Gaussian 09 GINC-KIMIK2073 CBGUSER 000278341 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.11529999999993 0 1 AuxInfo=1/0/N:12,7,8,15,14,11,5,13,6,9,10,3,4,1,2/E:(2,3)/CRV:4.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:31OOO1O1C3C3CCC3C3CCC3CC3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s3s6;s2s4s6;s1;s11;s2;s13;s13;s7;s7;s7;s8;s8;s8;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21435.inp" -scrdir="/scratch/" chk=000278341.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 000278341 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 11 11 11 12 12 12 13 13 14 14 14 15 15 9 11 10 13 9 10 6 7 8 9 10 16 17 18 19 20 21 12 22 23 24 25 26 14 15 27 28 29 30 31 1.3754 1.4653 1.3921 1.4185 1.2134 1.2027 1.3621 1.4837 1.4901 1.4725 1.4817 1.1032 1.0981 1.1116 1.0982 1.1073 1.1032 1.5135 1.1044 1.1053 1.0958 1.099 1.1003 1.4793 1.3315 1.0977 1.1076 1.1015 1.0783 1.0778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 9 10 6 6 7 5 5 9 5 5 5 16 16 17 5 5 5 19 19 20 1 1 3 2 2 4 1 1 1 12 12 22 11 11 11 24 24 25 2 2 14 13 13 13 27 27 28 13 13 30 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 11 13 7 8 8 9 10 10 16 17 18 17 18 18 19 20 21 20 21 21 3 6 6 4 6 6 12 22 23 22 23 23 24 25 26 25 26 26 14 15 15 27 28 29 28 29 29 30 31 31 117.7992 121.6911 123.0788 120.7608 116.1602 123.0904 121.1474 115.7536 110.8609 113.1385 112.9124 107.2467 105.4059 106.8029 113.4181 111.9435 111.166 106.6407 106.948 106.3026 121.4094 110.0037 128.5763 122.3453 107.9638 129.5971 109.5137 108.6204 100.5234 112.9009 113.4168 111.0633 111.6217 111.3892 111.2813 107.8411 107.5924 106.89 115.5092 114.7463 129.6209 112.4376 110.9896 111.5708 107.5671 107.746 106.2323 123.3565 123.1239 113.5102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 11 11 9 9 9 13 13 10 10 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 10 10 5 5 9 9 1 1 1 22 22 22 23 23 23 2 2 2 15 15 15 2 2 14 14 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 9 9 11 11 11 10 10 13 13 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 3 6 12 22 23 4 6 14 15 9 10 9 10 16 17 18 16 17 18 19 20 21 19 20 21 1 3 1 3 2 4 2 4 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 30 31 30 31 -5.1794 175.9092 -78.5387 45.1762 161.8127 7.2884 -175.9199 46.5193 -137.1279 0.2421 -178.6414 -179.929 1.1875 -92.2153 147.2614 25.8005 87.9484 -32.5748 -154.0358 164.153 43.4264 -75.293 -16.0067 -136.7333 104.5473 162.1301 -16.6813 -18.9308 162.2578 -69.002 107.48 112.0366 -71.4814 -168.8985 -48.2884 70.8829 69.9405 -169.4494 -50.2781 -57.5131 63.097 -177.7317 168.4567 -71.0008 47.2687 -7.242 113.3004 -128.43 4.5318 -174.2794 -179.7426 1.4462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6936 LenP2D= 22710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 8.57D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00112 0.00314 0.00519 0.00668 0.00802 0.01272 0.01490 0.01593 0.01747 0.01778 0.02194 0.02594 0.02696 0.02979 0.03041 0.05293 0.05608 0.05657 0.05700 0.05821 0.06822 0.06959 0.07227 0.07462 0.07501 0.07573 0.07763 0.11685 0.13170 0.13755 0.15588 0.15810 0.15885 0.15990 0.16006 0.16009 0.16020 0.16030 0.16053 0.16092 0.16167 0.16201 0.16567 0.23192 0.23552 0.24287 0.24589 0.24710 0.25057 0.25321 0.25647 0.27273 0.27935 0.30952 0.31678 0.32386 0.32567 0.33075 0.33102 0.33260 0.33346 0.33412 0.33503 0.33569 0.33671 0.33788 0.33840 0.33895 0.33956 0.34024 0.34208 0.34775 0.34869 0.36228 0.36329 0.36745 0.38465 0.39334 0.43778 0.48045 0.48944 0.59561 0.61029 0.71279 0.94383 1.01721 RFO step: Lambda=-6.74040552D-08. 1 2 3 0.00211372 0.00000325 0.00000000 0.00000299 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.64576 2.82450 2.66505 2.72634 2.37501 2.36539 2.60753 2.86143 2.86382 2.82591 2.82953 2.09415 2.08992 2.07595 2.08922 2.07737 2.09378 2.89399 2.08646 2.08244 2.08998 2.08571 2.08379 2.85048 2.55638 2.08257 2.08454 2.08963 2.06597 2.06514 2.03200 2.10989 2.15305 2.14201 1.98813 2.13448 2.11465 2.03394 1.91087 1.91322 1.98372 1.86504 1.86359 1.92312 1.91526 1.98577 1.91184 1.91532 1.86702 1.86438 2.14126 1.92480 2.21673 2.15313 1.91307 2.21565 1.93438 1.89345 1.80772 1.94375 1.95585 1.92334 1.91448 1.93553 1.93319 1.88890 1.88836 1.90222 2.02805 2.02963 2.22087 1.91698 1.93958 1.92346 1.90384 1.90067 1.87849 2.11605 2.09946 2.06767 0.05816 -3.11195 -1.51731 0.62188 2.66535 0.26670 -2.92680 0.84419 -2.39313 0.00354 -3.12155 -3.13877 0.01932 -1.76616 2.47642 0.31589 1.37610 -0.66451 -2.82504 2.49345 0.34009 -1.74498 -0.64881 -2.80216 1.39595 -2.55061 0.56092 0.57520 -2.59645 -2.35681 0.73054 0.80037 -2.39547 -3.04937 -0.96392 1.15051 1.12413 -3.07361 -0.95917 -1.03940 1.04604 -3.12271 2.92543 -1.24946 0.83139 -0.10829 2.00000 -2.20234 0.08774 -3.05069 3.12138 -0.01705 -0.00006 0.00001 0.00002 -0.00002 0.00003 0.00001 -0.00004 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00006 0.00000 0.00006 -0.00008 0.00004 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00004 0.00001 -0.00005 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00003 0.00009 -0.00006 