Gaussian 09 GINC-KIMIK2074 CBGUSER 000264373 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 260.59800959999984 0 1 AuxInfo=1/0/N:17,18,14,10,13,11,16,5,8,6,7,9,12,15,1,2,3,4/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3/rA:28ClFFFCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s8;s6;s9;s1s7;s7;s10s11;s2s3s4s9;s12;s13;s16s17;s5;s5;s8;s10;s11;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12585.inp" -scrdir="/scratch/" chk=000264373.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 000264373 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 35 19 19 19 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 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 3 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 16 16 17 17 18 12 15 15 15 6 7 19 20 8 10 12 13 9 21 11 15 14 22 14 23 16 17 24 25 18 26 18 27 28 1.728 1.3439 1.3451 1.3447 1.5065 1.504 1.1136 1.1128 1.403 1.4029 1.4018 1.4061 1.4007 1.0936 1.4007 1.5055 1.3972 1.0895 1.3979 1.0905 1.3984 1.3958 1.0897 1.0901 1.396 1.0906 1.4 1.0896 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 19 5 5 8 5 5 12 6 6 9 8 8 11 6 6 14 9 9 14 1 1 7 7 7 17 10 10 11 2 2 2 3 3 4 12 12 18 13 13 18 16 16 17 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 7 19 20 19 20 20 8 10 10 12 13 13 9 21 21 11 15 15 14 22 22 14 23 23 7 16 16 17 24 24 11 25 25 3 4 9 4 9 9 18 26 26 18 27 27 17 28 28 111.052 109.677 110.8623 111.8343 109.5052 103.6896 119.9669 120.4097 119.6233 122.728 119.4727 117.7992 119.8316 119.5144 120.6536 120.566 118.3918 121.0421 120.1491 120.1624 119.6884 119.3516 121.2436 119.4048 120.3943 117.5453 122.0604 120.7968 119.4049 119.797 120.4781 119.8635 119.6584 103.346 103.3874 116.4194 103.763 114.1719 114.2034 119.1249 120.2709 120.6041 120.3048 119.8481 119.847 119.9129 119.9351 120.1518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 7 7 19 19 20 20 6 6 19 19 20 20 5 5 10 10 5 5 8 8 5 5 13 13 5 5 12 12 6 6 21 21 8 8 15 15 8 8 8 11 11 11 6 6 22 22 9 9 23 23 1 1 7 7 7 7 24 24 12 12 26 26 13 13 27 27 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 9 9 9 9 11 11 11 11 15 15 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 10 8 10 8 10 12 13 12 13 12 13 9 21 9 21 14 22 14 22 1 16 1 16 17 24 17 24 11 15 11 15 14 23 14 23 2 3 4 2 3 4 11 25 11 25 10 25 10 25 18 26 18 26 18 27 18 27 17 28 17 28 16 28 16 28 -72.4308 107.715 51.6859 -128.1684 165.5932 -14.2611 101.6796 -78.1796 -21.2017 158.939 -135.5572 44.5835 -179.6728 0.5761 0.1826 -179.5684 179.6696 -0.3297 -0.1851 179.8155 -0.3086 179.7538 179.5529 -0.3847 -179.8414 0.5826 0.2924 -179.2835 -0.0758 179.968 179.6723 -0.2838 -0.0298 179.9975 179.9252 -0.0475 -179.1003 -58.735 60.4509 0.9438 121.309 -119.5051 0.08 -179.9428 -179.9206 0.0566 0.0278 -179.9494 -179.999 0.0238 -179.7294 0.1046 0.2099 -179.9561 -0.0319 -179.9165 179.5424 -0.3422 0.0644 179.9173 -179.769 0.0839 -0.1513 179.9961 179.7333 -0.1193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44958 LenC2= 7786 LenP2D= 25458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.87D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 49 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00056 0.00225 0.01434 0.01578 0.01768 0.01806 0.02021 0.02051 0.02085 0.02099 0.02110 0.02113 0.02119 0.02124 0.02135 0.02145 0.02168 0.02206 0.02279 0.02672 0.04727 0.06226 0.10043 0.10568 0.10928 0.13685 0.14175 0.14464 0.15621 0.15824 0.15963 0.15990 0.16020 0.16049 0.16468 0.19865 0.21549 0.21917 0.22051 0.22441 0.22885 0.23235 0.23813 0.24155 0.25001 0.25530 0.26824 0.28758 0.30104 0.32043 0.32305 0.32345 0.34085 0.34472 0.34743 0.34781 0.34816 0.34865 0.34893 0.34916 0.35085 0.35871 0.38405 0.40076 0.41851 0.42482 0.42663 0.42853 0.44899 0.45558 0.45941 0.46513 0.46596 0.47177 0.49729 0.53537 0.56973 RFO step: Lambda=-1.16215293D-07. 1 2 0.00118169 0.00000075 0.00000119 0.00000104 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.47155 2.67807 2.69628 2.67579 2.87875 2.88706 2.09062 2.09388 2.67723 2.67762 2.67575 2.68544 2.66762 2.06990 2.67520 2.83829 2.67208 2.07227 2.66283 2.06757 2.66156 2.66571 2.07056 2.06876 2.66892 2.06683 2.67093 2.06926 2.06915 2.01164 1.90994 1.90415 1.89270 1.89571 1.84214 2.10396 2.11073 2.06811 2.13562 2.11515 2.03156 2.10070 2.09033 2.09208 2.11017 2.08714 2.08518 2.11288 2.08280 2.08751 2.07583 2.09868 2.10861 2.09244 2.04219 2.14855 2.12585 2.06682 2.09049 2.09868 2.09426 2.09024 1.84153 1.86096 1.96880 1.84252 1.96744 1.97199 2.07677 2.09525 2.11117 2.09472 2.09154 2.09692 2.08890 2.08788 2.10640 -0.99472 2.17696 1.14341 -1.96809 -3.13230 0.03938 2.57942 -0.60798 0.43209 -2.75530 -1.56169 1.53410 -3.11126 0.04324 0.00097 -3.12772 3.11147 -0.03203 -0.00064 3.13905 -0.03070 3.10555 -3.12855 0.00770 -3.10282 0.04652 -0.00442 -3.13827 0.00071 3.10199 3.12939 -0.05253 -0.00271 -3.13270 -3.10403 0.04916 2.65103 -1.54853 0.53867 -0.53030 1.55332 -2.64267 -0.00138 3.13795 -3.14106 -0.00174 0.00303 -3.13630 3.13295 -0.00638 3.13068 -0.01112 -0.00571 3.13568 -0.00067 -3.13969 3.13307 -0.00595 0.00018 3.13973 -3.14121 -0.00167 0.00288 -3.13664 -3.14129 0.00237 -0.00001 -0.00003 0.00006 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -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 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00011 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00005 -0.00002 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00001 0.00002 0.00003 0.00003 -0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00008 0.00001 -0.00013 0.00002 -0.00002 0.00000 0.00000 0.00008 -0.00003 0.00000 0.00002 -0.00004 -0.00003 0.00004 0.00005 0.00005 0.00000 -0.00004 0.00002 0.00003 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00008 -0.00008 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00026 -0.00030 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00002 0.00002 -0.00017 0.00008 -0.00017 0.00008 0.00003 0.00014 0.00000 -0.00003 0.00003 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00003 0.00006 0.00011 0.00005 0.00010 0.00005 0.00011 -0.00092 -0.00084 -0.00091 -0.00084 -0.00093 -0.00085 0.00011 0.00018 0.00006 0.00012 -0.00007 -0.00014 -0.00002 -0.00010 0.00002 0.00005 -0.00005 -0.00002 -0.00003 -0.00005 0.00005 0.00002 -0.00004 -0.00071 -0.00011 -0.00078 -0.00001 0.00021 0.00063 0.00086 -0.00170 -0.00201 -0.00178 -0.00235 -0.00266 -0.00242 -0.00003 -0.00012 0.00004 -0.00005 0.00005 0.00014 -0.00017 -0.00009 0.00003 0.00002 0.00000 -0.00001 -0.00005 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00003 -0.00007 -0.00006 0.00008 0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00007 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00004 0.00000 0.00003 0.00003 0.00002 -0.00003 0.00000 0.00003 0.00005 -0.00006 0.00001 0.00000 0.00005 -0.00004 -0.00001 0.00007 -0.00006 -0.00002 -0.00002 0.00003 0.00001 0.00004 -0.00005 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00004 -0.00003 0.00003 0.00004 0.00004 -0.00008 -0.00002 -0.00001 0.00002 0.00003 -0.00005 -0.00002 -0.00001 0.00003 0.00000 -0.00004 0.00004 0.00042 0.00041 0.00041 0.00040 0.00041 0.00040 -0.00055 -0.00059 -0.00050 -0.00054 -0.00056 -0.00060 -0.00009 -0.00011 -0.00008 -0.00010 0.00006 0.00010 0.00005 0.00009 0.00000 0.00000 0.00004 0.00004 -0.00001 0.00002 -0.00005 -0.00002 0.00008 0.00004 0.00010 0.00006 -0.00004 -0.00002 -0.00001 0.00001 0.00043 0.00049 0.00036 0.00040 0.00045 0.00032 -0.00001 0.00006 -0.00005 0.00003 0.00001 -0.00007 -0.00001 -0.00009 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00004 0.00003 -0.00002 0.00002 0.00009 -0.00009 0.00003 -0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00002 -0.00005 -0.00002 0.00005 -0.00001 0.00003 0.00000 -0.00003 0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00002 0.00003 0.00005 0.00003 -0.00003 0.00001 0.00002 0.00012 -0.00013 0.00001 -0.00001 0.00007 -0.00006 0.00000 0.00033 -0.00035 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00005 0.00004 -0.00002 -0.00003 0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00002 -0.00013 0.00012 -0.00013 0.00001 0.00001 0.00012 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00049 0.00053 0.00046 0.00050 0.00047 0.00051 -0.00147 -0.00144 -0.00141 -0.00137 -0.00149 -0.00145 0.00002 0.00006 -0.00002 0.00002 -0.00001 -0.00005 0.00003 -0.00001 0.00002 0.00005 -0.00001 0.00002 -0.00003 -0.00003 0.00000 0.00001 0.00004 -0.00067 -0.00001 -0.00071 -0.00006 0.00019 0.00063 0.00087 -0.00127 -0.00153 -0.00142 -0.00195 -0.00221 -0.00210 -0.00005 -0.00006 -0.00001 -0.00002 0.00006 0.00007 -0.00018 -0.00018 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00002 0.00002 0.00001 3.47153 2.67809 2.69637 2.67570 2.87878 2.88705 2.09062 2.09388 2.67726 2.67760 2.67573 2.68546 2.66758 2.06988 2.67525 2.83827 2.67211 2.07227 2.66281 2.06759 2.66158 2.66569 2.07057 2.06876 2.66890 2.06683 2.67095 2.06926 2.06915 2.01160 1.90990 1.90413 1.89273 1.89576 1.84218 2.10394 2.11074 2.06813 2.13575 2.11502 2.03157 2.10069 2.09040 2.09202 2.11016 2.08748 2.08483 2.11287 2.08279 2.08752 2.07584 2.09871 2.10857 2.09248 2.04218 2.14852 2.12586 2.06678 2.09052 2.09867 