Gaussian 09 GINC-KIMIK2064 CBGUSER 000222946 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.09389999999996 0 1 AuxInfo=1/0/N:13,11,6,12,9,10,8,5,7,4,3,2,1/CRV:1.3,4.3,9.3,10.1/rA:29OOOO1CCC3CCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s4s5;s1s3;s2;s3;s9;s10;s12;s5;s6;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1382.inp" -scrdir="/scratch/" chk=000222946.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 000222946 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R28 1 1 2 2 3 3 4 5 5 5 6 6 6 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 5 8 7 9 8 10 7 6 7 14 15 16 17 18 19 11 20 21 12 22 23 24 25 26 13 27 28 29 1.4391 1.4342 1.3717 1.4646 1.417 1.4572 1.2078 1.5172 1.5375 1.1182 1.1001 1.0972 1.0998 1.1065 1.1012 1.514 1.1046 1.1051 1.4969 1.1067 1.1053 1.0964 1.1007 1.0975 1.3301 1.0947 1.081 1.0801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 7 8 1 1 1 6 6 7 5 5 5 15 15 16 2 2 4 1 1 1 3 3 18 2 2 2 11 11 20 3 3 3 12 12 22 9 9 9 24 24 25 10 10 13 12 12 28 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 8 9 10 6 7 14 7 14 14 15 16 17 16 17 17 4 5 5 3 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 24 25 26 25 26 26 13 27 27 28 29 29 116.121 118.1877 115.1813 104.3901 108.4991 109.3659 112.8343 113.1115 108.4619 111.116 111.0937 111.242 106.877 107.7857 108.5535 122.3858 109.3255 128.2481 109.3489 112.3499 102.2609 103.7376 113.8111 115.493 109.7712 108.4805 100.7527 112.7118 113.3724 111.0004 104.3787 108.792 107.8868 112.8812 112.5626 110.0161 111.468 111.168 111.6369 107.3945 107.779 107.1723 123.1419 113.9681 122.8896 122.9661 124.1668 112.8671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 5 9 9 7 7 7 10 10 10 8 8 8 1 1 1 7 7 7 14 14 14 1 1 6 6 14 14 2 2 2 20 20 20 21 21 21 3 3 22 22 23 23 10 10 27 27 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 5 5 5 8 8 8 7 7 9 9 9 8 8 8 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 6 7 14 3 18 19 4 5 11 20 21 1 18 19 12 22 23 15 16 17 15 16 17 15 16 17 2 4 2 4 2 4 24 25 26 24 25 26 24 25 26 13 27 13 27 13 27 28 29 28 29 166.4523 -72.9964 45.1388 -61.5412 53.0733 177.5154 0.9194 -176.9411 78.2727 -45.2816 -161.9023 -65.5229 174.4281 48.1163 168.5744 47.8287 -71.4948 48.1213 -70.7298 168.2161 -69.4889 171.66 50.6058 166.9185 48.0674 -72.9868 -156.4313 25.8694 -41.2663 141.0344 84.8611 -92.8382 171.5151 -68.6987 50.9192 -67.4471 52.3391 171.957 59.7178 179.504 -60.8781 -178.2378 1.9954 -60.259 119.9742 65.0271 -114.7397 -179.7543 0.142 -0.008 179.8882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 174 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5568 LenP2D= 18374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.45D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00173 0.00222 0.00356 0.00570 0.00770 0.01181 0.01277 0.01499 0.01864 0.02092 0.03102 0.03330 0.04021 0.05085 0.05393 0.05602 0.05653 0.05742 0.05778 0.05825 0.05904 0.06556 0.07351 0.07992 0.08338 0.09740 0.11531 0.11630 0.12352 0.13764 0.13829 0.14179 0.14986 0.15648 0.15995 0.16009 0.16027 0.16031 0.16041 0.16084 0.16208 0.18920 0.20303 0.21799 0.22185 0.22536 0.23415 0.24959 0.25248 0.25553 0.27211 0.28198 0.30693 0.31354 0.31507 0.32180 0.32961 0.33121 0.33162 0.33210 0.33283 0.33325 0.33573 0.33640 0.33726 0.33839 0.33993 0.34077 0.34265 0.34736 0.35916 0.36176 0.36722 0.39065 0.40950 0.42108 0.44545 0.52605 0.59988 0.91866 RFO step: Lambda=-1.84143069D-08. 1 2 3 0.00189296 0.00000188 0.00000000 0.00000109 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 2.77127 2.76304 2.63742 2.83162 2.73953 2.80541 2.36307 2.90525 2.91402 2.09689 2.08507 2.08415 2.08241 2.08308 2.09195 2.89252 2.08655 2.08182 2.84468 2.09182 2.10504 2.08993 2.08417 2.08541 2.56175 2.07625 2.07018 2.07361 2.00336 2.03743 1.97826 1.86001 1.94316 1.91935 1.95059 1.92260 1.86881 1.92477 1.90718 1.92679 1.89047 1.90622 1.90796 2.16105 1.90693 2.21517 1.97294 1.94695 1.80573 1.83800 1.95307 1.95079 1.93015 1.89262 1.80685 1.94552 1.95813 1.92489 1.88031 1.92628 1.88960 1.94789 1.93197 1.88721 1.91381 1.93518 1.93625 1.88718 1.88900 1.90115 2.16951 2.01131 2.10221 2.12118 2.12458 2.03742 2.93479 -1.21726 0.85116 -1.12645 0.94099 3.04070 0.01210 -3.12080 1.51765 -0.62050 -2.66493 -1.17467 2.97876 0.85578 -2.95282 1.19966 -0.86277 1.04339 -1.03279 -3.13171 -1.08305 3.12396 1.02504 3.12491 1.04874 -1.05019 3.10935 -0.02320 -1.09601 2.05463 1.01085 -2.12170 3.05625 -1.14426 0.97065 -1.12000 0.96268 3.07759 1.04863 3.13131 -1.03696 -2.27531 0.88510 -0.15804 3.00237 1.94488 -1.17790 -3.10502 0.03401 0.01683 -3.12733 -0.00001 0.00002 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00004 0.00003 -0.00003 -0.00009 -0.00004 -0.00009 0.00005 -0.00005 -0.00005 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00005 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00011 -0.00003 0.00000 -0.00005 0.00016 0.00001 -0.00009 -0.00011 0.00006 0.00003 0.00001 0.00001 -0.00002 -0.00004 0.00008 -0.00003 0.00001 -0.00004 -0.00004 0.00006 -0.00003 0.00004 0.00010 0.00001 -0.00002 -0.00002 -0.00003 -0.00004 0.00004 0.00007 0.00006 -0.00010 0.00003 -0.00010 -0.00004 0.00002 -0.00005 0.00005 -0.00002 0.00004 -0.00006 0.00005 0.00001 0.00003 -0.00002 0.00000 -0.00033 -0.00016 -0.00030 0.00000 0.00005 0.00005 0.00025 0.00038 -0.00112 -0.00116 -0.00111 -0.00016 -0.00015 -0.00022 0.00178 0.00182 0.00187 -0.00097 -0.00096 -0.00100 -0.00104 -0.00103 -0.00107 -0.00104 -0.00103 -0.00107 0.00050 0.00063 0.00057 0.00070 0.00062 0.00074 -0.00035 -0.00030 -0.00027 -0.00028 -0.00023 -0.00020 -0.00037 -0.00032 -0.00029 -0.00017 -0.00034 -0.00012 -0.00029 -0.00029 -0.00046 -0.00028 -0.00002 -0.00010 0.00017 -0.00003 0.00003 -0.00004 0.00003 -0.00002 -0.00002 -0.00002 0.00005 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00004 0.00003 0.00006 0.00002 0.00002 0.00002 -0.00009 -0.00005 0.00008 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00005 0.00006 -0.00001 0.00001 0.00004 -0.00004 0.00002 -0.00003 0.00006 -0.00001 -0.00007 0.00001 -0.00003 0.00003 0.00001 -0.00005 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00005 0.00000 0.00004 -0.00004 -0.00012 0.00000 0.00000 -0.00004 -0.00005 0.00007 -0.00002 -0.00004 -0.00009 -0.00009 -0.00003 -0.00002 0.00003 0.00117 0.00119 0.00121 -0.00008 -0.00010 -0.00008 -0.00007 -0.00009 -0.00007 -0.00008 -0.00009 -0.00007 0.00003 -0.00006 0.00001 -0.00008 -0.00005 -0.00014 -0.00006 -0.00008 -0.00005 -0.00001 -0.00004 -0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00016 -0.00008 0.00010 -0.00007 0.00012 0.00035 -0.00007 0.00016 -0.00027 0.00001 0.00006 -0.00007 -0.00006 -0.00006 -0.00011 0.00003 0.00000 -0.00007 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00005 0.00002 0.00017 -0.00001 0.00002 -0.00003 0.00007 -0.00004 -0.00001 -0.00010 0.00008 0.00001 0.00001 0.00002 -0.00003 -0.00006 0.00002 0.00003 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00001 0.00016 0.00000 -0.00009 -0.00001 -0.00006 -0.00001 0.00005 0.00001 0.00008 -0.00009 0.00005 -0.00010 -0.00004 0.00002 -0.00003 0.00003 -0.00003 0.00006 -0.00004 0.00003 0.00001 -0.00002 -0.00002 0.00004 -0.00037 -0.00028 -0.00030 0.00000 0.00001 0.00001 0.00033 0.00036 -0.00116 -0.00125 -0.00120 -0.00019 -0.00017 -0.00019 0.00295 0.00301 0.00308 -0.00105 -0.00106 -0.00108 -0.00111 -0.00112 -0.00114 -0.00112 -0.00113 -0.00115 0.00053 0.00057 0.00058 0.00062 0.00057 0.00060 -0.00040 -0.00038 -0.00032 -0.00029 -0.00027 -0.00021 -0.00036 -0.00034 -0.00027 -0.00019 -0.00019 -0.00020 -0.00019 -0.00035 -0.00035 0.00007 -0.00009 0.00006 -0.00010 2.77128 2.76310 2.63734 2.83156 2.73947 2.80530 2.36310 2.90525 2.91396 2.09692 2.08507 2.08413 2.08241 2.08307 2.09194 2.89254 2.08656 2.08182 2.84469 2.09183 2.10504 2.08992 2.08414 2.08541 2.56176 2.07624 2.07016 2.07359 2.00332 2.03746 1.97843 1.86000 1.94318 1.91932 1.95066 1.92256 1.86880 1.92467 1.90727 1.92680 1.89048 1.90624 1.90793 2.16099 1.90696 2.21520 1.97294 1.94692 1.80573 1.83802 1.95306 1.95080 1.93031 1.89262 1.80676 1.94551 1.95807 1.92488 1.88036 1.92629 1.88969 1.94780 1.93202 1.88711 1.91377 1.93520 1.93622 1.88721 1.88897 1.90121 2.16947 2.01134 2.10222 2.12116 2.12456 2.03746 2.93442 -1.21754 0.85086 -1.12645 0.94100 3.04071 0.01243 -3.12043 1.51649 -0.62175 -2.66613 -1.17485 2.97859 0.85559 -2.94988 1.20268 -0.85969 1.04233 -1.03385 -3.13279 -1.08416 3.12284 1.02390 3.12379 1.04761 -1.05134 3.10988 -0.02264 -1.09543 2.05524 1.01142 -2.12110 3.05585 -1.14464 0.97034 -1.12029 0.96240 3.07739 1.04828 3.13097 -1.03723 -2.27550 0.88491 -0.15824 3.00218 1.94453 -1.17824 -3.10495 0.03392 0.01689 -3.12742 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000008 0.006880 0.001893 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.721535e-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 R28 1 1 2 2 3 3 4 5 5 5 6 6 6 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 5 8 7 9 8 10 7 6 7 14 15 16 17 18 19 11 20 21 12 22 23 24 25 26 13 27 28 29 1.4665 1.4621 1.3957 1.4984 1.4497 1.4846 1.2505 1.5374 1.542 1.1096 1.1034 1.1029 1.102 1.1023 1.107 1.5307 1.1042 1.1017 1.5053 1.1069 1.1139 1.1059 1.1029 1.1036 1.3556 1.0987 1.0955 1.0973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 7 8 1 1 1 6 6 7 5 5 5 15 15 16 2 2 4 1 1 1 3 3 18 2 2 2 11 11 20 3 3 3 12 12 22 9 9 9 24 24 25 10 10 13 12 12 28 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 8 9 10 6 7 14 7 14 14 15 16 17 16 17 17 4 5 5 3 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 24 25 26 25 26 26 13 27 27 28 29 29 114.7843 116.7363 113.346 106.5707 111.3349 109.9708 111.7606 110.1568 107.0752 110.2811 109.2736 110.3967 108.316 109.2185 109.3181 123.8189 109.2592 126.9198 113.0409 111.5519 103.4607 105.3098 111.9026 111.7723 110.5893 108.439 103.5248 111.4703 112.1928 110.2878 107.7339 110.3678 108.2663 111.6061 110.6936 108.1294 109.6535 110.8776 110.9391 108.1276 108.2318 108.9278 124.304 115.2393 120.4478 121.5345 121.7297 116.7356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 5 5 5 9 9 7 7 7 10 10 10 8 8 8 1 1 1 7 7 7 14 14 14 1 1 6 6 14 14 2 2 2 20 20 20 21 21 21 3 3 22 22 23 23 10 10 27 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 5 5 5 8 8 8 7 7 9 9 9 8 8 8 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 6 7 14 3 18 19 4 5 11 20 21 1 18 19 12 22 23 15 16 17 15 16 17 15 16 17 2 4 2 4 2 4 24 25 26 24 25 26 24 25 26 13 27 13 27 13 27 28 29 28 168.1513 -69.7437 48.7677 -64.5409 53.9148 174.2195 0.6933 -178.8084 86.955 -35.5521 -152.6893 -67.3035 170.6702 49.0325 -169.1844 68.7357 -49.4329 59.7817 -59.1745 -179.434 -62.054 178.9899 58.7303 179.0443 60.0882 -60.1714 178.1527 -1.3295 -62.7965 117.7213 57.9174 -121.5647 175.1103 -65.5613 55.6144 -64.171 55.1574 176.3331 60.0823 179.4107 -59.4136 -130.3658 50.7124 -9.0551 172.0231 111.4333 -67.4885 -177.9045 1.9487 0.9643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.09389999999996 