0.00005 0.00002 0.00004 0.00005 0.00004 0.00002 -0.00002 0.00000 0.00000 0.00003 0.00005 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00002 0.00003 0.00002 0.00009 0.00002 0.00000 0.00004 -0.00005 -0.00021 -0.00001 0.00022 0.00000 -0.00005 -0.00002 0.00006 0.00009 -0.00008 -0.00024 0.00009 0.00002 0.00000 -0.00003 0.00017 0.00007 0.00009 -0.00016 0.00001 0.00003 -0.00004 -0.00026 0.00002 0.00015 -0.00001 0.00008 0.00002 0.00003 0.00002 -0.00001 0.00002 0.00000 -0.00006 0.00000 0.00006 -0.00005 0.00002 0.00002 -0.00002 -0.00005 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00007 -0.00020 -0.00102 -0.00119 -0.00108 0.00027 0.00017 -0.00012 -0.00012 -0.00005 0.00014 0.00021 0.00041 0.00000 -0.00005 0.00011 -0.00025 -0.00029 -0.00014 -0.00259 -0.00247 -0.00276 -0.00235 -0.00223 -0.00251 -0.00079 -0.00106 -0.00098 -0.00125 0.00053 0.00042 0.00072 0.00061 0.00020 0.00026 0.00019 0.00036 0.00042 0.00035 0.00028 0.00034 0.00027 0.00092 0.00089 0.00091 0.00091 0.00089 0.00090 0.00002 -0.00004 0.00003 -0.00003 -0.00013 0.00001 0.00003 -0.00006 0.00000 -0.00002 -0.00005 0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00011 0.00000 -0.00006 0.00005 -0.00002 0.00016 -0.00014 0.00006 0.00008 -0.00005 0.00006 -0.00008 -0.00007 0.00007 -0.00011 -0.00002 -0.00003 -0.00008 0.00018 0.00011 -0.00004 -0.00006 -0.00002 -0.00009 0.00012 -0.00005 -0.00004 -0.00002 0.00001 0.00005 0.00004 0.00013 -0.00003 -0.00009 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00002 0.00004 -0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00010 0.00024 -0.00008 -0.00013 -0.00011 -0.00023 -0.00004 -0.00005 -0.00017 0.00026 -0.00020 0.00055 0.00008 0.00147 0.00131 0.00137 0.00120 0.00104 0.00111 -0.00157 -0.00150 -0.00164 -0.00131 -0.00123 -0.00138 -0.00064 -0.00049 -0.00019 -0.00004 0.00095 0.00114 0.00051 0.00070 0.00003 0.00010 0.00000 0.00010 0.00017 0.00007 0.00001 0.00007 -0.00002 0.00042 0.00047 0.00047 0.00056 0.00060 0.00061 -0.00009 0.00007 -0.00022 -0.00006 -0.00024 0.00003 0.00012 -0.00011 0.00005 0.00000 0.00000 0.00006 0.00004 0.00005 -0.00005 0.00000 -0.00002 0.00003 0.00007 -0.00004 -0.00002 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00003 0.00001 0.00004 0.00000 0.00000 0.00003 0.00002 0.00001 0.00010 0.00013 0.00001 -0.00002 0.00001 -0.00023 0.00015 0.00008 0.00007 0.00003 -0.00007 0.00012 0.00001 -0.00015 -0.00017 -0.00003 0.00000 -0.00003 -0.00011 0.00035 0.00018 0.00004 -0.00022 -0.00001 -0.00006 0.00007 -0.00030 -0.00002 0.00013 0.00000 0.00013 0.00006 0.00016 -0.00001 -0.00010 0.00003 0.00000 -0.00007 0.00003 0.00004 -0.00008 0.00002 0.00003 0.00000 -0.00001 -0.00004 0.00000 0.00002 0.00001 -0.00004 0.00016 0.00004 -0.00110 -0.00132 -0.00119 0.00005 0.00013 -0.00016 -0.00029 0.00021 -0.00007 0.00076 0.00049 0.00147 0.00126 0.00148 0.00096 0.00075 0.00097 -0.00416 -0.00397 -0.00440 -0.00366 -0.00346 -0.00389 -0.00143 -0.00155 -0.00117 -0.00128 0.00148 0.00156 0.00122 0.00130 0.00023 0.00036 0.00019 0.00046 0.00059 0.00043 0.00029 0.00041 0.00025 0.00134 0.00136 0.00138 0.00147 0.00149 0.00150 -0.00007 0.00004 -0.00019 -0.00009 2.64552 2.82453 2.66518 2.72623 2.37506 2.36539 2.60752 2.86149 2.86386 2.82596 2.82948 2.09414 2.08991 2.07598 2.08929 2.07733 2.09376 2.89400 2.08645 2.08241 2.08999 2.08572 2.08382 2.85049 2.55642 2.08257 2.08454 2.08966 2.06599 2.06516 2.03211 2.11002 2.15305 2.14200 1.98813 2.13426 2.11480 2.03402 1.91094 1.91325 1.98365 1.86516 1.86360 1.92298 1.91509 1.98574 1.91184 1.91528 1.86691 1.86473 2.14144 1.92484 2.21650 2.15313 1.91301 2.21572 1.93408 1.89342 1.80786 1.94374 1.95598 1.92340 1.91464 1.93551 1.93308 1.88893 1.88836 1.90215 2.02808 2.02968 2.22079 1.91699 1.93960 1.92346 1.90383 1.90064 1.87849 2.11607 2.09947 2.06763 0.05833 -3.11191 -1.51841 0.62057 2.66416 0.26674 -2.92667 0.84403 -2.39342 0.00375 -3.12162 -3.13801 0.01980 -1.76469 2.47768 0.31737 1.37706 -0.66375 -2.82407 2.48929 0.33613 -1.74937 -0.65246 -2.80562 1.39206 -2.55204 0.55938 0.57404 -2.59773 -2.35533 0.73210 0.80159 -2.39416 -3.04914 -0.96357 1.15070 1.12460 -3.07301 -0.95875 -1.03912 1.04645 -3.12247 2.92678 -1.24810 0.83276 -0.10682 2.00149 -2.20084 0.08768 -3.05065 3.12119 -0.01714 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000016 0.008445 0.002114 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.628725e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 11 11 11 12 12 12 13 13 14 14 14 15 15 9 11 10 13 9 10 6 7 8 9 10 16 17 18 19 20 21 12 22 23 24 25 26 14 15 27 28 29 30 31 1.4001 1.4947 1.4103 1.4427 1.2568 1.2517 1.3798 1.5142 1.5155 1.4954 1.4973 1.1082 1.1059 1.0985 1.1056 1.0993 1.108 1.5314 1.1041 1.102 1.106 1.1037 1.1027 1.5084 1.3528 1.102 1.1031 1.1058 1.0933 1.0928 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 9 10 6 6 7 5 5 9 5 5 5 16 16 17 5 5 5 19 19 20 1 1 3 2 2 4 1 1 1 12 12 22 11 11 11 24 24 25 2 2 14 13 13 13 27 27 28 13 13 30 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 11 13 7 8 8 9 10 10 16 17 18 17 18 18 19 20 21 20 21 21 3 6 6 4 6 6 12 22 23 22 23 23 24 25 26 