2.09429 2.09023 1.84140 1.86107 1.96867 1.84253 1.96745 1.97211 2.07678 2.09525 2.11115 2.09470 2.09155 2.09693 2.08891 2.08787 2.10641 -0.99424 2.17748 1.14387 -1.96759 -3.13183 0.03989 2.57794 -0.60942 0.43068 -2.75668 -1.56318 1.53265 -3.11124 0.04330 0.00095 -3.12770 3.11146 -0.03208 -0.00061 3.13904 -0.03067 3.10559 -3.12855 0.00771 -3.10286 0.04649 -0.00442 -3.13826 0.00075 3.10132 3.12938 -0.05323 -0.00277 -3.13251 -3.10340 0.05004 2.64977 -1.55006 0.53725 -0.53225 1.55111 -2.64477 -0.00143 3.13789 -3.14108 -0.00176 0.00309 -3.13624 3.13277 -0.00656 3.13069 -0.01112 -0.00572 3.13565 -0.00070 -3.13971 3.13304 -0.00597 0.00017 3.13973 -3.14120 -0.00165 0.00291 -3.13662 -3.14127 0.00238 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000017 0.004315 0.001182 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.773294e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 16 16 17 17 18 12 15 15 15 6 7 19 20 8 10 12 13 9 21 11 15 14 22 14 23 16 17 24 25 18 26 18 27 28 1.8371 1.4172 1.4268 1.416 1.5234 1.5278 1.1063 1.108 1.4167 1.4169 1.4159 1.4211 1.4116 1.0953 1.4157 1.502 1.414 1.0966 1.4091 1.0941 1.4084 1.4106 1.0957 1.0947 1.4123 1.0937 1.4134 1.095 1.0949 -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 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 6 6 6 7 7 19 5 5 8 5 5 12 6 6 9 8 8 11 6 6 14 9 9 14 1 1 7 7 7 17 10 10 11 2 2 2 3 3 4 12 12 18 13 13 18 16 16 17 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 7 19 20 19 20 20 8 10 10 12 13 13 9 21 21 11 15 15 14 22 22 14 23 23 7 16 16 17 24 24 11 25 25 3 4 9 4 9 9 18 26 26 18 27 27 17 28 28 115.2586 109.4314 109.0998 108.4436 108.6162 105.5471 120.5483 120.9357 118.4942 122.3623 121.1894 116.3998 120.3611 119.7672 119.8676 120.9036 119.5845 119.472 121.0592 119.3354 119.6053 118.9364 120.2454 120.8147 119.8878 117.0089 123.1026 121.8023 118.4199 119.7763 120.2453 119.9925 119.7621 105.5121 106.625 112.8039 105.5686 112.7261 112.9865 118.99 120.049 120.961 120.0187 119.8362 120.1449 119.6853 119.6267 120.6879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 7 7 19 19 20 20 6 6 19 19 20 20 5 5 10 10 5 5 8 8 5 5 13 13 5 5 12 12 6 6 21 21 8 8 15 15 8 8 8 11 11 11 6 6 22 22 9 9 23 23 1 1 7 7 7 7 24 24 12 12 26 26 13 13 27 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 9 9 9 9 11 11 11 11 15 15 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 10 8 10 8 10 12 13 12 13 12 13 9 21 9 21 14 22 14 22 1 16 1 16 17 24 17 24 11 15 11 15 14 23 14 23 2 3 4 2 3 4 11 25 11 25 10 25 10 25 18 26 18 26 18 27 18 27 17 28 17 28 16 28 16 -56.9934 124.7305 65.5126 -112.7634 -179.4674 2.2565 147.7896 -34.8347 24.757 -157.8673 -89.4782 87.8975 -178.2621 2.4774 0.0554 -179.2051 178.2741 -1.8351 -0.0366 179.8542 -1.7587 177.9347 -179.2525 0.4409 -177.7786 2.6652 -0.2533 -179.8094 0.0409 177.7307 179.3007 -3.0095 -0.1555 -179.4907 -177.8479 2.8169 151.8931 -88.7244 30.8632 -30.3838 88.9988 -151.4136 -0.0792 179.791 -179.9697 -0.0995 0.1735 -179.697 179.5048 -0.3657 179.3745 -0.6369 -0.3271 179.6615 -0.0386 -179.8913 179.5116 -0.341 0.0104 179.893 -179.978 -0.0954 0.1652 -179.7161 -179.9826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.59800959999984 AuxInfo=1/0/N:17,18,14,10,13,11,16,5,8,6,7,9,12,15,1,2,3,4/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3/rA:28ClFFFCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s8;s6;s9;s1s7;s7;s10s11;s2s3s4s9;s12;s13;s16s17;s5;s5;s8;s10;s11;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.730609 0.000000 5.265645 2.109442 0.000000 5.171359 2.109761 2.116175 0.000000 3.097459 6.190653 5.326307 5.345405 0.000000 3.872074 4.848819 4.302447 4.312522 1.506502 0.000000 2.720724 6.685405 5.914502 5.438896 1.503977 2.481789 0.000000 3.671431 3.688136 2.977544 2.990978 2.519801 1.402985 3.156963 0.000000 4.954738 2.423440 2.394653 2.394781 3.806112 2.425967 4.431508 1.400663 0.000000 5.253072 5.057760 4.994224 4.993927 2.525338 1.402914 3.473879 2.425355 2.793207 0.000000 6.097853 2.825820 3.492446 3.481067 4.317368 2.810877 5.059217 2.432898 1.400652 2.426466 0.000000 1.728000 6.939976 5.929179 5.367708 2.550853 3.449025 1.401840 3.642019 4.933033 4.650503 5.840358 0.000000 4.009057 7.318608 6.893135 6.130423 2.513977 3.203290 1.406117 4.040473 5.103581 3.737644 5.460149 2.404352 0.000000 6.212515 4.223355 4.665651 4.656872 3.808962 2.426797 4.660639 2.798179 2.415685 1.397206 1.397927 5.714127 4.867308 0.000000 5.388260 1.343866 1.345089 1.344728 5.014787 3.792170 5.473325 2.496783 1.505540 4.298476 2.530473 5.653044 6.230727 3.805843 0.000000 