AuxInfo=1/0/N:13,11,6,12,9,10,8,5,7,4,3,2,1/CRV:1.3,4.3,9.3,10.1/rA:29OOOO1CCC3CCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s4s5;s1s3;s2;s3;s9;s10;s12;s5;s6;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.573435 0.000000 2.326235 4.883326 0.000000 2.819649 2.261697 3.855739 0.000000 1.439066 2.375201 2.871970 2.474298 0.000000 2.336214 2.750903 4.088032 3.630065 1.517163 0.000000 2.416404 1.371724 3.722484 1.207820 1.537536 2.544855 0.000000 1.434220 4.358737 1.416952 2.977050 2.438292 3.672593 3.038304 0.000000 4.818539 1.464612 6.015525 2.724053 3.758902 4.172375 2.434073 5.422090 0.000000 2.898679 5.817502 1.457194 5.095429 3.553824 4.351619 4.762275 2.426565 7.096449 0.000000 5.475866 2.436663 6.115452 3.163048 4.399974 5.119993 3.111331 5.761823 1.513973 7.314998 0.000000 4.097039 6.400859 2.333991 5.951428 4.344548 5.098876 5.527203 3.647677 7.656353 1.496911 7.661112 0.000000 5.144801 7.459360 3.614213 7.196548 5.380699 5.876276 6.678383 4.847361 8.769158 2.487346 8.810813 1.330081 0.000000 2.094881 2.838387 2.458465 3.015071 1.118216 2.209984 2.168718 2.610482 4.168852 3.128559 4.469295 3.575423 4.627804 0.000000 2.498865 3.151479 4.636259 3.791620 2.171315 1.100113 2.888420 3.925456 4.418170 4.885136 5.573990 5.842749 6.612503 3.114628 0.000000 2.683402 3.755169 4.095275 4.547610 2.168859 1.097241 3.495756 3.940338 5.199200 3.987208 6.044397 4.625387 5.198506 2.495131 1.764954 0.000000 3.310461 2.378091 4.889793 3.927027 2.172664 1.099814 2.743483 4.561805 3.706395 5.233070 4.684512 5.787167 6.531838 2.652464 1.777357 1.783673 0.000000 2.118526 4.066947 1.994156 2.290363 2.705694 4.123468 2.722973 1.106469 4.893046 3.317274 5.065957 4.320479 5.605539 2.859452 4.389375 4.606497 4.847123 0.000000 1.985043 5.247229 2.116660 3.744106 3.301992 4.304766 3.914832 1.101188 6.281649 2.671717 6.719538 4.078177 5.149024 3.609209 4.337026 4.478624 5.294295 1.867007 0.000000 4.860219 2.095426 6.222491 2.519290 4.070867 4.535816 2.615669 5.409004 1.104582 7.357525 2.191702 8.089172 9.252905 4.669088 4.545764 5.618252 4.252488 4.809095 6.136296 0.000000 5.503053 1.992547 6.840283 3.731442 4.348348 4.405917 3.242291 6.280521 1.105088 7.803790 2.200175 8.316758 9.344727 4.769644 4.613928 5.394767 3.708254 5.861680 7.127098 1.821051 0.000000 2.494247 5.489011 2.094593 5.056824 3.133189 3.586381 4.534733 2.603473 6.862936 1.106739 7.285837 2.180350 2.863429 2.904138 4.058953 3.072692 4.521535 3.623813 2.815150 7.133151 7.458205 0.000000 3.459723 6.675975 2.081904 5.687498 4.397623 5.187036 5.518590 2.766276 7.910939 1.105250 8.150016 2.175299 2.887043 4.121362 5.558632 4.830604 6.145703 3.665852 2.580957 8.058490 8.666765 1.812134 0.000000 6.510942 3.396153 7.155104 4.044190 5.469839 6.129397 4.125788 6.767105 2.170074 8.386782 1.096404 8.719983 9.874040 5.565682 6.515277 7.077270 5.631972 6.006255 7.691982 2.601045 2.562390 8.375377 9.201120 0.000000 5.138402 2.778171 5.515948 2.660483 4.258810 5.262943 2.944643 5.166267 2.169563 6.823788 1.100652 7.200687 8.421122 4.271601 5.718230 6.160146 5.045479 4.339093 6.105766 2.505891 3.112301 6.934785 7.579187 1.770609 0.000000 5.644746 2.644857 6.068909 3.740626 4.421124 5.075988 3.422315 5.951863 2.172987 7.170169 1.097476 7.317191 8.387530 4.257983 5.711861 5.874308 4.539419 5.362463 6.985681 3.104343 2.572563 7.146223 8.091032 1.772396 1.768946 0.000000 4.322128 6.122551 2.340259 5.665505 4.342513 5.289329 5.306244 3.744989 7.261386 2.184133 7.067353 1.094694 2.132787 3.417227 6.125689 4.982987 5.848097 4.154706 4.375766 7.749881 7.962574 2.947119 2.914331 8.087686 6.561724 6.668638 0.000000 6.072833 8.071454 4.450359 7.934738 6.149989 6.633696 7.391666 5.761627 9.338945 3.486645 9.258272 2.121920 1.081031 5.285620 7.451292 5.947681 7.173143 6.425748 6.140873 9.905862 9.882169 3.887113 3.900942 10.293249 8.891884 8.731256 2.512788 0.000000 5.361738 7.954155 4.135896 7.699797 5.753524 6.059038 7.151798 5.188980 9.324348 2.778451 9.511150 2.132948 1.080132 5.156933 6.675387 5.265542 6.789518 6.080372 5.309019 9.756928 9.861430 2.891618 2.942752 10.593103 9.153847 9.135299 3.113418 1.800778 0.000000 1.4398724 0.3249752 0.3243062 -9.97736 -9.96366 -9.95800 -9.94293 -9.90386 -9.89211 -9.88851 -9.88417 -1.03307 -0.98465 -0.95034 -0.92230 -0.73065 -0.71763 -0.69157 -0.63668 -0.61080 -0.58680 -0.55398 -0.51058 -0.49973 -0.47416 -0.46747 -0.44271 -0.42948 -0.42220 -0.41133 -0.39980 -0.39887 -0.39773 -0.37064 -0.35932 -0.34997 -0.34498 -0.33683 -0.33393 -0.32207 -0.31043 -0.29978 -0.29653 -0.26358 -0.25511 -0.24369 -0.23534 -0.21609 -0.21359 -0.04038 -0.02555 0.05613 0.06273 0.07888 0.09881 0.10425 0.10440 0.11369 0.12141 0.13163 0.13331 0.13701 0.14980 0.15706 0.16097 0.17051 0.17561 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12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13234 0.85939 0.94278 0.89507 1.22179 1.15276 1.06590 0.39260 0.37398 0.22766 1.13234 0.85932 0.94722 0.88406 1.02322 1.22047 1.20049 0.19011 0.43675 0.37109 1.13233 0.85941 0.94249 0.89236 1.05141 1.14923 1.24024 0.22292 0.36970 0.41467 1.13244 0.85923 0.97213 0.83674 1.26608 1.05563 1.09485 0.41445 0.36994 0.21364 1.17438 0.81400 0.74374 0.57033 0.85070 0.89334 0.83128 0.09143 0.09384 0.00448 1.17419 0.81429 0.72673 0.69198 0.94000 0.90114 0.89127 0.22027 0.18394 0.17767 1.17459 0.81390 0.81193 0.21778 0.86914 0.75007 0.84873 0.05227 0.14818 0.06871 1.17448 0.81406 0.77152 0.55640 0.84116 0.88757 0.81622 