583.0405 1626.2948 1672.9996 2950.9961 2954.0664 2955.8348 2966.7153 2971.9369 2973.6712 2988.0169 3002.3128 3014.5754 3029.3853 3047.0531 3068.3246 3071.3646 3090.3944 3098.9282 3522.2002 3679.4899 3.5915 1.9179 4.4157 2.8529 1.8225 3.9529 2.1779 2.4958 3.3968 2.3322 1.3092 2.9562 3.3039 3.0476 2.7189 1.3654 2.1543 1.2403 3.8697 3.1224 1.0644 1.1195 1.2515 1.6589 2.0212 1.8223 1.7852 1.4085 1.2280 2.8554 2.5962 2.4116 1.6748 2.3000 2.2421 2.2471 1.9868 1.6467 1.3009 1.3628 1.3466 1.2359 1.2150 1.2267 1.1563 1.1529 1.4398 1.5281 1.6597 2.5581 1.2163 1.0925 1.0666 1.0785 1.0760 1.0428 1.0822 1.0884 2.1670 2.0006 6.2760 1.0590 1.0611 1.0588 1.0592 1.0369 1.0593 1.0973 1.0997 1.0991 1.1038 1.1042 1.1007 1.0993 1.0933 1.0885 1.0445 1.1044 0.0015 0.0017 0.0060 0.0085 0.0129 0.0353 0.0219 0.0338 0.0732 0.0719 0.0413 0.1287 0.2780 0.2949 0.3255 0.1801 0.3030 0.2348 0.8660 0.8964 0.3265 0.3570 0.4520 0.6989 0.9053 0.8494 0.8642 0.7841 0.7126 1.6885 1.5859 1.5318 1.0880 1.5451 1.5398 1.6410 1.5233 1.3750 1.1392 1.2195 1.2480 1.1757 1.1783 1.1980 1.1363 1.1407 1.4791 1.6302 1.7947 2.8116 1.3834 1.3658 1.3434 1.3646 1.3759 1.3412 1.3994 1.4197 3.1996 3.1176 10.3496 5.4336 5.4555 5.4504 5.4928 5.3958 5.5188 5.7721 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