Gaussian 09 GINC-KIMIK2032 CBGUSER 000287572 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 151.5267 0 1 AuxInfo=1/0/N:10,6,7,9,5,8,4,1,3,2/E:(2,3)/CRV:6.3,9.1/rA:23ClOO1CCCCC3CCHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s2s3s4;s2;s9;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7463.inp" -scrdir="/scratch/" chk=000287572.chk nprocshared=4 mem=7GB #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 000287572 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 9 9 9 10 10 10 5 8 9 8 5 6 7 8 11 12 13 14 15 16 17 18 10 19 20 21 22 23 1.7903 1.3731 1.4645 1.2065 1.5374 1.5339 1.5297 1.5423 1.104 1.1087 1.0962 1.0987 1.0976 1.0991 1.0947 1.1 1.5141 1.1047 1.104 1.095 1.1001 1.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 5 6 6 7 1 1 1 4 4 11 4 4 4 13 13 14 4 4 4 16 16 17 2 2 3 2 2 2 10 10 19 9 9 9 21 21 22 2 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 9 9 9 9 9 9 10 10 10 10 10 10 9 6 7 8 7 8 8 4 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 3 4 4 10 19 20 19 20 20 21 22 23 22 23 23 118.1534 109.655 111.095 109.5027 111.1392 107.2904 108.0587 109.1168 108.0443 107.0492 111.8582 111.4866 109.1114 111.4406 111.3039 111.929 106.9052 107.7037 107.305 111.9602 111.7286 111.2589 107.5515 106.3299 107.737 122.3642 109.2623 128.3319 109.1988 100.8109 108.654 113.3553 112.9297 111.1072 111.8094 111.3012 111.0243 107.7834 108.051 106.6495 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 8 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 6 6 7 7 2 2 2 19 19 19 20 20 20 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 8 8 9 9 9 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 10 10 10 10 10 10 10 10 10 3 4 10 19 20 1 11 12 1 11 12 1 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 2 3 2 3 2 3 21 22 23 21 22 23 21 22 23 6.7181 -175.4467 77.9541 -162.4514 -45.6171 169.4697 -71.0406 51.4406 -67.2841 52.2056 174.6868 51.9979 171.4876 -66.0312 60.5861 179.8258 -60.0967 -62.6341 56.6057 176.6831 179.4326 -61.3277 58.7497 54.9301 -65.7817 173.7577 177.3205 56.6087 -63.8519 -65.2125 174.0758 53.6152 34.466 -147.8651 -84.4786 93.1903 155.6029 -26.7282 165.3135 -74.0817 44.5592 53.801 174.4058 -66.9533 -73.6856 46.9192 165.5601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 138 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 23 23 23 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= 4095 NPrTT= 19949 LenC2= 3945 LenP2D= 13490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.04D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00313 0.00351 0.00424 0.00628 0.00838 0.02100 0.04067 0.04638 0.05015 0.05200 0.05291 0.05476 0.05544 0.05648 0.05662 0.05705 0.05727 0.05831 0.05991 0.06550 0.11667 0.13410 0.13788 0.15176 0.15457 0.15855 0.15981 0.16000 0.16000 0.16002 0.16017 0.16041 0.16228 0.16336 0.16462 0.21115 0.22355 0.24189 0.25074 0.26168 0.27647 0.28695 0.29547 0.29810 0.31002 0.31723 0.33028 0.33172 0.33259 0.33388 0.33647 0.33669 0.33824 0.33840 0.33951 0.34091 0.34258 0.34290 0.35539 0.38454 0.50776 0.91750 RFO step: Lambda=-1.02540525D-07. 1 2 0.00073553 0.00000032 0.00000025 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.58456 2.63820 2.82949 2.36306 2.91434 2.95519 2.91767 2.91771 2.08062 2.07581 2.08914 2.08683 2.08525 2.08318 2.08913 2.08373 2.89313 2.08203 2.08691 2.08992 2.08332 2.08502 2.03606 1.86217 1.95532 1.92465 1.92487 1.88297 1.91206 1.95881 1.83169 1.82769 1.93863 1.95280 1.94810 1.92054 1.91831 1.94474 1.88309 1.90278 1.89309 1.93805 1.91842 1.92756 1.89748 1.88183 1.89957 2.15201 1.93304 2.19743 1.92886 1.80721 1.89271 1.95939 1.94508 1.92492 1.91269 1.93372 1.93670 1.89033 1.89221 1.89708 0.08473 -3.09486 1.46008 -2.72145 -0.67677 3.09507 -1.14365 1.04627 -1.07997 0.96449 -3.12878 1.05460 3.09906 -0.99421 1.08447 -3.12732 -1.02827 -1.04303 1.02836 3.12741 -3.13077 -1.05938 1.03967 1.06143 -1.03887 -3.13506 3.13285 1.03256 -1.06363 -1.08030 3.10259 1.00640 0.83488 -2.34592 -1.19264 1.90975 2.99472 -0.18608 3.06233 -1.13591 0.97318 1.05431 3.13926 -1.03483 -1.11497 0.96998 3.07907 -0.00012 0.00007 -0.00004 0.00001 0.00002 0.00001 0.00001 -0.00008 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00005 -0.00001 0.00002 -0.00002 0.00000 -0.00003 -0.00003 0.00004 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00012 0.00001 -0.00004 0.00002 -0.00003 -0.00008 0.00002 0.00003 0.00003 0.00001 0.00002 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00002 -0.00013 0.00000 -0.00004 0.00007 0.00006 -0.00008 -0.00001 -0.00003 0.00006 -0.00001 -0.00005 0.00001 0.00001 0.00004 -0.00003 0.00002 0.00001 -0.00003 0.00000 -0.00003 -0.00002 0.00003 -0.00001 0.00003 0.00000 0.00003 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00003 -0.00004 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00004 -0.00001 -0.00001 -0.00004 0.00007 0.00010 0.00009 0.00013 0.00016 0.00015 0.00013 0.00016 0.00015 0.00001 0.00002 0.00001 0.00002 0.00003 0.00002 0.00004 0.00005 0.00004 -0.00007 -0.00003 -0.00004 -0.00006 -0.00002 -0.00002 -0.00012 -0.00008 -0.00009 0.00016 0.00011 0.00017 0.00012 0.00015 0.00010 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00005 0.00002 0.00005 -0.00056 0.00018 -0.00012 -0.00002 0.00007 -0.00004 0.00005 -0.00024 -0.00007 -0.00001 -0.00005 -0.00001 -0.00001 -0.00006 -0.00005 -0.00012 -0.00004 0.00005 -0.00005 0.00000 -0.00007 -0.00008 0.00018 0.00017 0.00022 -0.00009 -0.00002 -0.00019 -0.00010 0.00015 0.00035 0.00007 -0.00019 -0.00014 -0.00020 0.00006 0.00028 0.00005 -0.00014 -0.00018 -0.00008 0.00001 -0.00007 -0.00009 0.00001 0.00014 0.00000 -0.00004 0.00000 0.00003 -0.00008 -0.00001 0.00001 0.00004 0.00001 0.00002 -0.00019 0.00000 0.00016 -0.00005 0.00002 0.00006 -0.00050 -0.00063 -0.00053 -0.00053 -0.00050 -0.00015 0.00026 -0.00025 0.00006 0.00048 -0.00004 0.00002 0.00044 -0.00007 0.00051 0.00054 0.00065 0.00014 0.00018 0.00029 0.00040 0.00043 0.00054 -0.00005 -0.00003 0.00007 0.00028 0.00031 0.00041 -0.00003 0.00000 0.00010 0.00022 0.00008 0.00017 0.00003 0.00037 0.00023 0.00116 0.00097 0.00116 0.00120 0.00102 0.00120 0.00113 0.00095 0.00113 -0.00068 0.00020 -0.00016 0.00000 0.00005 -0.00012 0.00007 -0.00021 -0.00004 0.00000 -0.00004 0.00000 0.00001 -0.00005 -0.00003 -0.00011 -0.00004 0.00005 -0.00003 0.00000 -0.00005 -0.00006 0.00005 0.00016 0.00019 -0.00002 0.00004 -0.00027 -0.00011 0.00012 0.00042 0.00006 -0.00024 -0.00012 -0.00019 0.00010 0.00025 0.00007 -0.00014 -0.00021 -0.00008 -0.00001 -0.00010 -0.00006 0.00001 0.00017 0.00000 -0.00001 -0.00002 0.00002 -0.00006 -0.00002 0.00003 0.00004 0.00002 -0.00001 -0.00024 0.00002 0.00017 -0.00006 0.00003 0.00007 -0.00049 -0.00067 -0.00054 -0.00053 -0.00054 -0.00008 0.00037 -0.00015 0.00019 0.00063 0.00011 0.00016 0.00060 0.00008 0.00051 0.00056 0.00066 0.00016 0.00021 0.00031 0.00044 0.00048 0.00059 -0.00013 -0.00006 0.00004 0.00022 0.00029 0.00039 -0.00015 -0.00008 0.00001 0.00037 0.00019 0.00034 0.00015 0.00052 0.00033 0.00117 0.00096 0.00117 0.00121 0.00100 0.00121 0.00118 0.00097 0.00118 3.58388 2.63840 2.82933 2.36307 2.91439 2.95507 2.91774 2.91750 2.08059 2.07581 2.08910 2.08683 2.08526 2.08313 2.08909 2.08362 2.89309 2.08208 2.08687 2.08991 2.08327 2.08496 2.03611 1.86233 1.95551 1.92463 1.92491 1.88270 1.91195 1.95893 1.83211 1.82775 1.93840 1.95268 1.94792 1.92064 1.91856 1.94481 1.88295 1.90258 1.89300 1.93803 1.91832 1.92750 1.89749 1.88200 1.89957 2.15200 1.93302 2.19746 1.92880 1.80719 1.89274 1.95943 1.94510 1.92491 1.91246 1.93375 1.93687 1.89027 1.89225 1.89715 0.08424 -3.09553 1.45955 -2.72199 -0.67731 3.09499 -1.14328 1.04612 -1.07979 0.96512 -3.12867 1.05475 3.09966 -0.99413 1.08498 -3.12677 -1.02761 -1.04286 1.02857 3.12773 -3.13033 -1.05890 1.04026 1.06130 -1.03893 -3.13502 3.13307 1.03284 -1.06324 -1.08045 3.10251 1.00642 0.83525 -2.34574 -1.19230 1.90990 2.99524 -0.18575 3.06350 -1.13495 0.97435 1.05552 3.14026 -1.03362 -1.11379 0.97095 3.08025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000020 0.002428 0.000736 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.608096e-07 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 