0.10773 0.18781 0.07941 1.17442 0.81420 0.75290 0.59259 0.72172 0.89619 0.97010 0.08420 0.07565 0.18002 1.17437 0.81419 0.75024 0.62139 0.79703 0.90541 0.91030 0.06842 0.10288 0.15610 1.17419 0.81439 0.72790 0.66912 0.93383 0.86247 0.94000 0.22725 0.10633 0.22681 1.17447 0.81412 0.76750 0.43803 0.87732 0.90669 0.80711 0.08871 0.08727 0.13906 1.17438 0.81431 0.75294 0.56020 0.88165 0.93633 0.82666 0.16235 0.24010 0.22298 0.50520 0.24485 0.50876 0.25596 0.51245 0.26251 0.50713 0.25247 0.51075 0.23552 0.51964 0.28080 0.51122 0.25941 0.51529 0.26449 0.51081 0.25590 0.51460 0.26513 0.51064 0.26566 0.50893 0.23490 0.51058 0.25992 0.51115 0.23533 0.51929 0.25502 0.52020 0.25882 -0.6967 0.3506 -1.6433 1.8190 -66.2374 -77.5906 -80.9042 -6.3753 1.7983 -1.4803 8.6734 -2.6799 -5.9935 -6.3753 1.7983 -1.4803 -40.0146 -17.4529 6.6845 -4.7717 -6.0865 -16.7854 7.9351 -15.1764 -2.0291 -6.3966 -3431.1112 -602.7281 -542.1901 49.1921 -49.9854 158.2598 -4.0318 25.9488 -9.9478 -672.9062 -717.2531 -185.4073 -30.0624 -6.9985 43.8946 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 0 172.09389999999996 AuxInfo=1/0/N:13,11,6,12,9,10,8,5,7,4,3,2,1/CRV:1.3,4.3,9.3,10.1/rA:29OOOO1CCC3CCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s4s5;s1s3;s2;s3;s9;s10;s12;s5;s6;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.691946 0.000000 2.428723 4.766583 0.000000 2.850493 2.335441 4.133083 0.000000 1.466495 2.396973 3.002934 2.501642 0.000000 2.408356 2.944750 4.270337 3.544551 1.537389 0.000000 2.484743 1.395661 3.819141 1.250484 1.542034 2.549357 0.000000 1.462138 4.310791 1.449699 3.114883 2.467019 3.755268 3.078469 0.000000 4.945084 1.498430 5.910312 2.781949 3.801787 4.346135 2.464721 5.385033 0.000000 3.011050 5.825571 1.484559 5.354185 3.747181 4.629293 4.915606 2.451789 7.112164 0.000000 5.560650 2.490249 5.921962 3.374906 4.526081 5.400275 3.243009 5.621725 1.530654 7.250315 0.000000 4.412247 6.719913 2.414822 6.495677 4.901040 5.789438 5.997287 3.730224 7.957436 1.505339 7.881478 0.000000 5.274114 7.332360 3.565290 7.454109 5.566537 6.203945 6.784393 4.858696 8.634151 2.530600 8.602358 1.355622 0.000000 2.119773 2.607102 2.618703 3.177106 1.109628 2.184156 2.148019 2.658688 4.025318 3.352716 4.469371 4.240917 4.800977 0.000000 2.655027 3.365563 4.893485 3.524332 2.181048 1.103373 2.817916 4.086409 4.571534 5.266005 5.782409 6.559221 7.061907 3.100371 0.000000 2.634520 3.928591 4.246159 4.465463 2.167776 1.102883 3.497514 3.944315 5.378052 4.240449 6.339282 5.351190 5.602916 2.510590 1.788468 0.000000 3.379364 2.627686 4.981201 3.925251 2.181463 1.101965 2.792473 4.610345 3.957956 5.409027 5.081774 6.411949 6.704155 2.527671 1.797839 1.798548 0.000000 2.130040 3.951756 2.039757 2.473463 2.715750 4.165464 2.736972 1.102316 4.781248 3.357480 4.849607 4.433281 5.603499 2.918407 4.452183 4.595263 4.878565 0.000000 2.029009 5.282119 2.127066 3.807139 3.351760 4.432037 3.969775 1.107014 6.310284 2.661618 6.588476 3.996603 5.179564 3.674435 4.575341 4.505334 5.398843 1.829160 0.000000 4.983824 2.123927 6.203048 2.453266 4.059536 4.581385 2.579676 5.438541 1.104154 7.430309 2.190721 8.411662 9.193940 4.528694 4.553361 5.666446 4.358298 4.774586 6.233232 0.000000 5.694271 2.056949 6.749656 3.763593 4.423926 4.651658 3.279732 6.287055 1.101653 7.856343 2.197821 8.665840 9.218360 4.605012 4.876715 5.660830 4.025010 5.777503 7.227788 1.810064 0.000000 2.780769 5.571936 2.138489 5.376197 3.364608 3.917960 4.751855 2.796656 6.970696 1.106941 7.304686 2.172215 2.683839 3.012846 4.592995 3.343744 4.689305 3.789320 3.091556 7.319460 7.601872 0.000000 3.275407 6.525363 2.116941 5.705026 4.342349 5.174502 5.456473 2.618905 7.772921 1.113941 7.957008 2.166105 3.206902 4.180854 5.624417 4.771696 6.078736 3.577790 2.340711 7.957328 8.571926 1.798209 0.000000 6.581423 3.444765 6.967717 4.183557 5.576069 6.381140 4.217767 6.622621 2.169031 8.324095 1.105941 8.938793 9.671277 5.568808 6.678504 7.357085 6.010852 5.785545 7.545662 2.555224 2.538116 8.402507 9.005065 0.000000 5.147787 2.799843 5.301361 2.920348 4.353442 5.472956 3.069737 4.966719 2.182316 6.713960 1.102895 7.352853 8.204962 4.314425 5.833941 6.372138 5.371416 4.075421 5.877260 2.515283 3.111154 6.912695 7.339262 1.788432 0.000000 5.790240 2.721971 5.866429 4.053068 4.649379 5.498631 3.640902 5.827430 2.183586 7.118330 1.103551 7.573835 8.164978 4.338566 6.064302 6.329051 5.078380 5.159735 6.869582 3.107563 2.552230 7.150578 7.939421 1.790140 1.795494 0.000000 4.959316 7.128552 2.663269 6.732453 5.486588 6.555648 6.382250 3.991892 8.237262 2.209900 7.978547 1.098703 2.134105 4.827222 7.297186 6.240133 7.172403 4.499387 4.204069 8.669313 9.018725 3.121515 2.624010 8.985064 7.343426 7.682674 0.000000 6.313492 8.164607 4.441166 8.358513 6.547600 7.214626 7.694670 5.804544 9.409564 3.528486 9.251997 2.142716 1.095490 5.710853 8.107484 6.628146 7.645618 6.465084 6.126103 10.024292 9.978176 3.776082 4.133431 10.291149 8.853174 8.732649 2.485435 0.000000 5.179437 7.221985 3.937553 7.522458 5.384223 5.755344 6.735458 5.070816 8.606829 2.798580 8.745221 2.146256 1.097306 4.664780 6.617954 5.016795 6.218662 5.910837 5.412971 9.178699 9.098051 2.494049 3.490955 9.834861 8.455934 8.304504 3.119864 1.867018 0.000000 1.2421696 0.3223725 0.3083965 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= 161 161 161 161 161 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5549 LenP2D= 