2.678928 7.766966 6.897364 6.000086 3.840552 4.653704 2.449899 4.776394 5.942709 5.746764 6.836008 1.398444 2.800555 6.743141 6.531841 0.000000 4.502363 8.102217 7.739941 6.687804 3.804696 4.462912 2.436250 5.079209 6.077390 5.021895 6.503668 2.774870 1.395836 6.028672 7.033357 2.420406 0.000000 3.981065 8.311370 7.745112 6.631686 4.325933 5.064021 2.822213 5.392330 6.450519 5.897067 7.127132 2.409358 2.424997 6.875182 7.171867 1.396046 1.400024 0.000000 2.612083 6.366311 5.154798 5.505610 1.113569 2.153912 2.178937 2.768484 4.104245 3.293575 4.805347 2.710617 3.426465 4.472869 5.130790 4.095888 4.594774 4.863769 0.000000 4.002412 7.003239 6.241085 6.343565 1.112763 2.168360 2.148900 3.432957 4.584991 2.633206 4.827240 3.345464 2.713109 4.022586 5.909116 4.521319 4.062075 4.802196 1.750654 0.000000 2.809023 4.031270 2.850527 2.871482 2.717337 2.162414 3.094678 1.093595 2.172494 3.414438 3.426415 3.145233 4.199216 3.891750 2.701499 4.259959 5.083868 5.112491 2.659610 3.779164 0.000000 5.752781 6.121951 6.056324 6.055378 2.736324 2.165900 3.660005 3.415001 3.882675 1.089492 3.410042 4.986897 3.678241 2.155705 5.387967 6.036295 4.992643 6.033572 3.577014 2.389536 4.316436 0.000000 7.081385 2.510361 3.756955 3.738069 5.407756 3.901270 6.116020 3.427422 2.176108 3.408895 1.090491 6.858710 6.452752 2.154132 2.765838 7.796619 7.431936 8.053063 5.875740 5.893778 4.336907 4.301071 0.000000 4.879953 7.425088 7.192623 6.511281 2.705203 3.175793 2.160854 4.248339 5.164271 3.287451 5.239601 3.395126 1.089722 4.410254 6.445539 3.890232 2.155825 3.410413 3.752211 2.561432 4.656871 2.979329 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6.521327 0.000000 4.122144 6.301373 6.463417 5.070598 2.569469 3.019320 1.421075 3.397418 4.497036 3.933617 5.166726 2.411160 0.000000 6.964724 4.216752 4.509156 4.831379 3.862777 2.464645 4.902600 2.822536 2.433105 1.414005 1.409111 6.249312 4.920268 0.000000 7.242493 1.417175 1.426811 1.415970 5.070098 3.824113 5.494289 2.518364 1.501956 4.307738 2.520350 6.480099 5.426323 3.807687 0.000000 2.776426 8.374735 8.005927 6.595916 3.888183 5.013419 2.483323 5.279918 6.594918 6.186084 7.530994 1.408438 2.818555 7.344676 7.272834 0.000000 4.631203 7.130321 7.420425 5.725673 3.874597 4.404245 2.474299 4.595331 5.622906 5.320950 6.375459 2.794905 1.410632 6.234315 6.337573 2.443261 0.000000 4.100865 8.130237 8.140236 6.457964 4.393881 5.239325 2.866667 5.415026 6.580095 6.306186 7.464373 2.430331 2.445911 7.334882 7.206148 1.412329 1.413396 0.000000 2.610592 6.541313 5.614112 5.373387 1.106309 2.160070 2.151146 2.888204 4.198562 3.226499 4.844470 2.683098 3.431375 4.444851 5.274648 4.080378 4.608526 4.869251 0.000000 3.506998 6.999677 6.558700 6.188774 1.108033 2.157086 2.154666 3.454130 4.610836 2.620133 4.854542 3.078409 3.055757 4.032313 5.949829 4.341194 4.318168 4.841820 1.763172 0.000000 4.551093 4.020832 3.356271 2.512340 2.758979 2.178940 2.966675 1.095343 2.175445 3.431312 3.448179 3.798286 3.302649 3.917783 2.722695 4.699695 4.299678 4.909576 2.879016 3.823536 0.000000 5.767333 6.110263 6.070750 6.110370 2.759911 2.175481 3.939708 3.429581 3.902941 1.096598 3.437601 5.194332 4.233343 2.175774 5.404286 6.368818 5.597380 6.535615 3.450699 2.354994 4.339223 0.000000 8.358267 2.511199 3.365961 4.025869 5.471911 3.948868 6.294301 3.449014 2.182090 3.444241 1.094112 7.579930 6.139607 2.182250 2.730434 8.547771 7.281579 8.412619 5.916471 5.929211 4.348054 4.346696 0.000000 4.990351 5.666719 6.110327 4.798438 2.755695 2.679851 2.168433 3.076424 3.929435 3.303807 4.393001 3.405478 1.095694 4.116246 4.956919 3.914232 2.173841 3.437349 3.765604 3.155803 3.290135 3.665830 5.311465 0.000000 7.857333 4.872414 5.329010 5.796543 4.736065 3.452876 5.808695 3.917255 3.427704 2.178414 2.171533 7.168017 5.775743 1.094741 4.689043 8.262801 7.069450 8.216545 5.333064 4.709311 5.012499 2.503002 2.513044 4.908023 0.000000 2.874449 9.281161 8.767856 7.390876 4.752502 5.959095 3.463911 6.195692 7.529171 7.159572 8.515687 2.173163 3.912111 8.344161 8.134331 1.093719 3.441808 2.186377 4.761134 5.166341 5.532375 7.313455 9.536143 5.007781 9.271123 0.000000 5.726191 7.204114 7.806258 5.967495 4.742637 5.040461 3.459556 5.143278 5.971849 5.802333 6.636829 3.889876 2.173917 6.551940 6.604283 3.437431 1.095006 2.179720 5.563117 5.141804 4.927840 6.098225 7.443487 2.499567 7.317248 4.352142 0.000000 4.949324 8.893363 8.992680 7.176290 5.488793 6.304422 3.961591 6.407950 7.514600 7.353704 8.420320 3.423227 3.442374 8.339139 8.035406 2.173136 2.185464 1.094945 5.943053 5.913694 5.854349 