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 9 9 9 10 10 10 5 8 9 8 5 6 7 8 11 12 13 14 15 16 17 18 10 19 20 21 22 23 1.8969 1.3961 1.4973 1.2505 1.5422 1.5638 1.544 1.544 1.101 1.0985 1.1055 1.1043 1.1035 1.1024 1.1055 1.1027 1.531 1.1018 1.1043 1.1059 1.1024 1.1033 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 5 5 5 6 6 7 1 1 1 4 4 11 4 4 4 13 13 14 4 4 4 16 16 17 2 2 3 2 2 2 10 10 19 9 9 9 21 21 22 2 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 9 9 9 9 9 9 10 10 10 10 10 10 9 6 7 8 7 8 8 4 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 3 4 4 10 19 20 19 20 20 21 22 23 22 23 23 116.6576 106.6944 112.0318 110.2744 110.2867 107.886 109.5531 112.2316 104.9482 104.719 111.0755 111.8874 111.618 110.0389 109.9113 111.4254 107.8931 109.0215 108.466 111.0418 109.9173 110.4413 108.7177 107.8207 108.8373 123.3013 110.7551 125.9037 110.5155 103.5452 108.4443 112.2648 111.4451 110.2897 109.5892 110.7942 110.9649 108.3081 108.4158 108.6947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 8 8 8 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 6 6 7 7 2 2 2 19 19 19 20 20 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 8 8 9 9 9 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 10 10 10 10 10 10 10 10 3 4 10 19 20 1 11 12 1 11 12 1 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 2 3 2 3 2 3 21 22 23 21 22 23 21 22 4.8546 -177.3223 83.6566 -155.9279 -38.7759 177.3347 -65.5261 59.9469 -61.8779 55.2613 -179.2657 60.424 177.5632 -56.9639 62.1355 -179.1825 -58.9158 -59.7611 58.9209 179.1877 -179.3799 -60.6979 59.5688 60.8152 -59.5227 -179.6254 179.499 59.1611 -60.9416 -61.8967 177.7654 57.6627 47.8349 -134.4114 -68.3331 109.4206 171.5848 -10.6615 175.4583 -65.0827 55.7591 60.4076 179.8666 -59.2915 -63.8833 55.5757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 151.5267 AuxInfo=1/0/N:10,6,7,9,5,8,4,1,3,2/E:(2,3)/CRV:6.3,9.1/rA:23ClOO1CCCCC3CCHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s2s3s4;s2;s9;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.979585 0.000000 3.832536 2.261523 0.000000 2.715004 2.379314 2.478408 0.000000 1.790256 2.641111 3.630444 1.537372 0.000000 4.088998 3.076987 3.276903 1.533879 2.510507 0.000000 3.191439 3.650636 2.862906 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-0.45994 -0.00585 -0.29472 0.12450 0.49071 -0.10281 0.12084 -0.06178 -0.00394 0.04838 -0.08619 0.11085 -0.32755 -0.22913 -0.41266 0.09326 0.12807 0.73863 -0.55531 0.49298 0.65854 0.44356 0.15985 -0.00273 -0.59667 -0.93126 -0.13622 0.57588 1.22166 -1.12506 0.86206 -0.19382 -1.17161 0.06412 0.08667 0.70802 0.11309 -0.16107 0.07917 -0.22114 0.11327 0.03158 -0.08316 0.16694 -0.06351 -0.00267 -0.12737 0.01488 0.01018 -0.14126 -0.03210 0.00499 -0.01685 0.01145 -0.01185 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74381 1.22407 0.97373 1.01180 1.08095 0.92200 1.80038 1.78914 1.79929 0.22749 0.22837 0.22764 0.89332 0.75110 0.87876 0.90093 0.67039 0.89066 1.13232 0.85933 0.94530 0.88405 0.99260 1.25767 1.19773 0.14821 0.46686 0.37638 1.13244 0.85922 0.97321 0.83067 1.29993 1.02491 1.09121 0.41311 0.35531 0.21635 1.17434 0.81394 0.72972 0.47489 0.85834 0.86459 0.87045 0.04646 -0.01607 -0.01359 1.17438 0.81403 0.72866 0.79804 0.94807 0.77039 0.90706 0.27266 0.08550 0.16146 1.17421 0.81425 0.72505 0.70733 0.93082 0.87056 0.92264 0.22776 0.14052 0.21867 1.17420 0.81429 0.72253 0.70151 0.88879 0.93973 0.89930 0.17208 0.23701 0.16156 1.17458 0.81384 0.80258 0.24225 0.88754 0.73277 0.84463 0.03785 0.16010 0.07739 1.17442 0.81419 0.75281 0.59118 0.68601 0.94528 0.95581 0.06479 0.10971 0.16737 1.17419 0.81438 0.72751 0.67182 0.93131 0.87542 0.93036 0.21825 0.12699 0.21645 0.51025 0.22644 0.50537 0.20794 0.51297 0.26121 0.51059 0.25063 0.51217 0.25361 0.50937 0.25185 0.51441 0.27405 0.50914 0.24620 0.51587 0.26879 0.51195 0.25961 0.51169 0.27002 0.50968 0.23869 0.50728 0.25169 0.1780 -1.1331 -2.0320 2.3334 -58.7343 -71.1190 -70.1123 -1.7746 -1.0363 3.8191 7.9209 -4.4638 -3.4571 -1.7746 -1.0363 3.8191 3.4466 -34.2451 49.5911 4.4187 -9.2157 15.0895 12.3603 -5.4678 23.4863 -1.7641 -1122.2561 -713.8671 -426.2323 59.7937 60.6579 49.6259 54.1877 69.4528 50.3453 -317.8934 -264.4296 -197.1015 15.5679 25.8568 19.0029 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.5267 AuxInfo=1/0/N:10,6,7,9,5,8,4,1,3,2/E:(2,3)/CRV:6.3,9.1/rA:23ClOO1CCCCC3CCHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s2s3s4;s2;s9;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.555633 0.000000 3.935387 2.330176 0.000000 2.861838 2.420876 2.492395 0.000000 1.896866 2.807584 3.615973 1.542205 0.000000 4.233275 2.971509 3.442022 1.563821 2.491897 0.000000 3.289781 3.756231 2.837762 1.543966 2.559031 2.550226 0.000000 3.237555 1.396075 1.250480 1.543985 2.532290 2.512476 2.522576 0.000000 4.556471 1.497300 2.771766 3.817477 4.213225 4.356011 4.977716 2.463053 0.000000 4.286117 2.488483 3.339401 4.506104 4.587856 5.410172 5.492682 3.208439 1.530979 0.000000 2.426474 3.854646 4.525262 2.193588 1.101019 2.779143 2.786563 3.498973 5.291726 5.678834 0.000000 2.421478 2.478101 3.983862 2.201833 1.098469 2.741876 3.522791 2.776816 3.818862 4.253858 1.819348 0.000000 4.542012 3.965901 4.392314 2.202845 2.741908 1.105526 2.793077 3.482925 5.400436 6.376591 2.570109 3.105165 0.000000 5.051169 3.380284 3.344114 2.200292 3.464930 1.104303 2.783816 2.751660 4.558370 5.741625 3.790480 3.758661 1.786576 0.000000 4.513476 2.668543 3.833108 2.218981 2.734627 1.103467 3.519723 2.764811 3.983328 5.145588 3.141422 2.522564 1.798616 1.791386 0.000000 2.851024 4.032390 2.878929 2.195740 2.830121 3.519731 1.102372 2.792774 5.095499 5.305511 3.137186 3.836637 3.806556 3.803153 4.380871 0.000000 3.675151 4.586203 3.929376 2.183791 2.803964 2.781019 1.105518 3.487110 5.915937 6.448075 2.578874 3.818016 2.566646 3.116543 3.801627 1.794315 0.000000 4.275629 4.082265 2.693514 2.188345 3.514733 2.802512 1.102660 2.749215 5.145076 5.800629 3.803531 4.365233 3.155494 2.581940 3.813157 1.781879 1.795891 0.000000 5.251726 2.056340 3.761423 4.457022 4.718132 4.702230 5.770298 3.288903 1.101762 2.199085 5.742617 4.099402 5.713189 4.935001 4.084462 6.002240 6.625391 5.956736 0.000000 5.206750 2.123154 2.455935 4.081373 4.815910 4.543174 5.033590 2.594646 1.104344 2.190836 5.871266 4.593564 5.639139 4.479666 4.310537 5.178682 6.041819 4.963829 1.810330 0.000000 5.339865 3.442851 4.148441 5.560110 5.688510 6.388250 6.515747 4.188722 2.168488 1.105936 6.779256 5.309371 7.389511 6.634900 6.067844 6.309758 7.501615 6.738082 2.540618 2.552397 0.000000 3.902710 2.792713 2.869860 4.306044 4.486678 5.440192 5.015200 3.016954 2.181210 1.102445 5.553920 4.414220 6.373698 5.727680 5.398278 4.651227 6.013186 5.300280 3.110983 2.516312 1.790104 0.000000 3.898529 2.721592 4.015959 4.624747 4.333853 5.548081 5.710522 3.599465 2.184042 1.103345 5.370223 3.856698 6.410079 6.070523 5.201946 5.503188 6.554185 6.202978 2.553190 3.107833 1.792047 1.792349 0.000000 1.2671196 0.8823515 0.6698520 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 19949 LenC2= 3916 LenP2D= 13328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.17D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -884.153496313314 -884.164761784943 -0.011265471629 -884.328556212291 -0.163794427348 -883.720212898739 0.608343313552 -884.352089825463 -0.631876926724 -884.419018406076 -0.066928580613 -884.420085911063 -0.001067504986 -884.420141194850 -0.000055283787 -884.420149765268 -0.000008570419 -884.420350056622 -0.000200291353 -884.420350285536 -0.000000228915 -884.420350205392 0.000000080144 -884.420350366782 -0.000000161390 -884.420350384698 -0.000000017916 -884.420350385130 -0.000000000432 -884.420350385157 -0.000000000027 -884.420350385140 0.000000000017 -884.420350385 17 8.816243405037e+02 -3.449875718361e+03 1.001158233676e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.00291400e-02 -4.45814199e-01 -7.99455556e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007823663 0.039236521 0.008708061 0.002946341 -0.002972691 -0.018359433 -0.006075583 -0.017126152 0.066586798 -0.000346222 0.001467221 0.005155636 0.006509813 -0.025407088 -0.019564572 0.001178561 -0.009152023 -0.003757872 0.004704538 0.000158965 0.010054460 0.012774791 0.011963869 -0.053716936 -0.005813921 -0.005255825 -0.007317928 -0.000465296 0.009068274 0.006958697 0.000002193 -0.001026289 0.002540699 0.003207822 0.000714125 0.005152898 0.006035900 0.001893317 -0.002591205 -0.000035940 -0.001572648 0.004111030 -0.004027148 0.000082174 -0.003319324 -0.001788900 0.003221141 -0.000190940 0.005813022 -0.000816191 -0.004902370 -0.001298323 -0.002882501 0.000434745 -0.005441681 0.000176181 0.004777742 -0.003056025 0.000274956 0.000569067 -0.006958228 -0.000734618 0.000311543 0.000629050 -0.001600106 0.002132444 -0.000671100 0.000289386 -0.003773241 0.066586798 0.013137465 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -884.434243026915 -884.434259891579 -0.000016864664 -884.434259932084 -0.000000040505 -884.434260008476 -0.000000076392 -884.434260022688 -0.000000014211 -884.434260024529 -0.000000001841 -884.434260024768 -0.000000000239 -884.434260024767 0.000000000000 -884.434260025 8 8.810286521378e+02 -3.405284941461e+03 9.792372072539e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 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 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 -100.684491 -18.805689 -18.761894 -10.028596 -9.957731 -9.957675 -9.946547 -9.905428 -9.891702 -9.887559 -9.163159 -6.988742 -6.975470 -6.975132 -1.007640 -0.930822 -0.784837 -0.732702 -0.697153 -0.629362 -0.615387 -0.601330 -0.546454 -0.486186 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2.565766 2.633722 2.655324 2.706648 2.656308 2.705135 2.642294 2.742959 2.817021 2.929539 3.028346 3.121197 5.059755 5.373913 16.531065 16.539590 16.539590 34.772629 57.404195 57.405618 57.400422 57.399123 57.380809 57.397582 57.383020 105.849360 105.840350 561.747202 8.810286521378D+02 PT951.600S 2018-04-15T08:53:48.000+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 Cl O O C C C C C C C H H H H H H H H H H H H H -0.013817 -0.260456 -0.196359 0.196935 -0.660249 -0.731809 -0.711000 0.226473 -0.261565 -0.686674 0.263306 0.286690 0.225827 0.238773 0.234217 0.238774 0.211542 0.244660 0.215347 0.228443 0.218288 0.251627 0.241030 0.00000 -9.95768 -9.94655 -9.90543 -9.89170 -9.88756 -9.16316 -6.98874 -6.97547 -6.97513 -1.00764 -0.93082 -0.78484 -0.73270 -0.69715 -0.62936 -0.61539 -0.60133 -0.54645 -0.48619 -0.45295 -0.42554 -0.42372 -0.41190 -0.39565 -0.38837 -0.37482 -0.36451 -0.34684 -0.34024 -0.33915 -0.33328 -0.31790 -0.31603 -0.30666 -0.29146 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74383 1.22404 0.97402 1.01211 1.08139 0.92912 1.80231 1.78586 1.79925 0.22782 0.22908 0.22802 0.91250 0.70328 0.87375 0.97038 0.66306 0.91418 1.13240 0.85929 0.94834 0.90358 0.97926 1.25459 1.18278 0.16633 0.47633 0.37969 1.13253 0.85915 0.97675 0.85371 1.30630 1.01221 1.05904 0.43044 0.37467 0.21917 1.17438 0.81394 0.72910 0.50205 0.85291 0.85145 0.87055 0.05075 -0.01475 0.00386 1.17450 0.81401 0.73286 0.80107 0.97607 0.71336 0.88418 0.27462 0.07656 0.16444 1.17426 0.81427 0.72469 0.71376 0.93130 0.85914 0.91070 0.21992 0.14296 0.20647 1.17424 0.81430 0.72347 0.70623 0.87372 0.94223 0.89562 0.15977 0.24050 0.14976 1.17468 0.81386 0.80430 0.26370 0.86991 0.71079 0.83978 0.04029 0.17835 0.05002 1.17445 0.81419 0.75136 0.60605 0.68336 0.93446 0.95279 0.06600 0.10879 0.17048 1.17423 0.81440 0.72794 0.67505 0.92167 0.86251 0.93520 0.20585 0.11633 0.22883 0.51066 0.22802 0.50841 0.20354 0.50939 0.27112 0.50848 0.25870 0.50887 0.25248 0.50710 0.24673 0.51028 0.28867 0.50862 0.25864 0.51626 0.26377 0.51048 0.25576 0.50706 0.27948 0.50802 0.23714 0.50818 0.26072 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 Cl O O C C C C C C C H H H H H H H H H H H H H -0.074011 -0.282587 -0.223977 0.165775 -0.611668 -0.697494 -0.679825 0.254311 -0.261931 -0.662017 0.261319 0.288053 0.219490 0.232821 0.238653 0.246172 0.201054 0.232735 0.219966 0.233759 0.213463 0.254843 0.231097 0.00000 -1.61276120e-01 -7.53745047e-01 -8.86530182e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4099 -1.9158 -2.2533 2.9860 -57.7826 -71.9541 -70.7634 -2.4786 -1.3492 2.7787 9.0508 -5.1208 -3.9300 -2.4786 -1.3492 2.7787 -19.0742 -51.5766 39.5054 -4.5478 -16.8395 13.5386 6.3999 -10.1334 23.3482 0.2959 -1217.2898 -798.3396 -422.8055 14.7637 58.2808 -1.6666 53.9650 74.3297 46.4283 -354.8285 -279.8458 -204.8739 16.3665 31.6022 2.6404 0 -884.43426 7.32E-9 3.955E-5 6.7290289,-3.8071599,-2.9218689,-1.8427872,-1.0031217,2.0658614 C01[X(C7H13Cl1O2)] -0.1612761 -0.753745 -0.8865302 @ 0.000007669 -0.000110438 -0.000058077 -0.000098798 0.000011698 0.000009823 -0.000007604 0.000008543 0.000012405 -0.000028170 0.000031172 -0.000012250 -0.000022092 0.000165813 0.000048427 -0.000012203 -0.000004182 0.000049420 0.000025727 -0.000024399 0.000079700 0.000149068 -0.000008137 -0.000023685 -0.000003494 -0.000022541 0.000026403 0.000057613 0.000041510 -0.000018178 -0.000028229 -0.000034012 -0.000008125 0.000008943 -0.000011673 -0.000003641 -0.000025011 -0.000012589 0.000005435 0.000007024 -0.000011535 -0.000017678 0.000010321 -0.000008289 -0.000002019 0.000006325 -0.000008258 -0.000024916 -0.000021612 0.000001395 -0.000002764 -0.000004348 0.000027731 -0.000044050 0.000002785 -0.000003444 -0.000016856 0.000002779 0.000010606 -0.000009312 0.000002747 -0.000014357 0.000008616 -0.000012956 -0.000009013 -0.000020550 -0.000016485 -0.000015599 0.000021874 151.5267 AuxInfo=1/0/N:10,6,7,9,5,8,4,1,3,2/E:(2,3)/CRV:6.3,9.1/rA:23ClOO1CCCCC3CCHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s2s3s4;s2;s9;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000287572 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H13ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 151.5267 0 1 AuxInfo=1/0/N:10,6,7,9,5,8,4,1,3,2/E:(2,3)/CRV:6.3,9.1/rA:23ClOO1CCCCC3CCHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s2s3s4;s2;s9;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25936.inp" -scrdir="/scratch/" chk=000287572-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 000287572 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 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 (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| 0.000167 0.000055 0.056137 0.017786 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.025186e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 660.5848425942 134 304 134 44 44 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 23 23 23 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 0 151.5267 AuxInfo=1/0/N:10,6,7,9,5,8,4,1,3,2/E:(2,3)/CRV:6.3,9.1/rA:23ClOO1CCCCC3CCHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s2s3s4;s2;s9;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.555632 0.000000 3.935387 2.330176 0.000000 2.861839 2.420875 2.492395 0.000000 1.896866 2.807584 3.615972 1.542205 0.000000 4.233275 2.971509 3.442022 1.563820 2.491897 0.000000 3.289781 3.756231 2.837762 1.543966 2.559031 2.550226 0.000000 3.237555 1.396075 1.250479 1.543986 2.532290 2.512476 2.522576 0.000000 4.556471 1.497300 2.771766 3.817476 4.213224 4.356011 4.977716 2.463052 0.000000 4.286117 2.488483 3.339401 4.506104 4.587855 5.410172 5.492682 3.208439 1.530979 0.000000 2.426475 3.854646 4.525262 2.193588 1.101020 2.779142 2.786563 3.498974 5.291726 5.678835 0.000000 2.421479 2.478101 3.983862 2.201833 1.098470 2.741875 3.522792 2.776817 3.818862 4.253858 1.819348 0.000000 4.542013 3.965901 4.392313 2.202844 2.741908 1.105525 2.793076 3.482925 5.400436 6.376591 2.570108 3.105165 0.000000 5.051170 3.380284 3.344114 2.200292 3.464931 1.104304 2.783816 2.751661 4.558370 5.741625 3.790480 3.758662 1.786576 0.000000 4.513476 2.668544 3.833107 2.218981 2.734627 1.103467 3.519723 2.764812 3.983328 5.145588 3.141422 2.522565 1.798615 1.791386 0.000000 2.851024 4.032389 2.878928 2.195741 2.830121 3.519732 1.102373 2.792774 5.095499 5.305510 3.137187 3.836638 3.806557 3.803154 4.380872 0.000000 3.675152 4.586202 3.929376 2.183791 2.803964 2.781019 1.105518 3.487111 5.915936 6.448075 2.578874 3.818016 2.566646 3.116543 3.801626 1.794316 0.000000 4.275630 4.082265 2.693514 