18192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.39D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -652.281746315060 -652.292839522276 -0.011093207215 -652.473624783308 -0.180785261033 -652.428160053832 0.045464729476 -652.560301872951 -0.132141819119 -652.571306613083 -0.011004740132 -652.571607234965 -0.000300621881 -652.571633256899 -0.000026021934 -652.571826092839 -0.000192835940 -652.571824541868 0.000001550971 -652.571826547065 -0.000002005197 -652.571826560996 -0.000000013931 -652.571826585345 -0.000000024349 -652.571826590573 -0.000000005228 -652.571826590730 -0.000000000157 -652.571826590735 -0.000000000004 -652.571826591 16 6.502710485509e+02 -3.203063365944e+03 1.062283875377e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 402653184 MDV= 315387695 LenX= 315387695 LenY= 315361010 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.74121365e-01 1.37931968e-01 -6.46526208e-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 29 8 8 8 8 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 -0.000424132 -0.021738128 0.004496353 0.004119225 -0.004122175 -0.019521231 0.005417673 0.018313822 0.006523120 -0.008012506 0.005312222 0.068236364 -0.003285440 0.002197828 0.001288989 -0.004279247 -0.001048838 -0.014962862 0.012434617 -0.003151738 -0.056549940 -0.005013692 0.004772931 0.005483678 -0.008156558 -0.004004180 -0.005192547 -0.004886145 -0.000634029 0.002926945 0.001194151 0.009100041 0.005956795 -0.010191362 -0.000508766 0.007711273 0.019293103 0.004618111 -0.014944390 -0.005278426 -0.002746303 -0.001628917 -0.001419396 -0.000352886 0.004014739 0.004748390 0.000628401 -0.000726914 0.000285390 0.001162744 -0.001108093 0.001560378 -0.007423317 0.003400365 0.001388552 0.000991683 0.006925467 -0.002317263 0.001675277 0.000241805 -0.004861661 0.002985602 0.004880696 0.003432301 -0.002156276 -0.000873397 0.004228006 -0.003875943 -0.000595504 -0.005948157 0.001199708 0.000397931 0.000349832 -0.001267984 0.002092035 0.000628681 0.000487430 -0.005349283 0.000884880 0.002042688 -0.000618160 0.002185443 0.010816927 -0.003459873 0.001923362 -0.013274853 0.000954556 0.068236364 0.011505729 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -652.587967376550 -652.587990539763 -0.000023163214 -652.587990236901 0.000000302863 -652.587990677624 -0.000000440723 -652.587990692325 -0.000000014701 -652.587990701016 -0.000000008691 -652.587990701863 -0.000000000847 -652.587990701886 -0.000000000023 -652.587990701882 0.000000000004 -652.587990702 9 6.495024173417e+02 -3.165450218179e+03 1.043982968604e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 402653184 MDV= 315387695 LenX= 315387695 LenY= 315361010 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 -18.807413 -18.770343 -18.769479 -18.765069 -10.028756 -9.982265 -9.967090 -9.959499 -9.947799 -9.910662 -9.900703 -9.896480 -9.893082 -1.009951 -0.965301 -0.933344 -0.912143 -0.724951 -0.714396 -0.690425 -0.632604 -0.608429 -0.585262 -0.555476 -0.507963 -0.497577 -0.465535 -0.458064 -0.442920 -0.427746 -0.419986 -0.411691 -0.403219 -0.392234 -0.386752 -0.369677 -0.352090 -0.349581 -0.340707 -0.339027 -0.333495 -0.323893 -0.316720 -0.298799 -0.296044 -0.260790 -0.257003 -0.240365 -0.237239 -0.220854 -0.218809 -0.049906 -0.036182 0.041621 0.067805 0.072667 0.091688 0.100210 0.102158 0.111571 0.116260 0.122771 0.131152 0.133765 0.145677 0.147854 0.150549 0.155824 0.167265 0.169909 0.173887 0.178298 0.182575 0.189870 0.193042 0.200613 0.214483 0.230441 0.239726 0.255223 0.256066 0.264043 0.269598 0.277677 0.283713 0.288913 0.291695 0.297744 0.300080 0.314696 0.323088 0.339421 0.344688 0.353629 0.374291 0.380451 0.384474 0.400851 0.408146 0.425858 0.447416 0.451180 0.479964 0.496356 0.520078 0.537435 0.557604 0.565722 0.597323 0.651210 0.679844 0.709319 0.745296 0.774712 0.798139 0.812026 0.839058 0.850226 0.866753 0.868235 0.881114 0.894701 0.924017 0.943475 0.954584 0.987769 1.001344 1.002710 1.022892 1.057032 1.068529 1.078225 1.087360 1.093741 1.112246 1.129137 1.144949 1.166378 1.200263 1.212700 1.223379 1.249694 1.315443 1.333204 1.386213 1.663818 1.682018 1.719652 1.765112 22.373635 22.388122 22.479981 22.489797 22.572946 22.593741 22.609867 22.631481 22.676776 41.499720 41.512296 41.533462 41.551358 29.115811 29.117393 29.117732 29.116975 15.956625 15.959762 15.958588 15.959753 15.958938 15.956641 15.957149 15.956875 15.955992 2.475397 2.397068 2.801251 2.664242 1.558255 1.595679 1.573764 1.678659 1.567468 1.658998 1.620019 1.346369 1.653548 1.516846 1.327048 1.186292 1.396565 1.625826 1.307542 1.360041 1.817995 1.232441 1.321691 1.333509 1.268960 1.292110 1.375200 1.583927 1.433169 1.376634 1.740693 1.885233 2.292534 2.173445 1.608040 2.171960 2.242194 2.202359 2.272728 1.406653 2.315442 1.646133 1.871059 1.499250 1.145769 1.334173 1.380006 1.612015 1.168152 1.478296 1.445597 1.396677 1.574379 1.567976 1.069300 1.186945 1.231627 1.317076 1.424138 1.393167 1.389229 1.283196 1.684426 1.415099 1.144624 1.427931 1.749338 1.351705 1.443130 1.460052 1.614829 1.762655 1.557959 1.510300 1.466894 1.719311 1.602971 1.713466 1.720427 1.964540 1.768982 2.078899 1.550969 1.711742 1.842375 1.854994 2.372102 1.995938 1.698742 2.704529 1.936155 1.957571 2.480603 2.040849 2.753771 2.411904 2.328027 2.648318 2.612830 2.586565 2.680982 2.705237 2.738456 2.813788 2.933485 2.876821 2.758204 2.867902 2.861469 2.825682 2.873381 3.007634 2.915495 2.914985 2.803639 2.830020 2.694637 2.629982 2.543618 2.610825 2.622355 