Gaussian 09 GINC-KIMIK2075 CBGUSER 000236712 EM64L-G09RevD.01 15-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 110.0477 0 1 AuxInfo=1/0/N:7,8,5,6,4,3,1,2/CRV:4.3,8.1/rA:17OO1ONCC3CCHHHHHHHHH/rB:;;;s1;s2s4s5;s5;s3s4;s5;s7;s7;s7;s4;s8;s8;s1;s3;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12450.inp" -scrdir="/scratch/" chk=000236712.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 000236712 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 4 4 4 5 5 5 7 7 7 8 8 5 16 6 8 17 6 8 13 6 7 9 10 11 12 14 15 1.4211 0.9925 1.2189 1.4228 0.9818 1.3967 1.4786 1.017 1.546 1.5216 1.1148 1.0954 1.1 1.0988 1.1119 1.1121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 8 6 6 8 1 1 1 6 6 7 2 2 4 5 5 5 10 10 11 3 3 3 4 4 14 1 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 16 17 8 13 13 6 7 9 7 9 9 4 5 5 10 11 12 11 12 12 4 14 15 14 15 15 110.6341 111.6781 121.1656 121.2587 116.212 107.4606 111.5564 102.5498 109.5991 113.0341 112.3814 121.7551 121.5575 116.6519 112.2981 110.2023 112.1018 107.8082 107.5873 106.5781 108.8132 103.1689 111.0622 110.4485 110.7193 112.3504 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 17 17 17 8 8 13 13 6 6 6 13 13 13 1 1 7 7 9 9 1 1 1 6 6 6 9 9 9 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 7 9 4 14 15 2 5 2 5 3 14 15 3 14 15 2 4 2 4 2 4 10 11 12 10 11 12 10 11 12 -49.3825 70.7726 -168.7387 72.6527 -170.04 -49.4689 -5.5361 176.6005 -171.6998 10.4369 -106.2679 141.157 16.0614 60.5607 -52.0144 -177.11 33.6595 -148.4726 -87.7297 90.1381 146.071 -36.0612 172.2759 52.0692 -66.4577 -68.8348 170.9585 52.4316 57.7352 -62.4715 179.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 83 102 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 17 17 17 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= 2211 NPrTT= 11221 LenC2= 2129 LenP2D= 7790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 4.12D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00240 0.00478 0.01101 0.01194 0.01430 0.02075 0.03400 0.04973 0.05521 0.05678 0.06111 0.06347 0.07477 0.08220 0.11911 0.13736 0.14233 0.15627 0.15932 0.16134 0.16212 0.16757 0.18590 0.19514 0.21617 0.23563 0.24779 0.27382 0.29008 0.31896 0.32375 0.32481 0.33547 0.33809 0.34097 0.34935 0.37520 0.40420 0.43277 0.45164 0.46503 0.49111 0.51122 0.82513 RFO step: Lambda=-2.70983979D-08. 1 2 3 0.00220508 0.00000267 0.00000000 0.00000215 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.74900 1.89194 2.41632 2.74050 1.87847 2.59705 2.79375 1.93038 2.91684 2.92071 2.09786 2.09074 2.08362 2.08569 2.07818 2.09157 1.85907 1.87395 2.07920 2.09556 2.09265 1.89504 1.92294 1.88334 1.95178 1.89707 1.91219 2.11967 2.09529 2.06820 1.95636 1.89395 1.92950 1.89429 1.89960 1.88866 1.97243 1.85415 1.93665 1.89039 1.88130 1.92878 -0.15247 1.99045 -2.20573 1.21635 -2.99631 -0.89918 -0.01623 3.13236 -2.96777 0.18082 -1.12351 3.11031 1.02306 1.82835 -0.22101 -2.30827 0.14652 -3.00197 -1.97887 1.15583 2.19102 -0.95747 3.01720 0.92543 -1.14323 -1.15671 3.03470 0.96603 0.94780 -1.14397 3.07054 -0.00006 -0.00001 0.00002 0.00003 0.00003 0.00002 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00003 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00003 0.00006 -0.00005 0.00008 -0.00001 0.00017 0.00000 0.00000 0.00005 -0.00004 0.00001 0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00028 -0.00020 0.00003 0.00014 0.00006 0.00008 -0.00006 -0.00015 0.00006 0.00002 -0.00003 0.00007 -0.00004 -0.00004 0.00002 0.00001 0.00003 -0.00003 0.00000 -0.00015 0.00013 0.00007 0.00006 -0.00002 -0.00009 -0.00117 -0.00127 -0.00124 -0.00082 -0.00075 -0.00074 0.00011 0.00017 0.00025 0.00031 0.00146 0.00136 0.00144 0.00131 0.00121 0.00129 0.00069 0.00063 0.00065 0.00059 0.00068 0.00062 -0.00005 -0.00008 -0.00011 -0.00003 -0.00005 -0.00008 -0.00003 -0.00006 -0.00009 -0.00013 -0.00001 -0.00002 0.00012 0.00001 0.00006 -0.00004 0.00001 -0.00002 0.00014 -0.00004 -0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00015 0.00005 -0.00010 -0.00004 -0.00005 0.00016 -0.00009 -0.00032 0.00030 0.00001 0.00008 -0.00006 -0.00002 -0.00004 0.00000 -0.00002 0.00009 -0.00001 -0.00001 0.00007 -0.00006 -0.00007 0.00002 -0.00001 0.00006 -0.00225 -0.00258 -0.00254 -0.00008 -0.00005 -0.00006 0.00001 0.00026 0.00056 0.00081 -0.00012 -0.00009 -0.00016 -0.00067 -0.00065 -0.00072 0.00231 0.00207 0.00235 0.00211 0.00234 0.00210 -0.00012 -0.00020 -0.00018 -0.00029 -0.00037 -0.00034 -0.00011 -0.00019 -0.00016 -0.00018 -0.00003 0.00004 0.00008 0.00009 0.00004 0.00013 0.00001 -0.00002 0.00019 -0.00008 -0.00002 0.00002 0.00003 -0.00002 0.00001 0.00000 -0.00043 -0.00015 -0.00007 0.00010 0.00000 0.00023 -0.00016 -0.00046 0.00037 0.00002 0.00005 0.00001 -0.00006 -0.00008 0.00002 -0.00001 0.00012 -0.00004 -0.00001 -0.00008 0.00006 0.00000 0.00008 -0.00003 -0.00004 -0.00342 -0.00385 -0.00377 -0.00089 -0.00080 -0.00081 0.00013 0.00043 0.00082 0.00112 0.00135 0.00127 0.00128 0.00064 0.00056 0.00058 0.00300 0.00270 0.00301 0.00271 0.00302 0.00272 -0.00017 -0.00029 -0.00028 -0.00031 -0.00043 -0.00043 -0.00014 -0.00025 -0.00025 2.74882 1.89190 2.41636 2.74057 1.87856 2.59710 2.79388 1.93039 2.91682 2.92090 2.09778 2.09072 2.08364 2.08572 2.07816 2.09158 1.85907 1.87352 2.07905 2.09549 2.09275 1.89505 1.92317 1.88319 1.95132 1.89744 1.91221 2.11972 2.09530 2.06814 1.95628 1.89397 1.92949 1.89441 1.89956 1.88865 1.97235 1.85422 1.93665 1.89047 1.88127 1.92875 -0.15590 1.98661 -2.20951 1.21545 -2.99711 -0.89999 -0.01610 3.13279 -2.96695 0.18194 -1.12216 3.11158 1.02434 1.82899 -0.22045 -2.30769 0.14953 -2.99926 -1.97587 1.15853 2.19404 -0.95475 3.01703 0.92515 -1.14352 -1.15703 3.03427 0.96561 0.94766 -1.14422 3.07029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000013 0.005747 0.002205 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.497939e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 3 3 4 4 4 5 5 5 7 7 7 8 8 5 16 6 8 17 6 8 13 6 7 9 10 11 12 14 15 1.4547 1.0012 1.2787 1.4502 0.994 1.3743 1.4784 1.0215 1.5435 1.5456 1.1101 1.1064 1.1026 1.1037 1.0997 1.1068 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 8 6 6 8 1 1 1 6 6 7 2 2 4 5 5 5 10 10 11 3 3 3 4 4 14 1 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 16 17 8 13 13 6 7 9 7 9 9 4 5 5 10 11 12 11 12 12 4 14 15 14 15 15 106.517 107.3693 119.1295 120.0668 119.8999 108.578 110.1761 107.9077 111.8286 108.6941 109.5602 121.4482 120.0512 118.4994 112.0911 108.5155 110.552 108.535 108.8388 108.212 113.0121 106.235 110.9619 108.3111 107.7903 110.5112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 17 17 17 8 8 13 13 6 6 6 13 13 13 1 1 7 7 9 9 1 1 1 6 6 6 9 9 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 7 7 6 7 9 4 14 15 2 5 2 5 3 14 15 3 14 15 2 4 2 4 2 4 10 11 12 10 11 12 10 11 -8.736 114.0445 -126.3791 69.6916 -171.6758 -51.5193 -0.9301 179.4709 -170.0406 10.3603 -64.3724 178.2078 58.6168 104.7566 -12.6632 -132.2541 8.3952 -172.0 -113.3809 66.2239 125.5363 -54.8589 172.873 53.0234 -65.5025 -66.2749 173.8756 55.3496 54.3047 -65.5449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 110.0477 AuxInfo=1/0/N:7,8,5,6,4,3,1,2/CRV:4.3,8.1/rA:17OO1ONCC3CCHHHHHHHHH/rB:;;;s1;s2s4s5;s5;s3s4;s5;s7;s7;s7;s4;s8;s8;s1;s3;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.717843 0.000000 5.373998 3.666086 0.000000 3.610460 2.286547 2.359618 0.000000 1.421130 2.418362 4.605442 2.505625 0.000000 2.393403 1.218897 3.349788 1.396669 1.546049 0.000000 2.433908 3.205497 5.619025 3.289350 1.521608 2.506745 0.000000 4.830262 2.814878 1.422837 1.478649 3.892799 2.504917 4.627542 0.000000 1.987709 3.281006 4.612568 2.710323 1.114837 2.232027 2.202269 4.149765 0.000000 3.387879 3.709817 5.513240 3.167969 2.186356 2.848467 1.095440 4.458901 2.559732 0.000000 2.647484 4.129768 6.578831 4.279944 2.163647 