25 26 26 14 15 15 27 28 29 28 29 29 30 31 31 116.4251 120.888 123.3604 122.7284 113.9112 122.297 121.1605 116.5362 109.485 109.6194 113.6586 106.8587 106.7759 110.1869 109.7365 113.7762 109.5404 109.7395 106.9725 106.821 122.6853 110.2826 127.009 123.3655 109.6111 126.9474 110.832 108.4865 103.5749 111.3685 112.0618 110.1992 109.6916 110.8974 110.7634 108.2261 108.1948 108.9893 116.1987 116.2893 127.2464 109.8348 111.1295 110.2061 109.0818 108.9006 107.6296 121.2407 120.2902 118.4688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 11 11 9 9 9 13 13 10 10 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 10 10 5 5 9 9 1 1 1 22 22 22 23 23 23 2 2 2 15 15 15 2 2 14 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 9 9 11 11 11 10 10 13 13 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 3 6 12 22 23 4 6 14 15 9 10 9 10 16 17 18 16 17 18 19 20 21 19 20 21 1 3 1 3 2 4 2 4 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 30 31 30 3.3326 -178.3016 -86.9353 35.6311 152.7131 15.2805 -167.6933 48.3687 -137.1164 0.2029 -178.8518 -179.8385 1.1067 -101.1934 141.8885 18.0992 78.8448 -38.0733 -161.8626 142.8639 19.4859 -99.98 -37.1739 -160.5519 79.9822 -146.1391 32.1385 32.9568 -148.7656 -135.0353 41.8568 45.8578 -137.2501 -174.716 -55.2288 65.9194 64.4081 -176.1046 -54.9565 -59.5535 59.9337 -178.9182 167.615 -71.5889 47.6349 -6.2047 114.5914 -126.1848 5.0273 -174.7917 178.8421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:12,7,8,15,14,11,5,13,6,9,10,3,4,1,2/E:(2,3)/CRV:4.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:31OOO1O1C3C3CCC3C3CCC3CC3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s3s6;s2s4s6;s1;s11;s2;s13;s13;s7;s7;s7;s8;s8;s8;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.332725 0.000000 2.259108 4.516748 0.000000 3.098138 2.275034 4.282271 0.000000 3.605309 2.974414 2.994254 3.403775 0.000000 2.333627 2.324976 2.422579 2.431792 1.362057 0.000000 4.291741 4.352695 2.868963 4.757632 1.483678 2.502484 0.000000 4.788559 3.024849 4.473337 3.675164 1.490095 2.480257 2.524105 0.000000 1.375425 3.367069 1.213374 3.190328 2.492708 1.472533 2.975802 3.859387 0.000000 2.622991 1.392050 3.653213 1.202701 2.477575 1.481698 3.865094 2.890717 2.501962 0.000000 1.465297 4.743273 2.705768 4.355575 4.893368 3.706637 5.312453 6.177733 2.432850 4.056353 0.000000 2.432984 5.590404 3.177992 4.568611 5.501353 4.333426 5.893344 6.765991 3.106427 4.612004 1.513512 0.000000 4.299759 1.418547 5.815179 2.790839 4.341853 3.683418 5.748403 4.135166 4.624246 2.454555 5.587066 6.386673 0.000000 4.210521 2.451127 6.119070 2.854621 5.275160 4.312438 6.663710 5.314178 4.911833 2.962434 5.258821 5.918128 1.479298 0.000000 5.508356 2.316604 6.825882 3.895581 4.920630 4.580719 6.283028 4.353614 5.681622 3.506271 6.825199 7.679862 1.331547 2.544324 0.000000 4.593593 4.583919 3.255929 5.419996 2.141059 3.052920 1.103219 3.028433 3.397417 4.383847 5.546121 6.347151 5.960970 6.945416 6.397902 0.000000 5.299057 5.101697 3.789049 5.383862 2.165081 3.365862 1.098108 2.673611 3.962626 4.600647 6.318831 6.769284 6.442631 7.435203 6.853655 1.772369 0.000000 3.992418 4.873304 2.114907 4.940809 2.172820 2.705838 1.111601 3.452822 2.630749 4.164671 4.773175 5.208124 6.284326 7.004321 6.990048 1.761906 1.774045 0.000000 5.681845 3.945391 5.092667 4.773216 2.174239 3.396490 2.620883 1.098240 4.656067 3.959865 7.023169 7.658959 5.005922 6.279276 5.021322 2.916219 2.443443 3.686548 0.000000 4.824045 2.332194 4.977372 3.506663 2.163228 2.727874 3.370974 1.107266 4.160604 2.675066 6.270413 6.990546 3.252509 4.568825 3.298515 3.658004 3.683990 4.284982 1.768796 0.000000 5.185815 3.470052 4.904429 3.505404 2.150459 2.915366 3.159832 1.103178 4.287943 3.068104 6.563353 6.932498 4.410814 5.470312 4.653406 3.890866 3.100975 3.929872 1.769033 1.768847 0.000000 2.097703 5.269411 2.474290 5.160606 5.005329 4.014364 5.133276 6.392158 2.613254 4.673373 1.104445 2.193508 6.243969 6.088716 7.400705 5.213603 6.152026 4.501164 7.111599 6.565410 6.894473 0.000000 1.990091 4.823028 3.706939 4.623042 5.559704 4.309240 6.122564 6.728243 3.240901 4.367313 1.105330 2.200494 5.431447 4.904350 6.670951 6.269385 7.163299 5.701908 7.603993 6.648939 7.146669 1.821825 0.000000 3.391007 6.583589 4.070961 5.585158 6.563284 5.406661 6.875865 7.850332 4.129945 5.665307 2.171112 1.095797 7.304083 6.713878 8.609602 7.274710 7.752922 6.127742 8.729044 8.063164 8.027273 2.621181 2.551468 0.000000 2.617654 5.329881 3.739518 3.973547 5.565756 4.325963 6.184907 6.671260 3.385289 4.283269 2.170698 1.099048 5.965794 5.355180 7.283461 6.747588 7.011602 5.616185 7.647457 6.829201 6.701832 3.102308 2.583834 1.773877 0.000000 2.793269 5.855360 2.702467 4.739443 5.198942 4.207742 5.393862 6.517502 2.958281 4.745008 2.170306 1.100301 6.809520 6.522985 8.057500 5.936956 6.172591 4.583889 7.342576 6.912221 6.632444 2.498208 3.112998 1.772080 1.766706 0.000000 5.229313 3.392599 7.194194 3.867227 6.298660 5.390092 7.695914 6.217152 5.990878 4.035377 6.179868 6.836546 2.152392 1.097691 2.750437 7.932910 8.448617 