2.692074 2.795136 2.639248 2.714881 2.796679 2.751922 2.924213 2.827228 2.941326 2.829693 2.937898 5.024096 5.210634 5.260277 5.150546 57.400946 57.404552 57.399398 57.393525 57.392776 57.405157 57.380579 57.382115 57.395145 105.850357 105.846304 105.847325 105.842020 6.495024173417D+02 PT2747.500S Mon Dec 4 03:15:36 2017 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 29 O O O O 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 -0.264275 -0.265065 -0.274746 -0.215130 -0.067516 -0.721482 0.244696 -0.236355 -0.261990 -0.300324 -0.682302 -0.100275 -0.571901 0.249945 0.235283 0.225046 0.240400 0.253730 0.199563 0.229371 0.220223 0.233284 0.220270 0.223701 0.256167 0.229502 0.253517 0.225683 0.220980 0.00000 -9.98226 -9.96709 -9.95950 -9.94780 -9.91066 -9.90070 -9.89648 -9.89308 -1.00995 -0.96530 -0.93334 -0.91214 -0.72495 -0.71440 -0.69042 -0.63260 -0.60843 -0.58526 -0.55548 -0.50796 -0.49758 -0.46553 -0.45806 -0.44292 -0.42775 -0.41999 -0.41169 -0.40322 -0.39223 -0.38675 -0.36968 -0.35209 -0.34958 -0.34071 -0.33903 -0.33349 -0.32389 -0.31672 -0.29880 -0.29604 -0.26079 -0.25700 -0.24037 -0.23724 -0.22085 -0.21881 -0.04991 -0.03618 0.04162 0.06780 0.07267 0.09169 0.10021 0.10216 0.11157 0.11626 0.12277 0.13115 0.13376 0.14568 0.14785 0.15055 0.15582 0.16726 0.16991 0.17389 0.17830 0.18258 0.18987 0.19304 0.20061 0.21448 0.23044 0.23973 0.25522 0.25607 0.26404 0.26960 0.27768 0.28371 0.28891 0.29169 0.29774 0.30008 0.31470 0.32309 0.33942 0.34469 0.35363 0.37429 0.38045 0.38447 0.40085 0.40815 0.42586 0.44742 0.45118 0.47996 0.49636 0.52008 0.53744 0.55760 0.56572 0.59732 0.65121 0.67984 0.70932 0.74530 0.77471 0.79814 0.81203 0.83906 0.85023 0.86675 0.86823 0.88111 0.89470 0.92402 0.94347 0.95458 0.98777 1.00134 1.00271 1.02289 1.05703 1.06853 1.07822 1.08736 1.09374 1.11225 1.12914 1.14495 1.16638 1.20026 1.21270 1.22338 1.24969 1.31544 1.33320 1.38621 1.66382 1.68202 1.71965 1.76511 22.37363 22.38812 22.47998 22.48980 22.57295 22.59374 22.60987 22.63148 22.67678 41.49972 41.51230 41.53346 41.55136 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 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 -18.80741 -18.77034 -18.76948 -18.76507 -10.02876 -9.98226 -9.96709 -9.95950 -9.94780 -9.91066 -9.90070 -9.89648 -9.89308 -1.00995 -0.96530 -0.93334 -0.91214 -0.72495 -0.71440 -0.69042 -0.63260 -0.60843 -0.58526 -0.55548 -0.50796 -0.49758 -0.46553 -0.45806 -0.44292 -0.42775 -0.41999 -0.41169 -0.40322 -0.39223 -0.38675 -0.36968 -0.35209 -0.34958 -0.34071 -0.33903 -0.33349 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13242 0.85933 0.94778 0.91002 1.19077 1.13490 1.08197 0.38041 0.37165 0.25628 1.13241 0.85928 0.95027 0.90076 1.05264 1.18068 1.17947 0.24896 0.39712 0.37256 1.13243 0.85933 0.94846 0.90641 1.01800 1.13392 1.25176 0.22109 0.38238 0.41456 1.13254 0.85915 0.97653 0.85733 1.22287 1.09093 1.06222 0.40651 0.39562 0.23274 1.17441 0.81401 0.74251 0.57561 0.82997 0.91029 0.81890 0.08075 0.09459 0.01558 1.17422 0.81429 0.72718 0.69761 0.93770 0.88713 0.89210 0.22445 0.16502 0.18348 1.17469 0.81391 0.81103 0.25339 0.85224 0.74268 0.82893 0.07573 0.14884 0.06004 1.17454 0.81407 0.76970 0.56975 0.86185 0.84217 0.81524 0.12723 0.16078 0.09280 1.17445 0.81420 0.75132 0.60661 0.72375 0.88335 0.96452 0.09272 0.07598 0.17456 1.17442 0.81418 0.74855 0.63980 0.76261 0.88835 0.94151 0.05132 0.10401 0.18592 1.17423 0.81441 0.72802 0.67383 0.92710 0.86076 0.93079 0.21559 0.11388 0.22112 1.17449 0.81416 0.76659 0.43742 0.81135 0.84872 0.91278 0.11867 0.09814 0.06817 1.17447 0.81431 0.75810 0.57343 0.83823 0.86741 0.89846 0.23430 0.26344 0.13645 0.50822 0.24575 0.50802 0.25893 0.50885 0.25982 0.50701 0.25949 0.51428 0.24171 0.51607 0.27973 0.51022 0.25367 0.51601 0.26022 0.51351 0.26711 0.51111 0.29207 0.50686 0.27570 0.50846 0.24352 0.50845 0.26219 0.51304 0.25353 0.51269 0.26665 0.51249 0.26985 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 29 O O O O 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 -0.265520 -0.274149 -0.268339 -0.236430 -0.056630 -0.703200 0.238539 -0.228142 -0.261450 -0.310675 -0.659719 -0.050474 -0.558595 0.246031 0.233048 0.231329 0.233501 0.244011 0.204201 0.236112 0.223774 0.219385 0.196825 0.217442 0.248016 0.229366 0.233425 0.220662 0.217656 0.00000 -1.04877669e-01 3.08877406e-01 -6.67445898e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2666 0.7851 -1.6965 1.8882 -65.2448 -79.0722 -78.4645 -5.5753 3.9201 2.0194 9.0157 -4.8117 -4.2040 -5.5753 3.9201 2.0194 -33.9973 -13.8957 7.8826 -7.9786 20.0050 -13.9152 17.7541 -10.7702 -0.5653 -4.3100 -3522.4089 -757.9368 -517.6061 89.5959 -15.9004 100.1071 -3.1175 -6.1929 -9.0677 -687.3514 -701.5827 -210.7497 -14.1136 -1.3811 20.8700 0 -652.5879907 4.433E-9 1.287E-5 6.7029432,-3.577381,-3.1255622,-4.1451318,2.914484,1.5013551 C01 [X(C9H16O4)] -0.1048777 0.3088774 -0.6674459 @ -0.000013451 -0.000020413 -0.000027377 0.000005703 -0.000039326 0.000028088 -0.000002375 -0.000030982 -0.000018682 -0.000012125 0.000000050 -0.000010762 -0.000020619 0.000030121 0.000035161 -0.000000816 -0.000009235 -0.000004101 0.000021089 0.000006428 -0.000025973 0.000020077 0.000021740 0.000021957 0.000002130 0.000010511 0.000010691 0.000013893 0.000024326 0.000010864 0.000006532 0.000004762 0.000015489 -0.000003881 0.000000681 0.000005481 0.000005367 -0.000003810 -0.000028875 0.000008813 -0.000003227 -0.000008077 0.000006121 0.000003275 0.000000018 -0.000010250 0.000007240 -0.000009934 -0.000004331 0.000004433 -0.000003108 -0.000000135 -0.000003539 0.000003674 -0.000000035 0.000003491 -0.000005834 0.000004328 -0.000001805 0.000003211 0.000006646 0.000005619 -0.000000930 -0.000003500 0.000001144 -0.000005924 -0.000005764 -0.000007717 -0.000010035 0.000000885 -0.000002142 0.000003099 -0.000008585 -0.000003220 0.000000514 -0.000006103 -0.000003844 0.000007616 0.000000424 -0.000001769 -0.000006778 -0.000008783 -0.000002281 0.000009282 -0.000001255 0.000009489 0.000011245 172.09389999999996 AuxInfo=1/0/N:13,11,6,12,9,10,8,5,7,4,3,2,1/CRV:1.3,4.3,9.3,10.1/rA:29OOOO1CCC3CCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s4s5;s1s3;s2;s3;s9;s10;s12;s5;s6;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000222946 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.09389999999996 0 1 AuxInfo=1/0/N:13,11,6,12,9,10,8,5,7,4,3,2,1/CRV:1.3,4.3,9.3,10.1/rA:29OOOO1CCC3CCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s4s5;s1s3;s2;s3;s9;s10;s12;s5;s6;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2378.inp" -scrdir="/scratch/" chk=000222946-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 000222946 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000140 0.000038 0.097379 0.032169 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.966129e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 819.3768355885 162 376 162 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 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 0 172.09389999999996 AuxInfo=1/0/N:13,11,6,12,9,10,8,5,7,4,3,2,1/CRV:1.3,4.3,9.3,10.1/rA:29OOOO1CCC3CCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s4s5;s1s3;s2;s3;s9;s10;s12;s5;s6;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.691945 0.000000 2.428722 4.766583 0.000000 2.850493 2.335441 4.133083 0.000000 1.466496 2.396973 3.002933 2.501642 0.000000 2.408356 2.944749 4.270337 3.544552 1.537390 0.000000 2.484742 1.395661 3.819140 1.250484 1.542033 2.549356 0.000000 1.462138 4.310791 1.449698 3.114883 2.467020 3.755268 3.078468 0.000000 4.945084 1.498429 5.910311 2.781948 3.801786 4.346135 2.464721 5.385032 0.000000 3.011050 5.825571 1.484559 5.354185 3.747181 4.629294 4.915606 2.451789 7.112164 0.000000 5.560650 2.490249 5.921962 3.374906 4.526080 5.400275 3.243009 5.621725 1.530654 7.250315 0.000000 4.412248 6.719913 2.414823 6.495678 4.901040 5.789439 5.997287 3.730225 7.957436 1.505339 7.881478 0.000000 5.274115 7.332360 3.565291 7.454109 5.566537 6.203945 6.784393 4.858696 8.634151 2.530600 8.602358 1.355622 0.000000 2.119773 2.607102 2.618703 3.177106 1.109628 2.184156 2.148019 2.658688 4.025318 3.352716 4.469371 4.240917 4.800977 0.000000 2.655028 3.365562 4.893484 3.524332 2.181048 1.103372 2.817915 4.086408 4.571533 5.266005 5.782409 6.559222 7.061907 3.100371 0.000000 2.634521 3.928590 4.246159 4.465463 2.167776 1.102883 3.497514 3.944315 5.378051 4.240450 6.339281 5.351191 5.602917 2.510590 1.788467 0.000000 3.379364 2.627686 4.981201 3.925251 2.181463 1.101965 2.792474 4.610346 3.957956 5.409028 5.081774 6.411950 6.704156 2.527672 1.797839 1.798548 0.000000 2.130040 3.951756 2.039755 2.473463 2.715750 4.165464 2.736972 1.102316 4.781247 3.357480 4.849607 4.433281 5.603499 2.918406 4.452183 4.595262 4.878566 0.000000 2.029009 5.282119 2.127065 3.807139 3.351760 4.432037 3.969774 1.107013 6.310284 2.661618 6.588476 3.996603 5.179565 3.674435 4.575341 4.505335 5.398843 1.829160 0.000000 4.983825 2.123928 6.203048 2.453266 4.059536 4.581385 2.579677 5.438541 1.104154 7.430310 2.190721 8.411663 9.193940 4.528695 4.553362 5.666446 4.358298 4.774587 6.233232 0.000000 5.694271 2.056949 6.749656 3.763593 4.423925 4.651658 3.279732 6.287054 1.101654 7.856343 2.197821 8.665841 9.218360 4.605012 4.876714 5.660829 4.025010 5.777503 7.227788 1.810064 0.000000 2.780769 5.571936 2.138489 5.376198 3.364609 3.917961 4.751855 2.796657 6.970696 1.106942 7.304686 2.172215 2.683839 3.012846 4.592995 3.343744 4.689306 3.789320 3.091556 7.319461 7.601872 0.000000 3.275406 6.525363 2.116941 5.705026 4.342349 5.174502 5.456472 2.618905 7.772920 1.113941 7.957008 2.166106 3.206902 4.180854 5.624417 4.771696 6.078737 3.577790 2.340711 7.957329 8.571926 1.798209 0.000000 6.581422 3.444765 6.967716 4.183557 5.576068 6.381140 4.217767 6.622621 2.169031 8.324095 1.105941 8.938794 9.671278 5.568808 6.678504 7.357085 6.010852 5.785545 7.545661 2.555223 2.538115 8.402508 9.005065 0.000000 5.147787 2.799843 5.301360 2.920347 4.353442 5.472956 3.069737 4.966720 2.182315 6.713961 1.102895 7.352854 8.204963 4.314425 5.833940 6.372138 5.371417 4.075421 5.877260 2.515283 3.111154 6.912696 7.339263 1.788431 0.000000 5.790240 2.721972 5.866429 4.053068 4.649378 5.498632 3.640903 5.827431 2.183587 7.118330 1.103551 7.573835 8.164979 4.338566 6.064302 6.329051 5.078380 5.159735 6.869582 3.107563 2.552230 7.150579 7.939421 1.790140 1.795494 0.000000 4.959317 7.128552 2.663270 6.732453 5.486588 6.555649 6.382250 3.991893 8.237262 2.209900 7.978547 1.098704 2.134105 4.827222 7.297186 6.240133 7.172404 4.499387 4.204069 8.669314 9.018725 3.121515 2.624011 8.985064 7.343426 7.682674 0.000000 6.313492 8.164607 4.441167 8.358514 6.547601 7.214626 7.694669 5.804544 9.409564 3.528486 9.251997 2.142715 1.095490 5.710853 8.107484 6.628146 7.645619 6.465084 6.126103 10.024292 9.978176 3.776082 4.133432 10.291149 8.853175 8.732650 2.485435 0.000000 5.179437 7.221984 3.937553 7.522458 5.384222 5.755344 