7.581036 9.329532 4.347251 9.208455 2.516321 2.522120 0.000000 0.5926648 0.1855374 0.1774299 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= 204 204 204 204 204 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44958 LenC2= 7650 LenP2D= 25062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.29D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1297.68094409706 -1297.74498099132 -0.064036894265 -1297.96333228955 -0.218351298228 -1297.96985974735 -0.006527457801 -1297.99125396044 -0.021394213089 -1297.99198061249 -0.000726652045 -1297.99201056916 -0.000029956670 -1297.99201817392 -0.000007604760 -1297.99214961206 -0.000131438139 -1297.99214978550 -0.000000173446 -1297.99214980718 -0.000000021679 -1297.99214996134 -0.000000154155 -1297.99214997115 -0.000000009818 -1297.99214997164 -0.000000000484 -1297.99214997171 -0.000000000074 -1297.99214997169 0.000000000017 -1297.99214997 16 1.293914621082e+03 -5.839889512162e+03 1.856849929646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 402653184 MDV= 166264575 LenX= 166264575 LenY= 166220870 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.30285971e+00 1.46700047e+00 4.40894655e-02 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 17 9 9 9 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.021387317 -0.031590324 0.029117741 0.054461696 0.037129424 -0.029170116 0.010306122 -0.033013398 0.066151926 -0.046485854 -0.036899638 -0.045451842 -0.002069398 0.004176728 0.020559050 -0.002851050 0.001072295 0.006664697 -0.001860028 0.002690064 0.005224696 -0.001130860 -0.006632887 0.000428088 0.006421641 -0.005014497 -0.003662512 -0.001618699 0.004243516 0.000487283 0.009323910 0.002600795 -0.004991472 -0.015333673 0.016686895 -0.018699178 0.000480376 0.003302356 -0.000756938 0.003180616 0.009932481 -0.002797367 -0.018223131 0.030330552 0.008549295 -0.002958588 -0.007330056 -0.002123440 -0.005431967 0.007794346 -0.007790024 -0.006850471 -0.002902773 -0.006627175 -0.001466796 -0.000506923 -0.006713043 0.002345400 -0.000926076 -0.005584081 0.000719282 -0.001223678 0.000404157 -0.003000904 0.002741594 0.002159147 0.002877475 -0.001908417 -0.001282329 0.001179577 0.004133500 0.001015847 0.001363485 0.003053704 -0.000764886 -0.000108947 -0.002491354 0.000437930 -0.002009936 0.002404653 -0.002439302 -0.002646592 -0.001852883 -0.002346152 0.066151926 0.016288096 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1298.01776828658 -1298.01785708814 -0.000088801562 -1298.01785227982 0.000004808322 -1298.01784970136 0.000002578455 -1298.01785294090 -0.000003239536 -1298.01785291184 0.000000029053 -1298.01785298293 -0.000000071088 -1298.01785298335 -0.000000000413 -1298.01785298337 -0.000000000025 -1298.01785298338 -0.000000000012 -1298.01785298 10 1.292688249996e+03 -5.742745531510e+03 1.809063276634e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 402653184 MDV= 166264575 LenX= 166264575 LenY= 166220870 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= 21736 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97474 1.00997 1.08777 0.93102 1.80273 1.79991 1.78486 0.22752 0.22774 0.22880 0.92055 0.88476 0.69426 0.97015 0.91888 0.63520 1.13103 0.86124 1.03033 0.91211 1.30124 1.36600 1.24278 0.43619 0.47543 0.41065 1.13104 0.86124 1.03133 0.91313 1.27822 1.32840 1.29771 0.42774 0.45419 0.44253 1.13103 0.86124 1.03027 0.91356 1.31880 1.24955 1.34162 0.44893 0.40342 0.46738 1.17419 0.81411 0.71791 0.72838 0.86090 0.93982 0.90284 0.09596 0.27814 0.16441 1.17441 0.81396 0.75689 0.39197 0.87192 0.90581 0.79932 -0.07351 -0.23413 0.08119 1.17440 0.81396 0.75500 0.36694 0.84798 0.83349 0.89965 -0.01221 -0.08672 -0.17495 1.17435 0.81389 0.74869 0.60359 0.87862 0.94065 0.80055 0.08340 0.24762 0.17802 1.17429 0.81405 0.75521 0.39558 0.89490 0.89517 0.84162 -0.08256 -0.13287 0.15402 1.17441 0.81403 0.75458 0.56679 0.88988 0.91285 0.80343 0.15365 0.14064 0.23061 1.17438 0.81404 0.75285 0.57608 0.90991 0.89471 0.80743 0.19009 0.04580 0.19324 1.17450 0.81382 0.74130 0.75404 0.90979 0.86692 0.75139 0.17286 0.14642 0.02577 1.17438 0.81401 0.75270 0.55883 0.87097 0.84838 0.89402 0.15462 0.23599 0.05797 1.17441 0.81413 0.75592 0.52290 0.88048 0.93015 0.79683 0.03656 0.13509 0.15608 1.17490 0.81368 0.81397 0.37487 0.75208 0.78825 0.73897 0.09798 0.10730 0.09061 1.17438 0.81407 0.75470 0.52034 0.85880 0.85849 0.89819 0.14294 0.19472 0.01369 1.17440 0.81415 0.75536 0.52450 0.84771 0.83587 0.92483 0.07991 0.11826 0.16045 1.17442 0.81416 0.75595 0.53782 0.86476 0.83772 0.90069 0.16576 0.11703 0.06557 0.50470 0.24315 0.50898 0.24859 