3.466071 1.100016 5.670583 2.560246 1.774002 0.000000 2.783192 3.011343 5.919322 3.655836 2.186484 2.714759 1.098774 4.788039 3.124896 1.770501 1.762685 0.000000 3.900824 3.193308 2.671118 1.017042 2.675035 2.111689 3.408298 2.132899 2.480839 3.097987 4.271938 4.025249 0.000000 5.697566 3.742760 1.995386 2.138090 4.598626 3.340756 5.088621 1.111874 4.791352 4.688659 6.136863 5.256557 2.472480 0.000000 4.889980 2.418240 2.097301 2.141690 4.151261 2.618127 4.827315 1.112136 4.649903 4.812795 5.897137 4.746302 3.032996 1.847582 0.000000 0.992508 2.366938 5.560769 3.870500 1.999697 2.499695 2.725509 4.911912 2.842925 3.737733 3.044326 2.669958 4.375564 5.814772 4.745713 0.000000 5.049085 3.441680 0.981819 2.673608 4.528741 3.299797 5.715874 2.005116 4.564223 5.793940 6.626558 5.991680 3.096197 2.847297 2.335360 5.191538 0.000000 4.2243039 1.0338352 0.9743167 -9.99091 -9.96777 -9.89580 -0.99594 -0.96062 -0.93921 -0.84494 -0.70413 -0.64351 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-0.55520 0.53172 -0.05204 -0.04049 1.08182 0.88328 -1.10804 -0.44533 0.20031 -0.34536 -0.83854 -0.85773 0.21639 -0.29470 0.47430 -0.41724 0.12188 -0.43175 -0.06279 0.15237 0.13741 0.35357 -0.00699 -0.43679 -0.03666 0.73042 0.59622 0.27713 -0.27110 0.22332 0.28015 -0.51077 0.89587 -0.44451 -0.63786 -1.05750 1.11214 0.15165 0.53658 0.60738 -2.19386 0.45807 1.06254 -0.07542 -0.95418 -0.17334 0.15484 -0.31659 0.07455 0.09941 -0.01798 -0.16708 -0.00370 -0.00503 0.05477 0.03259 0.00759 0.01228 -0.00002 0.00022 -0.00002 -0.00006 -0.00014 -0.00002 0.00006 -0.00024 0.03069 -0.01941 0.11911 -0.00591 -0.08154 -0.00858 0.09569 0.05902 0.12759 0.06102 -0.04420 -0.12751 -0.02775 0.00552 0.06095 0.04611 0.02303 0.02110 -0.05848 -0.13110 -0.00483 0.01984 -0.01031 0.00772 0.00044 0.03854 -0.02573 0.14686 -0.04660 0.00347 -0.08627 0.05426 -0.01326 0.00213 -0.01377 -0.00972 -0.04209 0.03436 0.04061 -0.08308 -0.07070 -0.01455 0.00034 -0.03099 0.04458 0.01314 0.02083 0.00998 -0.08415 0.04747 -0.00821 0.01953 0.06096 -0.00759 -0.09478 -0.15551 0.25001 -0.16215 0.27472 -0.09474 -0.07304 -0.17856 -0.27950 0.07163 -0.05282 0.33739 -0.07238 -0.21274 -0.57779 0.69229 0.20945 -0.66219 -0.18640 0.22441 0.14163 -0.05773 -0.23612 -0.17360 0.13840 0.15503 0.50287 0.01220 0.01004 -0.00220 0.00085 0.00947 0.00347 0.00166 -0.01970 0.00481 -0.00003 0.00055 -0.00014 0.00046 -0.00018 0.00027 0.00072 0.00020 0.00026 -0.00323 0.00696 -0.00866 -0.02050 -0.00133 0.04418 0.01818 0.06971 0.03260 -0.05071 -0.09533 -0.01818 0.00707 0.02540 0.04938 0.02951 0.02827 -0.03744 -0.08231 0.01522 0.05248 -0.03466 0.02808 -0.02001 0.25086 0.03433 0.94876 -0.57011 0.12658 -0.71856 0.42800 -0.21691 -0.56762 -0.16367 0.08804 0.02415 0.46009 0.52275 -0.16396 -0.27376 -0.14003 -0.07855 -0.10113 0.12843 0.06638 -0.27456 -0.16226 -0.11461 -0.34727 0.33039 -0.32635 0.03321 0.09476 -0.25422 -0.13324 0.16176 -0.06807 -0.19144 0.09788 0.17970 0.12765 0.84004 -0.38304 -0.41674 -0.43883 -1.47316 0.71676 0.42191 -0.54075 -0.61487 0.43698 0.20229 -0.54957 0.22654 0.24907 0.41037 -0.15843 -0.09879 -0.15765 -0.34720 0.14455 -0.01499 -0.01271 -0.02507 0.00934 -0.02505 0.00319 -0.01799 0.00671 0.00021 -0.00001 0.00002 0.00003 0.00008 0.00001 0.00001 0.00003 0.02043 0.12262 0.01569 -0.05430 0.03069 -0.11158 0.07104 0.00321 -0.11268 0.15036 -0.06982 0.02861 0.01478 -0.04083 0.02490 0.01248 -0.01151 0.01036 0.14315 -0.05471 0.01755 -0.00341 0.01435 -0.00067 -0.02051 0.14332 -0.00589 -0.05008 -0.02549 -0.05021 -0.01019 -0.00984 0.06542 -0.02492 -0.05268 -0.01872 0.02066 0.00573 -0.04763 -0.05246 0.02197 -0.03102 -0.03648 -0.05853 -0.04366 -0.01807 0.06231 0.03616 -0.01771 -0.06697 0.04490 0.10352 -0.03780 0.00801 -0.06093 -0.06589 0.00217 0.46459 0.19466 -0.18906 0.00818 0.09777 -0.16363 0.41952 0.21754 0.20973 -0.20284 0.39942 -0.15227 -0.53149 0.40254 -0.36001 0.53768 -0.31515 0.31329 -0.22008 -0.18258 0.10807 0.01894 0.50465 -0.20413 -0.10787 -0.00293 0.00261 0.00071 -0.00057 -0.00253 -0.01879 0.00112 -0.00078 0.00079 -0.00001 -0.00016 -0.00062 -0.00034 0.00089 0.00027 0.00012 0.00236 0.00445 0.00047 -0.00790 0.01067 -0.04969 0.03453 0.00299 -0.06233 0.09367 -0.05309 0.02946 0.00383 -0.04151 0.02185 0.02130 -0.01459 0.01031 0.10498 -0.03875 -0.01445 0.00398 0.02531 0.00525 -0.06920 1.08760 0.03768 -0.32422 -0.06910 -0.36839 0.22104 0.30401 0.91007 -0.40214 -0.30036 0.16784 0.00149 -0.13357 0.02659 -0.53115 0.17104 -0.25323 -0.19817 0.03469 -0.26367 0.10722 0.26343 0.02766 0.07911 -0.29708 -0.16392 0.15433 0.12995 0.04879 0.02254 -0.10389 -0.03537 0.10519 0.19042 0.07491 -0.20263 -0.07140 -0.06220 -1.58259 -0.89490 -0.29720 0.64428 -0.34607 -0.27653 0.18378 -0.73294 0.18867 -0.35725 -0.04966 0.22461 -0.02650 0.29124 0.25678 0.43306 -0.21041 0.07211 0.14919 -0.00404 -0.04001 -0.01723 0.00010 0.03597 -0.03720 0.00314 0.01412 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 N 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 N 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13229 0.85955 0.94286 0.89575 1.21521 1.05537 1.19305 0.43734 0.26833 0.43033 1.13242 0.85928 0.96964 0.83235 1.29884 1.06670 1.05201 0.45525 0.21696 0.35831 1.13230 0.85954 0.94513 0.88102 1.21871 1.19840 1.04640 0.45939 0.40686 0.27853 1.15921 0.83111 0.82756 0.70427 0.95773 1.00667 1.13912 0.08027 0.21507 0.45974 1.17439 0.81412 0.74598 0.54273 0.81675 0.84322 0.91073 0.07853 0.07716 0.15774 1.17454 0.81404 0.79595 0.23492 0.89097 0.85711 0.74624 0.05621 0.06773 0.14487 1.17422 0.81433 0.72953 0.66753 0.92199 0.91825 0.88996 0.22748 0.20535 0.14579 1.17443 0.81436 0.75383 0.59918 0.80194 0.96422 0.79923 0.11406 0.22380 0.06511 0.51227 0.26057 0.51206 0.27233 0.50892 0.23985 0.51012 0.25706 0.49509 0.18949 0.51302 0.25815 0.50629 0.24809 0.47738 0.16708 0.48836 0.15642 -0.4870 -2.0468 -0.9454 2.3066 -55.3400 -44.7584 -49.4336 -1.2925 -2.0936 1.5827 -5.4960 5.0856 0.4104 -1.2925 -2.0936 1.5827 32.0760 15.1468 -11.4548 -0.7739 14.3486 -30.0822 -6.6488 8.9877 3.3350 -5.1179 -1271.9731 -243.8826 -176.6351 81.8544 53.3767 75.5197 -17.7563 12.8990 -17.4025 -191.8151 -228.1075 -65.4950 7.3088 6.3194 11.7093 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.0477 AuxInfo=1/0/N:7,8,5,6,4,3,1,2/CRV:4.3,8.1/rA:17OO1ONCC3CCHHHHHHHHH/rB:;;;s1;s2s4s5;s5;s3s4;s5;s7;s7;s7;s4;s8;s8;s1;s3;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.667394 0.000000 5.223946 2.976664 0.000000 3.707911 2.314585 2.442337 0.000000 1.454707 2.448292 4.462484 2.509083 0.000000 2.435031 1.278659 3.033836 1.374302 1.543524 0.000000 2.460877 3.486165 5.442961 3.132868 1.545573 2.558392 0.000000 4.887317 2.768415 1.450208 1.478391 3.875904 2.460163 4.500395 0.000000 2.083677 3.183324 4.611370 2.762412 1.110139 2.171014 2.184055 4.167710 0.000000 3.429523 4.005977 5.391261 2.953189 2.213377 2.889845 1.106372 4.295707 2.517582 0.000000 2.643478 4.353660 6.430621 4.151722 2.164921 3.496349 1.102604 5.560340 2.534347 1.793144 0.000000 2.773144 3.405378 5.611265 3.432410 2.191951 2.778870 1.103699 4.590422 3.103328 1.797447 1.787333 0.000000 4.051144 3.223354 3.113464 1.021515 2.672118 2.083002 3.078788 2.175950 2.604864 2.607270 3.997189 3.616991 0.000000 5.770557 3.840839 2.050428 2.101577 4.610133 3.354273 5.056316 1.099724 4.757123 4.620724 6.101547 5.215104 2.348084 0.000000 5.049781 2.710129 2.115792 2.100134 4.179392 2.722516 4.624771 1.106812 4.718851 4.516975 5.718664 4.445982 2.925607 1.813121 0.000000 1.001171 2.028274 4.815854 3.666032 1.986613 2.294262 3.053617 4.605114 2.751234 3.988679 3.446796 3.091516 4.240213 5.595025 4.636049 0.000000 4.756146 2.371239 0.994044 2.694575 4.251121 2.811796 5.353657 1.987946 4.529399 5.503008 6.305167 5.437218 3.536100 2.866687 2.310866 4.202167 0.000000 4.1341830 1.1443316 0.9741508 