2.188345 3.514732 2.802511 1.102660 2.749215 5.145076 5.800630 3.803531 4.365233 3.155493 2.581939 3.813157 1.781880 1.795891 0.000000 5.251726 2.056341 3.761424 4.457022 4.718132 4.702231 5.770298 3.288903 1.101762 2.199085 5.742617 4.099403 5.713189 4.935001 4.084462 6.002240 6.625391 5.956736 0.000000 5.206749 2.123154 2.455935 4.081373 4.815909 4.543175 5.033590 2.594645 1.104344 2.190836 5.871267 4.593565 5.639139 4.479667 4.310538 5.178682 6.041819 4.963829 1.810330 0.000000 5.339865 3.442851 4.148442 5.560110 5.688509 6.388250 6.515748 4.188722 2.168488 1.105937 6.779257 5.309372 7.389511 6.634901 6.067845 6.309758 7.501615 6.738082 2.540618 2.552397 0.000000 3.902710 2.792713 2.869861 4.306044 4.486678 5.440192 5.015200 3.016954 2.181210 1.102445 5.553920 4.414221 6.373698 5.727681 5.398278 4.651227 6.013186 5.300280 3.110983 2.516312 1.790104 0.000000 3.898529 2.721593 4.015960 4.624748 4.333853 5.548082 5.710522 3.599465 2.184042 1.103345 5.370224 3.856699 6.410080 6.070524 5.201947 5.503188 6.554185 6.202979 2.553190 3.107833 1.792046 1.792348 0.000000 C7H13ClO2 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 0 151.5267 AuxInfo=1/0/N:10,6,7,9,5,8,4,1,3,2/E:(2,3)/CRV:6.3,9.1/rA:23ClOO1CCCCC3CCHHHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s2s3s4;s2;s9;s5;s5;s6;s6;s6;s7;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.2671195 0.8823516 0.6698520 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= 4095 NPrTT= 19949 LenC2= 3916 LenP2D= 13328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.17D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -884.172639266911 -884.140586827219 0.032052439691 -884.312052664782 -0.171465837563 -884.206819936614 0.105232728168 -884.412479773901 -0.205659837288 -884.433759583549 -0.021279809648 -884.434116672448 -0.000357088899 -884.434175266528 -0.000058594079 -884.434185758356 -0.000010491829 -884.434240622144 -0.000054863788 -884.434240758440 -0.000000136297 -884.434240790629 -0.000000032189 -884.434241026351 -0.000000235721 -884.434241081977 -0.000000055626 -884.434241082600 -0.000000000624 -884.434241082667 -0.000000000066 -884.434241082654 0.000000000012 -884.434241082661 -0.000000000006 -884.434241083 18 8.810286912851e+02 -3.405285135164e+03 9.792373602024e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 939524096 MDV= 898539266 LenX= 898539266 LenY= 898520869 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147478. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.50D-15 1.39D-09 XBig12= 1.02D+02 5.21D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.50D-15 1.39D-09 XBig12= 5.10D+01 2.29D+00. 69 vectors produced by pass 2 Test12= 5.50D-15 1.39D-09 XBig12= 5.83D-02 3.31D-02. 69 vectors produced by pass 3 Test12= 5.50D-15 1.39D-09 XBig12= 1.27D-05 3.35D-04. 35 vectors produced by pass 4 Test12= 5.50D-15 1.39D-09 XBig12= 1.26D-09 3.33D-06. 3 vectors produced by pass 5 Test12= 5.50D-15 1.39D-09 XBig12= 7.46D-14 3.39D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 314 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.795 -6.021 89.503 0.469 3.620 82.366 136.161 -7.829 141.502 -2.811 4.403 157.411 (Enter /mnt/data/applications/G09/g09/l716.exe) PT736.300S 2018-04-15T08:56:56.000+02:00 -100.68448 -18.80569 -18.76189 -10.02859 -9.95773 -9.95768 -9.94655 -9.90543 -9.89171 -9.88756 -9.16315 -6.98873 -6.97546 -6.97512 -1.00764 -0.93082 -0.78483 -0.73270 -0.69716 -0.62936 -0.61539 -0.60133 -0.54645 -0.48619 -0.45295 -0.42554 -0.42372 -0.41190 -0.39565 -0.38837 -0.37482 -0.36450 -0.34684 -0.34024 -0.33915 -0.33327 -0.31790 -0.31603 -0.30666 -0.29146 -0.25684 -0.25258 -0.24898 -0.22736 -0.04897 -0.02656 0.04688 0.08239 0.09837 0.10389 0.10946 0.11397 0.12126 0.13247 0.15063 0.15793 0.16098 0.16621 0.16928 0.17063 0.18373 0.19196 0.20070 0.20304 0.22153 0.23950 0.24074 0.25577 0.26247 0.27305 0.27869 0.28285 0.29748 0.30526 0.32663 0.34892 0.35830 0.37584 0.38251 0.39232 0.40508 0.43041 0.43322 0.47962 0.49286 0.51304 0.54504 0.55914 0.60601 0.64968 0.70702 0.72369 0.73696 0.76958 0.78857 0.83426 