0.51066 0.21413 0.51526 0.24058 0.51170 0.22274 0.51418 0.23502 0.51475 0.24701 0.51149 0.23035 0.51498 0.25054 0.51460 0.24786 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 Cl F F F C C C C C C C C C C C C C C H H H H H H H H H H -0.066735 -0.166986 -0.165548 -0.165790 -0.676661 0.512172 0.582465 -0.469401 0.290608 -0.440869 -0.358534 -0.356814 -0.361872 -0.202547 0.247400 -0.230319 -0.235435 -0.233891 0.252151 0.242431 0.275209 0.244165 0.265566 0.250802 0.238244 0.258164 0.234484 0.237542 0.00000 -9.87728931e-01 1.29575433e+00 6.37082234e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5106 3.2935 0.1619 4.1444 -112.8823 -103.4926 -112.1926 9.6788 9.8518 2.1317 -3.3598 6.0299 -2.6701 9.6788 9.8518 2.1317 64.4377 27.6112 -55.2741 45.5910 2.6375 -37.2517 24.4978 9.0067 -7.2479 -11.9571 -5118.4340 -1193.6599 -1373.3236 -212.1622 630.5421 -392.1425 54.5530 545.8483 20.1215 -1000.9227 -1116.7702 -445.1490 22.9819 162.1111 -174.7992 0 -1298.017853 5.634E-9 2.231E-5 -2.4979262,4.4830836,-1.9851574,7.1959243,7.324559,1.5848822 C01 [X(C14H10Cl1F3)] -0.9877289 1.2957543 0.0637082 @ 0.000000285 -0.000001797 -0.000007959 0.000002598 0.000017139 0.000045834 0.000056394 -0.000026635 0.000016555 0.000021611 0.000011800 0.000020082 -0.000001679 0.000001055 -0.000006337 0.000009496 0.000022452 0.000018787 -0.000005559 -0.000010877 0.000007216 0.000002484 0.000012744 0.000030076 -0.000120843 -0.000054140 -0.000075662 -0.000011851 -0.000011523 0.000008028 0.000040094 -0.000014091 0.000030250 0.000004214 0.000001485 0.000004895 0.000000452 0.000002663 -0.000005802 0.000023148 -0.000006368 0.000004862 -0.000025836 0.000021561 -0.000040992 -0.000002214 0.000001130 -0.000005588 0.000000183 0.000005149 0.000000658 0.000000974 -0.000000410 0.000000262 0.000000108 -0.000004335 -0.000000157 0.000000501 -0.000003827 0.000003773 0.000008526 0.000015659 -0.000022122 -0.000002789 -0.000003139 0.000000197 -0.000003224 0.000019465 -0.000025275 0.000000446 0.000002466 0.000003119 0.000004220 -0.000002602 0.000001834 -0.000000675 -0.000001683 -0.000005359 -0.000000245 0.000004815 0.000000270 -0.000000821 0.000001846 -0.000001446 260.59800959999984 AuxInfo=1/0/N:17,18,14,10,13,11,16,5,8,6,7,9,12,15,1,2,3,4/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3/rA:28ClFFFCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s8;s6;s9;s1s7;s7;s10s11;s2s3s4s9;s12;s13;s16s17;s5;s5;s8;s10;s11;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000264373 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H10ClF3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.59800959999984 0 1 AuxInfo=1/0/N:17,18,14,10,13,11,16,5,8,6,7,9,12,15,1,2,3,4/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3/rA:28ClFFFCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s8;s6;s9;s1s7;s7;s10s11;s2s3s4s9;s12;s13;s16s17;s5;s5;s8;s10;s11;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21240.inp" -scrdir="/scratch/" chk=000264373-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 000264373 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 35 19 19 19 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 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 3 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000039 0.090649 0.032552 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.918364e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1342.9762214333 208 484 208 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.59800959999984 AuxInfo=1/0/N:17,18,14,10,13,11,16,5,8,6,7,9,12,15,1,2,3,4/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3/rA:28ClFFFCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s8;s6;s9;s1s7;s7;s10s11;s2s3s4s9;s12;s13;s16s17;s5;s5;s8;s10;s11;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.561943 0.000000 7.559911 2.264007 0.000000 6.904195 2.271915 2.263898 0.000000 3.163908 6.208525 5.672379 5.187554 0.000000 4.549418 4.851516 4.521514 4.230810 1.523367 0.000000 2.823486 6.593550 6.271440 5.233560 1.527764 2.576992 0.000000 5.030872 3.687185 3.275690 2.834017 2.553752 1.416731 3.153427 0.000000 6.429748 2.431913 2.438742 2.433490 3.851690 2.453891 4.493325 1.411645 0.000000 5.692840 5.043827 5.008887 5.042372 2.558833 1.416934 3.705536 2.435197 2.806354 0.000000 7.288829 2.828022 3.279468 3.689154 4.377831 2.854811 5.232858 2.459583 1.415653 2.447907 0.000000 1.837067 7.664012 7.119301 6.022798 2.579687 3.838659 1.415944 4.263865 5.649603 5.025399 6.521327 0.000000 4.122144 6.301372 6.463417 5.070598 2.569469 3.019320 1.421074 3.397418 4.497036 3.933617 