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= 96 96 96 96 96 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2211 NPrTT= 11221 LenC2= 2135 LenP2D= 7834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 3.88D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -437.488755190346 -437.431844404211 0.056910786134 -437.645404520295 -0.213560116083 -437.650881001581 -0.005476481286 -437.710778342800 -0.059897341219 -437.713513905944 -0.002735563144 -437.713665080789 -0.000151174845 -437.713685270628 -0.000020189838 -437.713686180285 -0.000000909658 -437.713718873550 -0.000032693265 -437.713718947442 -0.000000073892 -437.713718928937 0.000000018505 -437.713718962848 -0.000000033911 -437.713718965395 -0.000000002547 -437.713718965461 -0.000000000067 -437.713718965462 -0.000000000001 -437.713718965 16 4.361034153409e+02 -1.814535484076e+03 5.467658143859e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12745729. IVT= 48572 IEndB= 48572 NGot= 402653184 MDV= 390836087 LenX= 390836087 LenY= 390826042 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.91588604e-01 -8.05256977e-01 -3.71967605e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 0.023119564 0.016337772 0.013332544 0.010041944 0.066312446 -0.022723522 -0.022920325 0.001418373 0.018338935 0.001186190 0.009385163 -0.011689702 -0.010739876 -0.003142036 0.004875405 -0.017739479 -0.067876545 0.020801419 0.006444007 -0.009800030 -0.006539157 0.004763631 -0.008218883 -0.006244648 -0.004487234 0.000214750 -0.008910658 -0.004446502 -0.004855361 -0.002264988 0.001807568 -0.001346610 0.003031325 -0.001611255 0.005253916 -0.002053485 0.001770346 -0.004085906 0.001460403 0.007218362 0.004656469 -0.001128461 0.005664485 -0.008950051 -0.001986560 -0.003758171 -0.000247888 -0.000915538 0.003686746 0.004944423 0.002616689 0.067876545 0.016189150 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -437.724439910030 -437.724587335760 -0.000147425729 -437.724579298256 0.000008037504 -437.724589673555 -0.000010375299 -437.724549951051 0.000039722503 -437.724549179224 0.000000771827 -437.724550155177 -0.000000975952 -437.724550153163 0.000000002014 -437.724550168337 -0.000000015174 -437.724550168397 -0.000000000060 -437.724550168425 -0.000000000028 -437.724550168421 0.000000000004 -437.724550168 12 4.357565197919e+02 -1.817042005044e+03 5.481306049265e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12746161. IVT= 48572 IEndB= 48572 NGot= 402653184 MDV= 390836087 LenX= 390836087 LenY= 390826042 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 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 -18.770789 -18.768172 -18.752786 -14.054161 -10.025505 -9.998898 -9.972932 -9.902404 -0.985001 -0.946968 -0.922076 -0.861982 -0.707702 -0.650667 -0.587597 -0.556803 -0.510845 -0.473157 -0.448865 -0.438294 -0.407002 -0.396111 -0.376726 -0.364371 -0.347588 -0.335931 -0.302440 -0.284361 -0.254567 -0.245687 -0.235057 -0.217252 -0.055926 0.031575 0.047260 0.071330 0.096496 0.101964 0.106685 0.123544 0.144627 0.155901 0.156617 0.173628 0.176184 0.183165 0.210296 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1.648126 2.064131 3.091385 2.278866 2.222649 2.360587 2.439565 2.443567 2.406052 2.640372 2.742365 2.824058 2.667865 2.916517 2.937808 2.938447 2.872410 2.655599 2.724519 2.812664 2.964763 2.669670 2.637506 2.632517 2.808280 2.650609 2.770583 2.879341 3.882438 4.831905 4.826557 5.026423 57.408998 57.392960 57.400130 57.379291 80.074424 105.853501 105.851252 105.844252 4.357565197919D+02 PT1102.100S 2017-12-15T21:19:22.