8.076395 7.133199 5.380111 6.354708 7.016608 5.699694 7.556335 6.236960 7.509744 0.000000 4.202458 2.833939 6.049690 2.293896 5.297238 4.282899 6.708565 5.353434 4.865393 2.846759 5.220938 5.600884 2.142142 1.107562 3.222862 7.155225 7.417639 6.967645 6.390269 4.757277 5.303684 6.154532 4.979261 6.409104 4.878766 6.153166 1.779187 0.000000 3.565996 2.671034 5.655704 3.121145 5.319615 4.207985 6.589582 5.639695 4.492629 3.074022 4.437809 5.217374 2.144689 1.101479 3.298292 6.796013 7.472222 6.804032 6.605243 4.983747 5.921470 5.255116 3.946566 5.934045 4.760754 5.930900 1.776298 1.766913 0.000000 5.853563 2.549321 6.851264 4.324991 4.601490 4.563930 5.867907 3.821039 5.791465 3.750916 7.233336 8.131950 2.124759 3.519414 1.078274 5.912076 6.334492 6.700578 4.301572 2.715925 4.217030 7.691920 7.195707 9.108392 7.821880 8.395741 3.822771 4.128686 4.185235 0.000000 6.388434 3.333176 7.840620 4.707599 5.995084 5.624612 7.358795 5.376799 6.677249 4.473451 7.637600 8.477301 2.122017 2.873732 1.077750 7.456022 7.913358 8.065892 6.001403 4.311670 5.610086 8.258833 7.373087 9.359390 8.020274 8.929465 2.646629 3.578157 3.698453 1.803158 0.000000 0.7201066 0.4648965 0.3128657 -10.02763 -9.96790 -9.95434 -9.94477 -9.92246 -9.89659 -9.89134 -9.88857 -9.88854 -9.88707 -1.03519 -1.02556 -0.95719 -0.94369 -0.77831 -0.72953 -0.71170 -0.67162 -0.64140 -0.63986 -0.60188 -0.58203 -0.52984 -0.49911 -0.48110 -0.45887 -0.44088 -0.42691 -0.42072 -0.41319 -0.40519 -0.39997 -0.39611 -0.39017 -0.37548 -0.36535 -0.36126 -0.36044 -0.35368 -0.34523 -0.34436 -0.33602 -0.32205 -0.31944 -0.31000 -0.29335 -0.27978 -0.25563 -0.24690 -0.23260 -0.22693 -0.21071 -0.08030 -0.05219 -0.00996 0.02819 0.06609 0.09079 0.09241 0.09966 0.10682 0.11100 0.11569 0.12611 0.13263 0.14077 0.14751 0.14915 0.15346 0.15825 0.16698 0.17272 0.17405 0.18148 0.18788 0.19290 0.20210 0.20940 0.21849 0.22386 0.23363 0.23520 0.24582 0.25153 0.25933 0.26495 0.26930 0.27930 0.29312 0.29510 0.29795 0.31302 0.31528 0.31695 0.33094 0.33390 0.34480 0.34963 0.37484 0.38411 0.38820 0.39475 0.40486 0.42979 0.43587 0.44395 0.45198 0.46878 0.47556 0.49608 0.50622 0.52348 0.53697 0.54727 0.56266 0.57648 0.59311 0.60045 0.63823 0.66739 0.70349 0.72421 0.74578 0.76195 0.82247 0.83971 0.85204 0.87450 0.87954 0.88909 0.89453 0.90231 0.91743 0.92139 0.94520 0.95365 0.97239 0.99778 1.02013 1.04242 1.06313 1.07976 1.09711 1.10465 1.10905 1.11825 1.13627 1.14479 1.15591 1.18402 1.21541 1.22936 1.25670 1.27633 1.28543 1.28966 1.32771 1.39489 1.67892 1.71079 1.74940 1.77577 22.32136 22.37605 22.49469 22.56683 22.58347 22.62398 22.62596 22.63431 22.64489 22.69247 22.76252 41.51876 41.53474 41.54855 41.56873 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80366 -18.79807 -18.76596 -18.75617 -10.03404 -10.02763 -9.96790 -9.95434 -9.94477 -9.92246 -9.89659 -9.89134 -9.88857 -9.88854 -9.88707 -1.03519 -1.02556 -0.95719 -0.94369 -0.77831 -0.72953 -0.71170 -0.67162 -0.64140 -0.63986 -0.60188 -0.58203 -0.52984 -0.49911 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3.834982 0.000000 3.689487 2.344656 4.819211 0.000000 3.607846 3.547688 3.052948 3.069008 0.000000 2.376556 2.376627 2.465442 2.462085 1.379845 0.000000 4.258769 4.826654 2.959759 4.549272 1.514201 2.548465 0.000000 4.858789 4.126455 4.547558 2.996960 1.515469 2.542000 2.539615 0.000000 1.400075 2.835871 1.256800 3.642759 2.518975 1.495410 3.011522 3.928789 0.000000 2.754590 1.410286 3.692196 1.251712 2.506803 1.497320 3.924953 2.974072 2.545373 0.000000 1.494660 4.023753 2.759132 5.147044 4.910016 3.766634 5.272747 6.261460 2.461052 4.206775 0.000000 2.491456 5.307260 3.321320 5.980677 5.412931 4.517728 5.477296 6.795067 3.242979 5.180747 1.531435 0.000000 3.791657 1.442718 5.162505 2.861901 4.880896 3.738390 6.227384 5.242308 4.144133 2.481805 4.780837 6.120909 0.000000 3.917278 2.505647 5.801461 3.009533 5.511075 4.332128 6.865257 5.858594 4.658552 3.023912 4.816275 5.979451 1.508411 0.000000 4.894893 2.374922 5.957136 3.958520 5.760821 4.720673 7.068732 6.023157 5.103637 3.568877 5.741015 7.177814 1.352779 2.564249 0.000000 4.903984 5.161202 3.233711 5.180047 2.154132 3.141744 1.108176 2.948084 3.540183 4.462789 5.835001 6.161134 6.580020 7.414574 7.243835 0.000000 5.082239 5.672117 3.972671 4.986863 2.154178 3.360826 1.105940 2.642205 3.956158 4.603237 6.115603 6.141460 7.018096 7.545655 7.908460 1.778207 0.000000 3.811561 5.002386 2.313703 4.977689 2.198779 2.738786 1.098547 3.490349 2.632242 4.221863 4.586204 4.609937 6.410532 6.959000 7.311047 1.771328 1.807876 0.000000 5.712206 4.931941 5.007691 4.034650 2.156503 3.361341 2.639360 1.105566 4.622299 3.930865 7.045756 7.558721 6.077819 6.832565 6.710397 2.682626 2.596941 3.722040 0.000000 4.983440 3.637463 4.996052 2.411268 2.201911 2.733693 3.488784 1.099299 4.217955 2.595982 6.443089 7.164472 4.556732 5.221980 5.243315 3.806847 3.725200 4.367702 1.803244 0.000000 5.224689 4.795787 5.144497 3.198380 2.155805 3.128203 2.958466 1.107980 4.457673 3.480857 6.628762 6.976659 5.811779 6.180176 6.718026 3.594927 