0.85425 0.87024 0.88433 0.91746 0.93076 0.95219 0.98562 1.01540 1.01932 1.05599 1.08375 1.08586 1.09680 1.12783 1.13739 1.14140 1.15893 1.22517 1.24166 1.26525 1.31240 1.34993 1.67492 1.74670 5.91951 5.92444 5.93889 8.69436 22.39396 22.48985 22.54737 22.59567 22.61402 22.63359 22.66774 41.51039 41.55431 217.57043 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 Cl O O C C C C C C C H H H H H H H H H H H H H -0.074091 -0.282611 -0.224003 0.165813 -0.611631 -0.697546 -0.679822 0.254386 -0.262005 -0.662068 0.261312 0.288060 0.219504 0.232836 0.238658 0.246163 0.201058 0.232748 0.220001 0.233781 0.213474 0.254858 0.231122 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl O O C C C C C C C -0.074091 -0.282611 -0.224003 0.165813 -0.062258 -0.006547 0.000147 0.254386 0.191777 0.037387 0.00000 -3.18952078e-02 -5.91992918e-01 -1.01428796e+00 9.67946220e+01 -6.02057937e+00 8.95033791e+01 4.68945064e-01 3.62018209e+00 8.23663618e+01 -10.4258 -0.0008 0.0015 0.0021 10.1633 16.8656 43.9893 53.8699 81.0383 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 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 43.8284 53.8531 80.7633 109.9426 165.7215 171.3358 184.8795 214.5898 227.6802 260.2734 301.3005 320.2928 332.3345 398.8864 421.2612 487.3207 551.2938 672.8671 723.5270 741.5678 812.7713 820.1924 866.3952 909.6808 939.1974 959.7303 1009.5388 1015.1537 1091.6579 1099.8600 1123.6853 1153.0150 1158.8138 1235.6273 1278.2688 1283.1817 1289.5248 1354.2941 1376.2102 1396.6535 1398.6462 1432.7860 1458.3732 1460.0456 1463.5602 1465.6243 1475.5400 1483.3332 1487.5540 1638.5493 2985.1748 2995.0072 2996.2190 3028.7132 3057.8266 3083.2018 3090.2897 3094.7490 3095.2721 3097.7386 3111.5441 3120.4765 3151.2972 3.8057 5.6583 4.1955 3.6321 3.5546 1.5490 1.1889 1.5229 1.1641 2.0068 3.2657 2.6553 3.6841 3.1257 3.3321 3.6161 3.5245 5.9043 6.4975 3.0548 1.9380 1.9467 2.0822 1.7251 1.6960 1.5653 1.9446 1.6321 2.4232 1.9923 1.7823 2.0088 1.8370 3.2354 1.1205 1.4217 1.9045 1.2699 1.1800 1.2261 1.1931 1.1010 1.0862 1.0559 1.0450 1.0497 1.0525 1.0525 1.0639 9.8242 1.0344 1.0364 1.0368 1.0595 1.0577 1.0998 1.0975 1.1037 1.0990 1.1010 1.0999 1.1053 1.1100 0.0043 0.0097 0.0161 0.0259 0.0575 0.0268 0.0239 0.0413 0.0356 0.0801 0.1747 0.1605 0.2397 0.2930 0.3484 0.5060 0.6311 1.5750 2.0041 0.9898 0.7543 0.7716 0.9209 0.8411 0.8814 0.8495 1.1677 0.9910 1.7015 1.4200 1.3259 1.5735 1.4534 2.9104 1.0787 1.3793 1.8659 1.3723 1.3167 1.4092 1.3752 1.3316 1.3611 1.3262 1.3189 1.3285 1.3502 1.3645 1.3870 15.5406 5.4310 5.4776 5.4840 5.7261 5.8272 6.1598 6.1750 6.2280 6.2034 6.2249 6.2742 6.3409 6.4948 0.6505 2.4297 1.1366 0.9713 1.0229 2.1435 0.6038 0.1513 0.2734 1.5956 3.1127 3.9376 14.3942 1.5431 8.9638 5.5352 3.5479 19.3981 13.0508 10.0257 6.5000 7.2798 1.1357 17.4161 9.3768 6.0213 13.4258 25.2685 223.7226 19.1772 115.2684 18.5229 4.0296 7.1119 4.0279 19.6180 9.1958 0.2668 17.3928 23.7144 28.2697 8.2317 9.4635 11.0796 13.6140 2.6226 12.9250 9.0044 34.0750 158.2586 21.6034 18.8651 21.7884 33.1316 18.6833 17.4711 34.4360 0.1348 30.8154 17.9573 14.9929 30.3498 7.9013 17 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.02 0.10 -0.02 -0.15 0.02 0.05 0.22 0.10 0.00 -0.01 -0.04 -0.04 0.03 0.01 -0.06 0.04 -0.11 0.06 -0.07 -0.08 0.01 0.02 0.03 -0.01 -0.09 0.07 0.01 0.04 -0.24 -0.05 0.04 -0.02 -0.07 0.07 0.04 -0.08 0.05 -0.16 -0.03 0.01 -0.14 -0.11 0.08 -0.07 0.09 -0.10 -0.03 0.04 -0.05 -0.13 0.08 -0.09 -0.12 -0.05 -0.31 0.14 0.01 0.09 0.26 0.02 0.07 -0.18 0.07 0.27 -0.32 -0.03 -0.13 -0.45 0.25 0.07 0.01 -0.05 0.00 -0.02 -0.06 0.12 0.00 -0.05 0.04 0.00 0.01 0.03 -0.01 -0.08 0.03 0.00 -0.05 0.01 0.00 -0.05 0.07 -0.01 -0.05 -0.17 -0.06 -0.22 -0.27 0.06 -0.01 -0.08 -0.10 -0.06 0.09 0.04 -0.07 -0.03 0.04 -0.16 0.03 -0.01 -0.05 0.08 -0.03 -0.06 -0.01 0.03 -0.05 0.03 0.01 -0.04 -0.01 -0.03 0.00 -0.13 -0.09 0.01 -0.26 -0.13 -0.23 -0.40 0.03 -0.28 -0.32 0.10 -0.29 -0.17 0.15 -0.09 -0.04 0.01 0.04 -0.08 -0.10 -0.05 0.31 0.01 0.02 -0.03 -0.01 0.07 -0.01 0.02 -0.01 -0.02 -0.02 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