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N C C C C H H H H H H H H H -0.430074 -0.241760 -0.426299 -0.380757 -0.161360 0.217416 -0.694438 -0.310167 0.227165 0.215608 0.251223 0.232814 0.315422 0.228828 0.245616 0.355543 0.355219 0.00000 -9.99890 -9.97293 -9.90240 -0.98500 -0.94697 -0.92208 -0.86198 -0.70770 -0.65067 -0.58760 -0.55680 -0.51084 -0.47316 -0.44887 -0.43829 -0.40700 -0.39611 -0.37673 -0.36437 -0.34759 -0.33593 -0.30244 -0.28436 -0.25457 -0.24569 -0.23506 -0.21725 -0.05593 0.03157 0.04726 0.07133 0.09650 0.10196 0.10669 0.12354 0.14463 0.15590 0.15662 0.17363 0.17618 0.18317 0.21030 0.23028 0.24890 0.26639 0.27120 0.29560 0.30517 0.32575 0.34861 0.36184 0.38016 0.40834 0.42759 0.44348 0.47591 0.53928 0.57682 0.59322 0.60990 0.63511 0.70642 0.73401 0.75130 0.79894 0.80038 0.82721 0.84924 0.88074 0.90904 0.93080 0.94095 0.98686 1.00187 1.02753 1.05606 1.08477 1.10698 1.11289 1.13781 1.24786 1.37669 1.60325 1.65865 1.68598 22.37384 22.46154 22.55175 22.60832 31.45924 41.46551 41.49973 41.53186 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 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 -18.77079 -18.76817 -18.75279 -14.05416 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2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 N 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13235 0.85948 0.94525 0.91145 1.13671 0.98674 1.31775 0.42690 0.22015 0.51888 1.13252 0.85922 0.96853 0.87322 1.28943 1.03103 1.05663 0.47496 0.22358 0.40670 1.13237 0.85947 0.94868 0.90258 1.20507 1.11418 1.11844 0.45873 0.32092 0.37392 1.15918 0.83112 0.82775 0.69838 0.96727 0.98008 1.16305 0.09534 0.16277 0.47281 1.17441 0.81412 0.74233 0.55729 0.79577 0.84962 0.91254 0.07703 0.05843 0.14458 1.17458 0.81409 0.79475 0.25425 0.89484 0.85406 0.72100 0.07049 0.03822 0.15970 1.17426 0.81435 0.72978 0.66917 0.92313 0.90907 0.87488 0.22310 0.19531 0.14434 1.17445 0.81435 0.75402 0.59253 0.82267 0.90966 0.82836 0.12115 0.18759 0.09056 0.51317 0.26584 0.50953 0.30076 0.50733 0.23926 0.50822 0.25923 0.49234 0.19075 0.51715 0.26067 0.51166 0.25028 0.46782 0.16494 0.47617 0.14647 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N C C C C H H H H H H H H H -0.455648 -0.315811 -0.434374 -0.357754 -0.126123 0.224019 -0.657390 -0.295334 0.220991 0.189708 0.253407 0.232555 0.316913 0.222180 0.238060 0.367244 0.377357 0.00000 -5.23002970e-01 -1.21141245e+00 -8.43934210e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3293 -3.0791 -2.1451 3.9811 -59.3565 -43.0324 -50.1891 1.5359 1.5818 0.3207 -8.4972 7.8269 0.6702 1.5359 1.5818 0.3207 3.0423 11.0428 -23.5626 -1.5787 -2.4167 -34.6135 0.8177 8.9152 -1.8394 -0.3755 -1201.6074 -265.7711 -174.1877 112.6595 42.3825 87.7871 -39.0913 13.8138 -46.0723 -188.0909 -225.3010 -69.7275 -12.1459 5.2395 24.9292 0 -437.7245502 4.361E-9 2.103E-5 -6.3174276,5.8191374,0.4982902,1.1418813,1.1760178,0.2384445 C01 [X(C4H9N1O3)] -0.523003 -1.2114125 -0.8439342 @ -0.000049430 -0.000031567 -0.000014094 -0.000006377 0.000021231 0.000016104 -0.000043171 -0.000005075 0.000042084 -0.000008655 -0.000042004 -0.000035634 0.000044045 0.000040991 0.000058481 0.000012498 0.000012637 -0.000006088 -0.000002116 -0.000012631 -0.000026859 0.000009800 0.000001706 -0.000031952 -0.000003859 -0.000003847 -0.000005828 -0.000000992 0.000004518 0.000003083 0.000006537 0.000004913 0.000002585 -0.000000021 0.000001719 -0.000004785 0.000012881 -0.000001727 0.000021298 0.000002138 0.000007202 -0.000001417 0.000000958 -0.000004598 0.000001697 0.000001021 -0.000007597 -0.000003738 0.000024743 0.000014131 -0.000014937 110.0477 AuxInfo=1/0/N:7,8,5,6,4,3,1,2/CRV:4.3,8.1/rA:17OO1ONCC3CCHHHHHHHHH/rB:;;;s1;s2s4s5;s5;s3s4;s5;s7;s7;s7;s4;s8;s8;s1;s3;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000236712 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C4H9NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 110.0477 0 1 AuxInfo=1/0/N:7,8,5,6,4,3,1,2/CRV:4.3,8.1/rA:17OO1ONCC3CCHHHHHHHHH/rB:;;;s1;s2s4s5;s5;s3s4;s5;s7;s7;s7;s4;s8;s8;s1;s3;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8232.inp" -scrdir="/scratch/" chk=000236712-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 000236712 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000117 