2.697193 3.823085 1.779058 1.772290 0.000000 2.121225 4.202625 2.443427 5.669948 5.081811 4.002129 5.303867 6.495152 2.573800 4.579966 1.104106 2.190098 5.044006 5.360740 5.806246 5.669858 6.249312 4.591639 7.154615 6.694245 7.008220 0.000000 2.054645 4.103733 3.753576 5.315664 5.653819 4.394144 6.202462 6.893375 3.279307 4.483201 1.101980 2.197135 4.529032 4.351421 5.456755 6.777290 7.036856 5.597172 7.748806 6.928446 7.242929 1.809317 0.000000 3.444565 6.169644 4.134860 7.006689 6.471916 5.561076 6.464557 7.877171 4.217845 6.185557 2.170228 1.105970 6.882848 6.705648 7.861905 7.082013 7.138926 5.541649 8.616598 8.237464 8.078264 2.556561 2.534307 0.000000 2.721571 5.476018 3.996398 5.764168 5.526264 4.660079 5.707890 6.780895 3.639998 5.170810 2.183871 1.103711 6.185577 5.805005 7.358318 6.534676 6.234343 4.922746 7.632165 7.130245 6.801372 3.106891 2.553847 1.790229 0.000000 2.803711 5.574092 2.850674 6.138323 5.008112 4.348852 4.793023 6.443218 3.070415 5.297334 2.181412 1.102696 6.584617 6.606083 7.627239 5.445691 5.412226 3.821754 7.096335 6.962220 6.624042 2.511342 3.109657 1.789054 1.796150 0.000000 4.866847 3.423260 6.772186 4.012800 6.589001 5.409785 7.949323 6.883597 5.675081 4.089085 5.587623 6.775087 2.148932 1.102048 2.703826 8.464929 8.640537 8.037427 7.834379 6.177787 7.208052 6.096331 4.963494 7.396024 6.597846 7.489723 0.000000 4.255943 2.891346 6.119964 2.452184 5.313826 4.304377 6.729226 5.442414 4.898464 2.913239 5.337890 6.331966 2.166038 1.103092 3.250404 7.360345 7.271104 6.924292 6.458785 4.771597 5.605724 5.986316 4.988669 7.151577 6.011388 6.883024 1.796153 0.000000 3.201739 2.707280 5.315592 3.333709 5.458823 4.182734 6.677845 6.047299 4.200543 3.141729 3.920010 5.015053 2.156455 1.105785 3.300805 7.301783 7.378898 6.602766 7.055807 5.590324 6.321127 4.577253 3.364301 5.689729 4.810710 5.731294 1.796320 1.782814 0.000000 5.178137 2.585596 5.806228 4.354246 5.641488 4.729905 6.855014 5.899740 5.120905 3.799330 6.015848 7.477651 2.135252 3.547434 1.093264 6.864318 7.738999 7.148873 6.433321 5.149183 6.730081 5.900769 5.880502 8.164829 7.783668 7.806638 3.789975 4.168463 4.190822 0.000000 5.740157 3.385461 6.966162 4.742605 6.801851 5.746307 8.135520 7.000439 6.095239 4.517836 6.479946 7.915687 2.124991 2.828705 1.092827 8.332119 8.954755 8.366602 7.704749 6.164924 7.637961 6.585054 6.043225 8.531775 8.045969 8.460921 2.519293 3.534687 3.642383 1.878437 0.000000 0.6150384 0.4861105 0.3168243 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= 177 177 177 177 177 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6909 LenP2D= 22511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.13D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 178 178 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -728.288762574537 -728.419118923142 -0.130356348604 -728.484936453725 -0.065817530583 -728.011379336814 0.473557116911 -728.673012375880 -0.661633039067 -728.703340119625 -0.030327743745 -728.706394861898 -0.003054742273 -728.706551508123 -0.000156646225 -728.706572016897 -0.000020508774 -728.706577806729 -0.000005789833 -728.706690152191 -0.000112345462 -728.706690191147 -0.000000038956 -728.706690432722 -0.000000241575 -728.706690509400 -0.000000076677 -728.706690536150 -0.000000026751 -728.706690536721 -0.000000000570 -728.706690536828 -0.000000000108 -728.706690536825 0.000000000003 -728.706690537 18 7.262102037022e+02 -3.790075816478e+03 1.291977688531e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.69493328e-01 -8.55976685e-02 -4.62162788e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022475185 0.004570657 -0.000616947 0.002715226 -0.006098153 -0.016627779 0.067271406 -0.016276209 -0.000642704 -0.008228350 0.031449673 0.063694745 0.000350354 -0.003116903 0.001928205 0.006272664 0.003717804 0.001887789 0.028202513 -0.000526342 0.001307899 -0.020262170 -0.008013916 -0.001327557 -0.044089681 0.006876726 0.002140749 0.008167604 -0.026970962 -0.046576418 -0.004516716 0.005643999 -0.008511869 0.005510947 0.000847743 0.009727040 0.007018025 0.002290166 0.002761387 -0.004410982 0.018803011 0.009067851 -0.020282015 -0.009038835 -0.006993129 -0.001872469 -0.002188165 -0.003924805 -0.005077821 -0.004698489 0.001208700 -0.006745231 -0.002102946 -0.002546752 0.004599884 -0.002243479 -0.000833630 0.002129392 0.000477189 0.002037248 0.000278801 -0.000220236 0.003708827 0.001295942 0.002384493 0.000268708 0.006961333 0.003098095 0.000361056 0.003148849 0.005281212 -0.002083289 -0.004282763 0.001729074 -0.000179507 0.001807209 -0.001919130 -0.000919357 -0.003856824 -0.001655844 -0.002504338 -0.000395169 -0.000800572 -0.002779994 0.002677763 0.000023756 -0.002433181 0.007518993 -0.010097018 -0.001824628 -0.009431528 0.008773601 0.001225682 0.067271406 0.014314451 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -728.725553365101 -728.725580297579 -0.000026932477 -728.725579791692 0.000000505886 -728.725580457452 -0.000000665759 -728.725580487962 -0.000000030510 -728.725580502781 -0.000000014819 -728.725580503335 -0.000000000554 -728.725580503347 -0.000000000012 -728.725580503383 -0.000000000035 -728.725580503 9 7.252465789899e+02 -3.758014503309e+03 1.276617572672e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 402653184 MDV= 263863486 LenX= 263863486 LenY= 263829921 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13241 0.85927 0.95087 0.90361 1.21423 0.97663 1.22061 0.42035 0.15701 0.43809 1.13236 0.85931 0.94733 0.90869 1.10419 1.16894 1.15707 0.30888 0.37245 0.34114 1.13253 0.85915 0.97372 0.86699 1.04985 1.29859 1.02859 0.27238 0.44582 0.32629 1.13253 0.85914 0.97523 0.86690 1.21268 1.07239 1.09056 0.34720 0.38129 0.29047 1.17457 0.81385 0.76561 0.43459 0.90329 0.89834 0.69897 -0.09633 -0.04805 0.16715 1.17427 0.81391 0.74480 0.46881 0.86059 0.90527 0.86448 -0.03559 -0.03388 0.19077 1.17418 0.81428 0.72425 0.73616 0.87218 0.94238 0.92358 0.14427 0.24926 0.19993 1.17418 0.81428 0.72456 0.73484 0.92901 0.88965 0.91858 0.20226 0.17758 0.20969 1.17461 0.81373 0.79942 0.28548 0.83495 0.83215 0.77684 0.10272 0.06749 0.13678 1.17462 0.81374 0.80056 0.30680 0.89821 0.75207 0.78732 0.10051 0.14080 0.07984 1.17445 0.81420 0.75140 0.60418 0.87457 0.76501 0.93351 0.10535 0.09636 0.13681 1.17423 0.81440 0.72784 0.67506 0.88508 0.92863 0.90409 0.15465 0.22223 0.18023 1.17460 0.81406 0.78364 0.26749 0.74491 0.79691 0.93292 -0.05036 0.05854 -0.00665 1.17417 0.81432 0.72484 0.72041 0.93617 0.90362 0.90371 0.22482 0.19215 0.17905 1.17436 0.81430 0.74668 0.59755 0.89288 0.85367 0.89403 0.23450 0.28260 0.18482 0.50222 0.25072 0.50772 0.26916 0.50688 0.22348 0.50789 0.26723 0.50829 0.22824 0.50229 0.24986 0.51008 0.25371 0.51621 0.26297 0.50718 0.27538 0.50857 0.26362 0.50856 0.24308 0.50882 0.26555 0.50306 0.22052 0.50500 0.25345 0.50802 0.25193 0.51090 0.25755 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.273071 -0.300362 -0.253920 -0.228393 0.288019 0.046573 -0.780458 -0.774632 0.175831 0.145546 -0.255844 -0.666422 0.483940 -0.773243 -0.675393 0.247058 0.223122 0.269639 0.224883 0.263470 0.247850 0.236210 0.220821 0.217432 0.227816 0.248358 0.225628 0.276412 0.241541 0.240047 0.231543 0.00000 2.53876340e-01 2.52059533e-01 1.97336587e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6453 0.6407 0.5016 1.0385 -87.8686 -72.2637 -94.0656 -3.7044 7.0293 -1.1099 -3.1360 12.4690 -9.3330 -3.7044 7.0293 -1.1099 21.0740 -15.9989 64.3036 32.4664 22.6264 18.3088 8.2388 -5.3230 21.4337 -6.9758 -2429.0741 -1804.4522 -522.0408 -26.0067 -34.0403 65.0126 118.4802 -82.3685 144.6338 -676.4641 -506.1443 -410.8843 38.0535 -47.9586 20.3118 0 -728.7255805 8.814E-9 1.848E-5 -2.3315322,9.2703625,-6.9388303,-2.7541537,5.2260901,-0.8252184 C01 [X(C11H16O4)] 0.2538763 0.2520595 0.1973366 @ 0.000028343 -0.000071015 0.000007850 -0.000037439 0.000005746 -0.000012728 0.000024738 -0.000043777 -0.000005277 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-0.000002565 -0.000004696 -0.000002252 -0.000000126 0.000000862 196.11529999999993 AuxInfo=1/0/N:12,7,8,15,14,11,5,13,6,9,10,3,4,1,2/E:(2,3)/CRV:4.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:31OOO1O1C3C3CCC3C3CCC3CC3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s3s6;s2s4s6;s1;s11;s2;s13;s13;s7;s7;s7;s8;s8;s8;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000278341 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.11529999999993 0 1 AuxInfo=1/0/N:12,7,8,15,14,11,5,13,6,9,10,3,4,1,2/E:(2,3)/CRV:4.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:31OOO1O1C3C3CCC3C3CCC3CC3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s3s6;s2s4s6;s1;s11;s2;s13;s13;s7;s7;s7;s8;s8;s8;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22694.inp" -scrdir="/scratch/" chk=000278341-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278341 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000132 0.000036 0.058158 0.017731 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.184096e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1027.4247820818 182 424 182 57 57 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:12,7,8,15,14,11,5,13,6,9,10,3,4,1,2/E:(2,3)/CRV:4.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:31OOO1O1C3C3CCC3C3CCC3CC3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s3s6;s2s4s6;s1;s11;s2;s13;s13;s7;s7;s7;s8;s8;s8;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.840904 0.000000 2.332428 3.834982 0.000000 3.689487 2.344656 4.819211 0.000000 3.607845 3.547688 3.052948 3.069008 0.000000 2.376556 2.376627 2.465443 2.462085 1.379844 0.000000 4.258768 4.826654 2.959759 4.549272 1.514202 2.548465 0.000000 4.858789 4.126456 4.547559 2.996960 1.515469 2.542000 2.539616 0.000000 1.400074 2.835872 1.256800 3.642760 2.518975 1.495410 3.011521 3.928789 0.000000 2.754590 1.410287 3.692196 1.251712 2.506802 1.497320 3.924953 2.974072 2.545373 0.000000 1.494660 4.023754 2.759131 5.147044 4.910016 3.766634 5.272746 6.261460 2.461052 4.206776 0.000000 2.491457 5.307260 3.321320 5.980677 5.412930 4.517729 5.477295 6.795067 3.242979 5.180748 1.531436 0.000000 3.791657 1.442717 5.162504 2.861900 4.880895 