5.166726 2.411160 0.000000 6.964724 4.216752 4.509156 4.831378 3.862777 2.464645 4.902600 2.822536 2.433105 1.414005 1.409111 6.249312 4.920268 0.000000 7.242493 1.417175 1.426811 1.415969 5.070098 3.824113 5.494288 2.518364 1.501956 4.307738 2.520351 6.480099 5.426323 3.807687 0.000000 2.776425 8.374735 8.005928 6.595917 3.888183 5.013419 2.483323 5.279918 6.594918 6.186084 7.530994 1.408439 2.818555 7.344676 7.272834 0.000000 4.631203 7.130320 7.420424 5.725673 3.874596 4.404245 2.474299 4.595331 5.622906 5.320950 6.375459 2.794906 1.410632 6.234315 6.337572 2.443261 0.000000 4.100865 8.130237 8.140237 6.457965 4.393881 5.239325 2.866667 5.415026 6.580095 6.306186 7.464373 2.430331 2.445911 7.334882 7.206148 1.412329 1.413396 0.000000 2.610592 6.541312 5.614113 5.373386 1.106310 2.160070 2.151146 2.888203 4.198562 3.226499 4.844470 2.683097 3.431374 4.444851 5.274647 4.080378 4.608525 4.869250 0.000000 3.506999 6.999676 6.558700 6.188773 1.108033 2.157085 2.154666 3.454129 4.610835 2.620132 4.854541 3.078409 3.055757 4.032312 5.949828 4.341194 4.318168 4.841820 1.763172 0.000000 4.551093 4.020831 3.356271 2.512340 2.758979 2.178940 2.966675 1.095343 2.175445 3.431312 3.448179 3.798286 3.302649 3.917783 2.722694 4.699696 4.299678 4.909577 2.879016 3.823536 0.000000 5.767334 6.110262 6.070750 6.110370 2.759911 2.175481 3.939708 3.429581 3.902941 1.096598 3.437600 5.194332 4.233343 2.175774 5.404286 6.368818 5.597380 6.535615 3.450699 2.354994 4.339223 0.000000 8.358267 2.511198 3.365960 4.025869 5.471910 3.948867 6.294300 3.449013 2.182089 3.444241 1.094112 7.579930 6.139607 2.182250 2.730434 8.547771 7.281579 8.412618 5.916471 5.929210 4.348053 4.346696 0.000000 4.990350 5.666718 6.110327 4.798437 2.755694 2.679850 2.168432 3.076423 3.929434 3.303807 4.393001 3.405478 1.095694 4.116245 4.956918 3.914231 2.173841 3.437349 3.765603 3.155803 3.290134 3.665830 5.311465 0.000000 7.857333 4.872413 5.329009 5.796542 4.736064 3.452875 5.808694 3.917255 3.427703 2.178414 2.171533 7.168017 5.775743 1.094741 4.689043 8.262801 7.069449 8.216544 5.333064 4.709310 5.012498 2.503002 2.513044 4.908022 0.000000 2.874449 9.281161 8.767856 7.390876 4.752503 5.959096 3.463912 6.195693 7.529171 7.159572 8.515687 2.173163 3.912111 8.344161 8.134331 1.093719 3.441809 2.186377 4.761134 5.166342 5.532376 7.313455 9.536143 5.007781 9.271123 0.000000 5.726190 7.204113 7.806257 5.967494 4.742636 5.040461 3.459555 5.143278 5.971849 5.802333 6.636829 3.889876 2.173917 6.551939 6.604282 3.437431 1.095006 2.179720 5.563116 5.141804 4.927840 6.098225 7.443486 2.499567 7.317247 4.352142 0.000000 4.949323 8.893363 8.992680 7.176291 5.488793 6.304422 3.961591 6.407951 7.514600 7.353704 8.420321 3.423228 3.442374 8.339139 8.035406 2.173136 2.185465 1.094946 5.943053 5.913694 5.854350 7.581037 9.329532 4.347252 9.208455 2.516321 2.522120 0.000000 C14H10ClF3 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 0 260.59800959999984 AuxInfo=1/0/N:17,18,14,10,13,11,16,5,8,6,7,9,12,15,1,2,3,4/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3/rA:28ClFFFCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s8;s6;s9;s1s7;s7;s10s11;s2s3s4s9;s12;s13;s16s17;s5;s5;s8;s10;s11;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5926649 0.1855374 0.1774299 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= 8778 NPrTT= 44958 LenC2= 7650 LenP2D= 25062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 7.29D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1297.71989959531 -1297.75288867425 -0.032989078937 -1297.99037315098 -0.237484476732 -1298.00015076244 -0.009777611459 -1298.01645352907 -0.016302766634 -1298.01758811085 -0.001134581774 -1298.01764274005 -0.000054629207 -1298.01764688508 -0.000004145024 -1298.01783579183 -0.000188906749 -1298.01783572338 0.000000068444 -1298.01783612953 -0.000000406150 -1298.01783636585 -0.000000236317 -1298.01783637917 -0.000000013319 -1298.01783638018 -0.000000001015 -1298.01783638029 -0.000000000106 -1298.01783638030 -0.000000000008 -1298.01783638 16 1.292688275439e+03 -5.742745657372e+03 1.809063324119e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953510. IVT= 151234 IEndB= 151234 NGot= 402653184 MDV= 166264235 LenX= 166264235 LenY= 166220530 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810765. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.10D-14 1.15D-09 XBig12= 3.16D+02 7.05D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.10D-14 1.15D-09 XBig12= 6.47D+01 1.08D+00. 84 vectors produced by pass 2 Test12= 1.10D-14 1.15D-09 XBig12= 3.09D-01 5.76D-02. 