0.000041 0.029779 0.009219 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.008868e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 395.4303741354 98 228 98 32 32 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.0477 AuxInfo=1/0/N:7,8,5,6,4,3,1,2/CRV:4.3,8.1/rA:17OO1ONCC3CCHHHHHHHHH/rB:;;;s1;s2s4s5;s5;s3s4;s5;s7;s7;s7;s4;s8;s8;s1;s3;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.667393 0.000000 5.223945 2.976663 0.000000 3.707911 2.314585 2.442337 0.000000 1.454707 2.448291 4.462484 2.509083 0.000000 2.435030 1.278659 3.033835 1.374302 1.543524 0.000000 2.460877 3.486165 5.442960 3.132868 1.545574 2.558393 0.000000 4.887317 2.768415 1.450208 1.478390 3.875903 2.460163 4.500395 0.000000 2.083676 3.183324 4.611371 2.762412 1.110139 2.171014 2.184056 4.167710 0.000000 3.429522 4.005977 5.391261 2.953189 2.213377 2.889846 1.106373 4.295706 2.517582 0.000000 2.643478 4.353659 6.430621 4.151722 2.164921 3.496349 1.102604 5.560340 2.534347 1.793144 0.000000 2.773144 3.405379 5.611265 3.432411 2.191951 2.778871 1.103698 4.590422 3.103328 1.797447 1.787332 0.000000 4.051143 3.223353 3.113464 1.021514 2.672118 2.083002 3.078788 2.175949 2.604864 2.607269 3.997189 3.616991 0.000000 5.770556 3.840838 2.050428 2.101576 4.610132 3.354272 5.056316 1.099724 4.757124 4.620723 6.101547 5.215104 2.348084 0.000000 5.049781 2.710129 2.115791 2.100134 4.179391 2.722516 4.624771 1.106811 4.718851 4.516975 5.718664 4.445983 2.925606 1.813120 0.000000 1.001171 2.028273 4.815854 3.666031 1.986613 2.294262 3.053616 4.605113 2.751234 3.988678 3.446795 3.091516 4.240212 5.595024 4.636049 0.000000 4.756145 2.371239 0.994044 2.694575 4.251120 2.811795 5.353657 1.987947 4.529399 5.503007 6.305166 5.437219 3.536100 2.866687 2.310866 4.202166 0.000000 C4H9NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.0477 AuxInfo=1/0/N:7,8,5,6,4,3,1,2/CRV:4.3,8.1/rA:17OO1ONCC3CCHHHHHHHHH/rB:;;;s1;s2s4s5;s5;s3s4;s5;s7;s7;s7;s4;s8;s8;s1;s3;/rC:;;;;;;;;;;;;;;;;; 4.1341843 1.1443318 0.9741510 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= 2211 NPrTT= 11221 LenC2= 2135 LenP2D= 7834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 3.88D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -437.504641263777 -437.412206773051 0.092434490726 -437.651300985196 -0.239094212145 -437.666028956339 -0.014727971143 -437.718142547478 -0.052113591139 -437.724197843227 -0.006055295749 -437.724443877143 -0.000246033916 -437.724472283846 -0.000028406703 -437.724473699318 -0.000001415472 -437.724553972037 -0.000080272720 -437.724554016280 -0.000000044242 -437.724554044683 -0.000000028404 -437.724554068304 -0.000000023620 -437.724554078256 -0.000000009952 -437.724554078341 -0.000000000086 -437.724554078354 -0.000000000013 -437.724554078356 -0.000000000002 -437.724554078 17 4.357565136254e+02 -1.817042076157e+03 5.481306343177e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12746325. IVT= 48736 IEndB= 48736 NGot= 939524096 MDV= 927706835 LenX= 927706835 LenY= 927696790 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= 4851 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12740788. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 3.91D-15 1.85D-09 XBig12= 8.14D+01 4.53D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.91D-15 1.85D-09 XBig12= 4.31D+01 1.90D+00. 51 vectors produced by pass 2 Test12= 3.91D-15 1.85D-09 XBig12= 6.16D-02 3.61D-02. 51 vectors produced by pass 3 Test12= 3.91D-15 1.85D-09 XBig12= 2.37D-05 5.58D-04. 27 vectors produced by pass 4 Test12= 3.91D-15 1.85D-09 XBig12= 8.40D-10 4.52D-06. 3 vectors produced by pass 5 Test12= 3.91D-15 1.85D-09 XBig12= 1.41D-13 4.61D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 234 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 60.