3.738389 6.227384 5.242307 4.144133 2.481805 4.780838 6.120909 0.000000 3.917279 2.505647 5.801461 3.009533 5.511075 4.332127 6.865257 5.858595 4.658553 3.023913 4.816275 5.979452 1.508411 0.000000 4.894893 2.374921 5.957136 3.958520 5.760821 4.720672 7.068732 6.023156 5.103637 3.568877 5.741015 7.177814 1.352779 2.564248 0.000000 4.903984 5.161201 3.233711 5.180047 2.154132 3.141744 1.108175 2.948084 3.540183 4.462788 5.835001 6.161133 6.580019 7.414574 7.243834 0.000000 5.082238 5.672117 3.972672 4.986864 2.154179 3.360827 1.105941 2.642205 3.956158 4.603237 6.115603 6.141460 7.018096 7.545656 7.908460 1.778207 0.000000 3.811560 5.002387 2.313704 4.977689 2.198779 2.738786 1.098547 3.490349 2.632242 4.221863 4.586204 4.609937 6.410532 6.959000 7.311047 1.771329 1.807875 0.000000 5.712207 4.931941 5.007691 4.034651 2.156504 3.361342 2.639361 1.105567 4.622300 3.930865 7.045756 7.558722 6.077819 6.832566 6.710397 2.682626 2.596942 3.722040 0.000000 4.983440 3.637463 4.996053 2.411268 2.201911 2.733694 3.488785 1.099299 4.217956 2.595982 6.443090 7.164473 4.556732 5.221980 5.243315 3.806847 3.725200 4.367703 1.803244 0.000000 5.224688 4.795787 5.144497 3.198380 2.155805 3.128203 2.958466 1.107980 4.457673 3.480857 6.628762 6.976658 5.811778 6.180177 6.718026 3.594927 2.697193 3.823085 1.779058 1.772290 0.000000 2.121224 4.202625 2.443427 5.669948 5.081811 4.002129 5.303867 6.495151 2.573799 4.579966 1.104105 2.190098 5.044006 5.360739 5.806245 5.669857 6.249312 4.591639 7.154615 6.694245 7.008219 0.000000 2.054644 4.103733 3.753575 5.315664 5.653818 4.394143 6.202461 6.893374 3.279307 4.483201 1.101980 2.197136 4.529032 4.351420 5.456754 6.777290 7.036856 5.597171 7.748806 6.928446 7.242928 1.809317 0.000000 3.444565 6.169645 4.134859 7.006689 6.471916 5.561076 6.464556 7.877171 4.217845 6.185558 2.170227 1.105970 6.882848 6.705648 7.861905 7.082012 7.138926 5.541648 8.616599 8.237464 8.078263 2.556561 2.534308 0.000000 2.721570 5.476018 3.996398 5.764168 5.526264 4.660079 5.707890 6.780895 3.639997 5.170810 2.183871 1.103711 6.185577 5.805005 7.358318 6.534676 6.234343 4.922746 7.632165 7.130245 6.801371 3.106891 2.553846 1.790229 0.000000 2.803711 5.574093 2.850674 6.138323 5.008112 4.348853 4.793023 6.443218 3.070415 5.297334 2.181412 1.102695 6.584617 6.606084 7.627239 5.445691 5.412226 3.821754 7.096335 6.962221 6.624042 2.511342 3.109657 1.789054 1.796150 0.000000 4.866847 3.423260 6.772186 4.012800 6.589001 5.409784 7.949323 6.883597 5.675081 4.089085 5.587624 6.775087 2.148932 1.102048 2.703826 8.464929 8.640538 8.037427 7.834379 6.177787 7.208052 6.096331 4.963494 7.396024 6.597846 7.489724 0.000000 4.255943 2.891346 6.119963 2.452183 5.313825 4.304376 6.729226 5.442414 4.898463 2.913239 5.337891 6.331966 2.166038 1.103093 3.250404 7.360345 7.271104 6.924291 6.458785 4.771596 5.605723 5.986315 4.988669 7.151578 6.011388 6.883024 1.796153 0.000000 3.201739 2.707280 5.315591 3.333708 5.458822 4.182733 6.677845 6.047299 4.200543 3.141729 3.920010 5.015054 2.156455 1.105784 3.300805 7.301782 7.378898 6.602766 7.055807 5.590324 6.321127 4.577253 3.364300 5.689729 4.810709 5.731295 1.796320 1.782814 0.000000 5.178137 2.585595 5.806228 4.354246 5.641487 4.729904 6.855014 5.899740 5.120905 3.799330 6.015848 7.477651 2.135252 3.547434 1.093264 6.864317 7.738999 7.148873 6.433321 5.149183 6.730081 5.900769 5.880501 8.164829 7.783667 7.806638 3.789975 4.168463 4.190821 0.000000 5.740157 3.385460 6.966162 4.742605 6.801851 5.746306 8.135520 7.000438 6.095239 4.517836 6.479946 7.915687 2.124991 2.828704 1.092827 8.332118 8.954755 8.366602 7.704749 6.164924 7.637961 6.585054 6.043225 8.531775 8.045969 8.460921 2.519292 3.534687 3.642382 1.878437 0.000000 C11H16O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:12,7,8,15,14,11,5,13,6,9,10,3,4,1,2/E:(2,3)/CRV:4.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:31OOO1O1C3C3CCC3C3CCC3CC3HHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s3s6;s2s4s6;s1;s11;s2;s13;s13;s7;s7;s7;s8;s8;s8;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6150384 0.4861105 0.3168243 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= 7503 NPrTT= 38038 LenC2= 6909 LenP2D= 22511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.13D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -728.305205477963 -728.419131427743 -0.113925949780 -728.435174068974 -0.016042641231 -728.056248170185 0.378925898789 -728.706534508754 -0.650286338570 -728.722161433290 -0.015626924535 -728.725279556645 -0.003118123356 -728.725461999798 -0.000182443152 -728.725487262527 -0.000025262730 -728.725495512272 -0.000008249744 -728.725518723660 -0.000023211388 -728.725518269083 0.000000454577 -728.725519038924 -0.000000769840 -728.725519035398 0.000000003526 -728.725519095613 -0.000000060216 -728.725519096994 -0.000000001381 -728.725519097108 -0.000000000113 -728.725519097118 -0.000000000010 -728.725519097111 0.000000000007 -728.725519097 19 7.252468979405e+02 -3.758015190387e+03 1.276617991267e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 402653184 MDV= 263863182 LenX= 263863182 LenY= 263829617 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742811. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.42D-15 1.04D-09 XBig12= 2.15D+02 5.72D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.42D-15 1.04D-09 XBig12= 9.25D+01 2.38D+00. 93 vectors produced by pass 2 Test12= 7.42D-15 1.04D-09 XBig12= 3.09D-01 5.81D-02. 93 vectors produced by pass 3 Test12= 7.42D-15 1.04D-09 XBig12= 8.00D-05 1.26D-03. 52 vectors produced by pass 4 Test12= 7.42D-15 1.04D-09 XBig12= 1.13D-08 1.53D-05. 5 vectors produced by pass 5 Test12= 7.42D-15 1.04D-09 XBig12= 1.25D-12 8.96D-08. 2 vectors produced by pass 6 Test12= 7.42D-15 1.04D-09 XBig12= 3.83D-16 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 431 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.673 17.554 152.567 5.029 2.566 110.398 252.875 35.680 243.871 -4.746 16.841 218.118 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1542.900S 2018-03-25T14:55:04.000+02:00 -18.80788 -18.80298 -18.76470 -18.75984 -10.03715 -10.03243 -9.97027 -9.95615 -9.95413 -9.93399 -9.90039 -9.89919 -9.89486 -9.89408 -9.89276 -1.01264 -1.00289 -0.93848 -0.92759 -0.76975 -0.72546 -0.70544 -0.67181 -0.63802 -0.63319 -0.59436 -0.58127 -0.52663 -0.49596 -0.47621 -0.45176 -0.43482 -0.42152 -0.41375 -0.40921 -0.40513 -0.39704 -0.39313 -0.38562 -0.36755 -0.36414 -0.35649 -0.35515 -0.35077 -0.34690 -0.34268 -0.33597 -0.32514 -0.32346 -0.31260 -0.29455 -0.27584 -0.25368 -0.24785 -0.23950 -0.22107 -0.20982 -0.09000 -0.06086 -0.01605 0.02040 0.05597 0.08080 0.09060 0.09562 0.10471 0.10696 0.11217 0.12159 0.12552 0.13479 0.14082 0.14605 0.15452 0.15658 0.16369 0.16593 0.17402 0.17606 0.17823 0.18858 0.19499 0.20165 0.20330 0.21410 0.22356 0.23295 0.23828 0.24513 0.25433 0.25959 0.26406 0.26777 0.27539 0.27894 0.29536 0.29875 0.31509 0.31865 0.31998 0.32436 0.33806 0.34603 0.35399 0.36131 0.36983 0.38192 0.39456 0.40331 0.43334 0.44374 0.45057 0.46601 0.46810 0.47213 0.48477 0.49414 0.52359 0.53797 0.55313 0.56393 0.56636 0.60149 0.64446 0.67787 0.68767 0.72864 0.74004 0.75306 0.79553 0.82694 0.84649 0.85464 0.86205 0.86706 0.87665 0.88637 0.91004 0.91368 0.94408 0.95139 0.97582 1.00065 1.02497 1.04763 1.07072 1.07508 1.08266 1.08877 1.09421 1.10549 1.11221 1.13819 1.14953 1.17549 1.17912 1.20007 1.22323 1.23740 1.27437 1.29773 1.33463 1.35332 1.67179 1.68453 1.73948 1.75526 22.31726 22.37767 22.48694 22.55965 22.57244 22.60143 22.61223 22.62428 22.63209 22.67276 22.73462 41.50795 41.51540 41.56229 41.56485 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.273176 -0.300394 -0.254013 -0.228458 0.288032 0.046602 -0.780546 -0.774675 0.176066 0.145642 -0.255856 -0.666270 0.483973 -0.773206 -0.675458 0.247100 0.223154 0.269650 0.224893 0.263482 0.247840 0.236188 0.220818 0.217399 0.227771 0.248309 0.225633 0.276391 0.241499 0.240044 0.231565 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O C C C C C C C C C C C -0.273176 -0.300394 -0.254013 -0.228458 0.288032 0.046602 -0.040642 -0.038460 0.176066 0.145642 0.201150 0.027210 0.483973 -0.029683 -0.203849 0.00000 -2.18635012e-01 2.67073991e-01 -2.18221614e-01 1.58672945e+02 1.75540206e+01 1.52567397e+02 5.02949320e+00 2.56566688e+00 1.10398090e+02 -9.6997 -6.2023 -5.0394 -0.0006 0.0004 0.0005 13.5263 34.7376 47.0203 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2139 34.7020 47.0096 55.8379 62.7428 70.0380 79.2450 112.9695 139.9320 141.9731 154.9715 181.5016 201.9830 213.8831 254.2945 318.6126 323.3725 336.9283 381.6474 399.0949 409.4556 442.7815 445.8242 477.1993 494.8054 528.7322 670.9971 692.8743 723.0007 743.2967 786.5070 793.0647 808.3529 822.0173 900.4974 912.2776 931.9554 953.8695 975.2507 991.4754 1006.1105 1018.5626 1058.2894 1072.8972 1081.0046 1095.4758 1154.6979 1179.4711 1200.7787 1228.2388 1271.4093 1277.7642 1354.0227 1389.6199 1389.8123 1391.7629 1399.5824 1407.3007 1445.5452 1449.9553 1454.6630 1455.9853 1460.1328 1461.7947 1467.5790 1478.2284 1485.0369 1607.9100 1622.8586 1631.4991 1683.4171 2977.5585 2982.7721 2992.5215 2992.7259 3028.8544 3050.9509 3055.7295 3081.3448 3087.7477 3092.5489 3109.3867 3118.2476 3124.6731 3125.3961 3130.6442 3238.5552 3.7342 3.2872 3.3612 2.3907 3.6695 1.6116 3.1739 3.3672 1.2404 2.7514 2.0602 1.6092 2.5994 1.3375 3.1934 3.0072 3.3108 4.0390 3.8190 6.4153 2.6133 3.1081 3.9471 2.7905 2.8200 4.0175 3.2561 2.6928 2.6416 4.0567 3.5273 4.1003 1.8036 2.7962 2.3324 1.3721 2.2083 1.3396 1.3992 3.5249 1.4783 3.6104 1.5041 2.3952 1.7639 2.1367 1.6979 5.2654 4.7342 3.2588 4.4590 1.1555 1.2810 1.2200 1.1807 1.1850 1.1827 1.2345 1.0654 1.0474 1.1067 1.0749 1.0930 1.0448 1.0785 1.0588 1.0513 9.1505 7.6898 7.8999 5.8095 1.0404 1.0406 1.0366 1.0361 1.0590 1.0949 1.0947 1.0969 1.0976 1.1035 1.1001 1.1058 1.0975 1.0630 1.0970 1.1158 0.0003 0.0023 0.0044 0.0044 0.0085 0.0047 0.0117 0.0253 0.0143 0.0327 0.0292 0.0312 0.0625 0.0361 0.1217 0.1799 0.2040 0.2701 0.3277 0.6020 0.2581 0.3590 0.4622 0.3744 0.4068 0.6617 0.8638 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