6.735457 5.070815 8.606829 2.798579 8.745220 2.146256 1.097306 4.664780 6.617954 5.016795 6.218663 5.910836 5.412970 9.178699 9.098051 2.494048 3.490955 9.834861 8.455934 8.304504 3.119864 1.867018 0.000000 C9H16O4 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 0 172.09389999999996 AuxInfo=1/0/N:13,11,6,12,9,10,8,5,7,4,3,2,1/CRV:1.3,4.3,9.3,10.1/rA:29OOOO1CCC3CCCCC3C3HHHHHHHHHHHHHHHH/rB:;;;s1;s5;s2s4s5;s1s3;s2;s3;s9;s10;s12;s5;s6;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2421696 0.3223725 0.3083965 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= 6105 NPrTT= 30702 LenC2= 5549 LenP2D= 18192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.39D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -652.306970416443 -652.272391999993 0.034578416450 -652.463934348508 -0.191542348515 -652.442755530289 0.021178818219 -652.558893008382 -0.116137478094 -652.587416561443 -0.028523553061 -652.587913765043 -0.000497203599 -652.587982621496 -0.000068856453 -652.587988734948 -0.000006113452 -652.587973136678 0.000015598270 -652.587972538861 0.000000597817 -652.587973388774 -0.000000849913 -652.587973398587 -0.000000009813 -652.587973412129 -0.000000013542 -652.587973412594 -0.000000000465 -652.587973412706 -0.000000000112 -652.587973412698 0.000000000008 -652.587973413 17 6.495025138287e+02 -3.165450343428e+03 1.043983020598e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 402653184 MDV= 315387423 LenX= 315387423 LenY= 315360738 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= 13203 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89340046. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.29D-15 1.11D-09 XBig12= 1.48D+02 4.38D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.29D-15 1.11D-09 XBig12= 7.79D+01 3.05D+00. 87 vectors produced by pass 2 Test12= 6.29D-15 1.11D-09 XBig12= 8.63D-02 2.50D-02. 87 vectors produced by pass 3 Test12= 6.29D-15 1.11D-09 XBig12= 2.42D-05 4.81D-04. 43 vectors produced by pass 4 Test12= 6.29D-15 1.11D-09 XBig12= 1.55D-09 3.58D-06. 3 vectors produced by pass 5 Test12= 6.29D-15 1.11D-09 XBig12= 6.73D-14 2.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 394 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.531 0.050 95.632 -8.156 0.161 110.060 172.804 0.411 144.821 -19.905 5.344 212.362 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1062.400S Mon Dec 4 03:20:10 2017 -18.80741 -18.77034 -18.76949 -18.76507 -10.02875 -9.98227 -9.96708 -9.95950 -9.94780 -9.91065 -9.90070 -9.89648 -9.89308 -1.00995 -0.96530 -0.93334 -0.91214 -0.72495 -0.71439 -0.69042 -0.63260 -0.60843 -0.58526 -0.55548 -0.50796 -0.49758 -0.46553 -0.45806 -0.44292 -0.42774 -0.41998 -0.41169 -0.40322 -0.39223 -0.38675 -0.36968 -0.35209 -0.34958 -0.34071 -0.33902 -0.33349 -0.32389 -0.31672 -0.29880 -0.29604 -0.26079 -0.25700 -0.24036 -0.23724 -0.22086 -0.21881 -0.04990 -0.03618 0.04163 0.06781 0.07266 0.09170 0.10021 0.10216 0.11157 0.11627 0.12277 0.13116 0.13378 0.14568 0.14785 0.15055 0.15583 0.16727 0.16992 0.17389 0.17830 0.18257 0.18988 0.19304 0.20062 0.21448 0.23044 0.23972 0.25525 0.25607 0.26405 0.26960 0.27769 0.28373 0.28890 0.29170 0.29774 0.30007 0.31470 0.32307 0.33941 0.34468 0.35362 0.37429 0.38046 0.38448 0.40084 0.40814 0.42588 0.44745 0.45120 0.48001 0.49641 0.52008 0.53750 0.55759 0.56573 0.59733 0.65121 0.67983 0.70933 0.74528 0.77475 0.79815 0.81209 0.83907 0.85023 0.86677 0.86824 0.88112 0.89472 0.92403 0.94348 0.95459 0.98778 1.00135 1.00270 1.02290 1.05703 1.06853 1.07823 1.08735 1.09375 1.11225 1.12914 1.14496 1.16638 1.20027 1.21270 1.22339 1.24970 1.31546 1.33320 1.38621 1.66385 1.68202 1.71967 1.76511 22.37364 22.38813 22.47999 22.48980 22.57295 22.59374 22.60987 22.63148 22.67678 41.49972 41.51229 41.53346 41.55136 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 29 O O O O 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 -0.265509 -0.274209 -0.268334 -0.236514 -0.056639 -0.703120 0.238716 -0.228195 -0.261492 -0.310686 -0.659723 -0.050448 -0.558620 0.246009 0.233033 0.231308 0.233468 0.244007 0.204252 0.236126 0.223779 0.219392 0.196815 0.217454 0.248002 0.229372 0.233433 0.220657 0.217666 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O C C C C C C C C C -0.265509 -0.274209 -0.268334 -0.236514 0.189370 -0.005311 0.238716 0.220063 0.198412 0.105521 0.035106 0.182986 -0.120297 0.00000 1.36833685e-01 2.47316698e-01 6.87023818e-01 1.30531378e+02 5.01278783e-02 9.56321743e+01 -8.15613840e+00 1.61490729e-01 1.10059883e+02 -15.7463 -6.6608 0.0005 0.0009 0.0009 7.1267 16.8348 25.7726 30.7944 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 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|A|A|A 16.5122 25.6836 30.7659 57.1009 69.7082 82.7636 98.3698 124.6502 164.1637 191.7131 202.5279 226.2467 254.6643 285.1249 328.4327 335.2987 383.4298 416.1984 450.7329 467.6403 583.6695 604.8973 630.4541 704.2920 770.7121 799.1295 818.3670 858.3820 865.6399 929.4902 942.4667 955.9506 973.9900 1007.6381 1009.7380 1022.2065 1040.3462 1078.4709 1094.4782 1096.4880 1126.8932 1148.1123 1154.6192 1158.5101 1206.5811 1240.7655 1278.0184 1282.1623 1291.7816 1314.5848 1341.3789 1354.6182 1364.2766 1383.5560 1392.1198 1431.0885 1456.9028 1457.6030 1462.0547 1463.4216 1474.0524 1478.1271 1484.1196 1640.9188 1664.4742 2927.0769 2986.0060 2993.3054 2996.3094 3004.8254 3021.4317 3029.4726 3088.7801 3089.4918 3093.0048 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