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.785 -1.627 63.520 -1.110 -4.615 45.541 100.153 -6.277 119.222 -1.280 -19.073 74.812 (Enter /mnt/data/applications/G09/g09/l716.exe) PT309.700S 2017-12-15T21:20:45.000+01:00 -18.77079 -18.76818 -18.75278 -14.05416 -10.02551 -9.99890 -9.97293 -9.90240 -0.98500 -0.94697 -0.92208 -0.86198 -0.70770 -0.65066 -0.58760 -0.55680 -0.51085 -0.47316 -0.44886 -0.43829 -0.40700 -0.39611 -0.37673 -0.36437 -0.34759 -0.33593 -0.30244 -0.28436 -0.25457 -0.24569 -0.23506 -0.21725 -0.05593 0.03158 0.04726 0.07133 0.09649 0.10196 0.10668 0.12355 0.14462 0.15590 0.15662 0.17362 0.17618 0.18317 0.21030 0.23027 0.24890 0.26639 0.27120 0.29559 0.30516 0.32576 0.34860 0.36182 0.38016 0.40836 0.42760 0.44347 0.47590 0.53927 0.57681 0.59322 0.60990 0.63512 0.70641 0.73399 0.75130 0.79894 0.80037 0.82721 0.84923 0.88073 0.90904 0.93081 0.94096 0.98686 1.00186 1.02754 1.05606 1.08477 1.10698 1.11289 1.13781 1.24785 1.37667 1.60325 1.65866 1.68598 22.37384 22.46154 22.55175 22.60832 31.45925 41.46551 41.49973 41.53185 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N C C C C H H H H H H H H H -0.455670 -0.315782 -0.434388 -0.357723 -0.126051 0.223936 -0.657406 -0.295327 0.220972 0.189720 0.253406 0.232563 0.316901 0.222178 0.238061 0.367242 0.377369 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O O N C C C C -0.088427 -0.315782 -0.057019 -0.040822 0.094921 0.223936 0.018282 0.164912 0.00000 -2.16694748e-01 1.54970034e+00 6.81322692e-02 7.17847198e+01 -1.62680217e+00 6.35203979e+01 -1.11024992e+00 -4.61526404e+00 4.55406099e+01 -11.2962 -2.9587 -0.0011 -0.0010 -0.0006 15.3491 38.9286 77.6512 95.0966 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 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 38.4918 77.5931 95.0828 196.9549 222.4250 245.5469 338.7328 378.6196 413.5235 455.9005 518.5190 530.5826 577.2244 629.7561 730.1801 816.2687 891.8140 963.6578 987.4815 1018.0768 1042.7393 1076.7663 1116.0594 1203.4551 1234.5948 1263.2657 1310.5314 1338.2144 1376.4758 1388.0253 1400.0250 1452.7343 1456.2940 1473.2462 1490.0057 1591.3920 2969.4561 2988.1672 3007.5555 3087.0277 3108.8899 3119.9710 3402.6070 3527.0966 3553.7993 4.1302 5.1805 4.9930 2.7301 1.4941 1.7231 4.8928 4.2197 2.5189 1.3098 1.3989 1.1536 2.6979 3.9527 3.6200 2.7374 2.4851 3.9143 3.4316 2.1657 1.8198 2.7288 2.0470 1.3650 1.3147 1.6225 1.2399 1.1837 1.3435 1.2035 1.1408 1.1237 1.0710 1.1068 1.8544 6.0709 1.0833 1.0369 1.0656 1.0984 1.1009 1.1009 1.0644 1.0653 1.0786 0.0036 0.0184 0.0266 0.0624 0.0435 0.0612 0.3308 0.3564 0.2538 0.1604 0.2216 0.1913 0.5296 0.9236 1.1372 1.0746 1.1645 2.1417 1.9716 1.3225 1.1658 1.8641 1.5023 1.1648 1.1806 1.5256 1.2547 1.2489 1.4998 1.3661 1.3175 1.3972 1.3383 1.4153 2.4257 9.0586 5.6278 5.4549 5.6792 6.1675 6.2693 6.3140 7.2609 7.8085 8.0263 1.2216 8.4497 1.7759 0.6106 0.1554 1.1364 44.4602 17.1099 50.2018 58.2764 92.7452 112.0621 119.2959 25.2856 11.7927 11.9328 5.5096 163.1648 55.2902 58.4655 29.2393 55.3091 51.2031 27.9461 17.2562 70.1609 2.8003 31.0971 164.3071 19.7821 25.9727 12.3595 9.2162 12.5788 141.6143 118.5620 36.7938 21.3040 50.9883 34.9084 19.2744 19.7262 53.6145 14.1486 25.5271 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 0.07 0.03 0.22 -0.03 -0.14 -0.15 -0.02 0.12 -0.10 0.03 0.00 0.16 0.00 -0.05 -0.01 0.00 -0.06 0.01 -0.04 0.11 -0.23 0.02 -0.03 0.11 -0.04 -0.23 -0.05 -0.08 0.06 -0.41 -0.05 0.10 -0.25 -0.02 0.31 -0.20 0.06 0.10 0.30 0.05 0.04 0.28 0.01 -0.24 0.08 -0.03 -0.04 0.03 -0.08 0.05 -0.24 0.01 0.01 -0.14 0.14 0.05 0.30 -0.14 0.14 -0.27 -0.03 -0.09 0.05 -0.02 0.01 -0.01 0.03 -0.02 0.14 0.04 0.00 -0.05 -0.02 -0.10 0.03 -0.13 0.03 0.00 -0.01 -0.01 0.04 0.00 0.04 -0.18 0.18 -0.04 -0.05 -0.09 -0.19 -0.10 0.04 0.01 0.29 0.00 -0.41 -0.02 0.15 0.05 0.07 -0.36 -0.01 -0.40 -0.15 -0.05 -0.05 -0.08 0.06 0.04 0.26 -0.16 -0.14 -0.01 0.15 0.22 -0.06 0.00 0.00 -0.04 0.10 0.12 0.13 -0.03 -0.12 -0.07 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