84 vectors produced by pass 3 Test12= 1.10D-14 1.15D-09 XBig12= 2.28D-04 1.78D-03. 72 vectors produced by pass 4 Test12= 1.10D-14 1.15D-09 XBig12= 4.69D-08 2.92D-05. 12 vectors produced by pass 5 Test12= 1.10D-14 1.15D-09 XBig12= 6.11D-12 2.14D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.15D-09 XBig12= 1.47D-15 6.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 423 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.396 19.220 144.968 -20.391 5.320 131.724 321.068 32.504 279.688 -58.463 9.213 258.270 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1645.500S 2018-02-27T03:30:43.000+01:00 -100.71044 -24.30438 -24.30425 -24.29722 -10.15217 -9.97513 -9.95184 -9.94275 -9.94198 -9.93613 -9.93425 -9.93264 -9.93193 -9.92785 -9.92523 -9.92492 -9.92284 -9.92173 -9.18945 -7.01497 -7.00162 -7.00127 -1.18631 -1.11294 -1.10502 -0.82168 -0.81232 -0.76737 -0.74795 -0.72390 -0.69774 -0.67796 -0.64568 -0.63660 -0.57677 -0.57076 -0.55616 -0.54194 -0.51390 -0.51283 -0.50335 -0.47195 -0.46300 -0.44238 -0.43700 -0.41999 -0.41101 -0.39806 -0.39189 -0.38820 -0.38765 -0.38563 -0.37765 -0.36437 -0.36167 -0.35676 -0.34775 -0.34208 -0.34041 -0.33536 -0.32786 -0.32348 -0.31716 -0.29731 -0.27713 -0.25725 -0.25102 -0.23608 -0.22804 -0.08059 -0.06597 -0.05621 -0.05206 -0.02439 0.03225 0.03857 0.04335 0.07022 0.08712 0.09822 0.10412 0.11005 0.11130 0.12133 0.12661 0.13476 0.14005 0.14604 0.14770 0.16143 0.16862 0.18620 0.20273 0.20518 0.21557 0.22185 0.22759 0.24255 0.24810 0.25133 0.25979 0.27057 0.27684 0.28546 0.29910 0.30122 0.30868 0.32343 0.32884 0.33714 0.34024 0.34764 0.35280 0.35954 0.36651 0.37515 0.37905 0.38440 0.38717 0.39196 0.39356 0.40024 0.40688 0.41544 0.41874 0.42813 0.44030 0.44941 0.46683 0.49863 0.50192 0.51825 0.52645 0.53264 0.53442 0.56511 0.59625 0.60248 0.61109 0.61473 0.63809 0.65119 0.67934 0.68707 0.69776 0.71272 0.72574 0.73864 0.74961 0.76613 0.77886 0.79150 0.83124 0.86389 0.86830 0.88218 0.90610 0.92089 0.92262 0.93516 0.95119 0.96735 0.98392 0.99829 1.00465 1.02533 1.02640 1.05688 1.08401 1.08930 1.10216 1.12586 1.12783 1.14685 1.17687 1.18702 1.23221 1.25685 1.30350 1.35917 1.38467 1.45979 1.46578 1.80160 1.84396 2.17364 5.87767 5.90649 5.92433 8.84054 22.22368 22.32222 22.40548 22.51636 22.53388 22.54152 22.55967 22.62804 22.64084 22.65452 22.68104 22.69242 22.76078 22.76379 52.91202 52.92997 53.05920 217.74705 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 Cl F F F C C C C C C C C C C C C C C H H H H H H H H H H -0.066727 -0.166967 -0.165549 -0.165768 -0.676722 0.512433 0.582402 -0.469451 0.290552 -0.440954 -0.358622 -0.356703 -0.361802 -0.202541 0.247341 -0.230353 -0.235498 -0.233850 0.252144 0.242434 0.275220 0.244176 0.265615 0.250769 0.238236 0.258164 0.234500 0.237523 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 16 17 18 Cl F F F C C C C C C C C C C C C C C -0.066727 -0.166967 -0.165549 -0.165768 -0.182144 0.512433 0.582402 -0.194232 0.290552 -0.196777 -0.093007 -0.356703 -0.111033 0.035695 0.247341 0.027810 -0.000998 0.003673 0.00000 -7.30507250e-01 8.63022386e-01 -1.17502039e+00 1.87396064e+02 1.92199266e+01 1.44967635e+02 -2.03910110e+01 5.32003641e+00 1.31724436e+02 -14.2944 -11.1706 -6.1054 -0.0016 0.0012 0.0020 1.3905 10.0654 16.0071 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.5478 9.1829 15.5736 52.8397 119.4206 123.4124 164.6196 173.9554 216.6324 232.7092 290.7102 301.3406 326.1557 363.0792 367.7432 400.4935 426.6950 437.3843 463.8751 499.5018 518.9282 561.5922 574.6116 609.5123 634.8215 672.5157 694.5253 702.3565 724.0176 758.5817 791.2342 819.7129 862.2209 867.1188 911.6967 932.9311 943.6475 962.1962 986.1968 988.8235 989.8132 993.3193 1013.4741 1014.6237 1039.2160 1052.9365 1103.8897 1122.6918 1171.0667 1182.8151 1189.0586 1199.8963 1210.7516 1263.2317 1291.7541 1308.0762 1327.9352 1375.7303 1388.2372 1424.8534 1437.6450 1457.9515 1466.7049 1480.3779 1574.4225 1599.5995 1605.9715 1619.9270 2985.0264 3035.2920 3129.3241 3132.2941 3145.0883 3150.7680 3153.5656 3160.8055 3174.2995 3175.9323 16.2533 6.5224 6.7888 5.5553 5.5965 6.5532 7.8131 6.2253 3.7614 5.2351 3.5995 6.5161 7.6717 6.2555 6.5216 6.2855 4.6074 3.1090 5.4559 4.0639 8.4500 5.8800 5.5952 11.6048 6.0745 5.6012 6.1963 2.3064 3.7125 1.2347 2.5067 2.0444 1.3446 4.2152 1.5993 1.4390 1.5411 1.6409 7.8987 1.3579 5.3515 1.4417 6.9254 6.1045 2.1341 3.4211 1.8827 1.6884 1.0905 1.6778 1.1261 1.2294 1.9312 1.6853 2.1022 1.6849 1.6880 5.2405 7.6277 2.1537 2.6621 1.6641 1.5207 2.5872 6.0770 6.2393 6.9920 6.2295 1.0616 1.0975 1.0889 1.0863 1.0900 1.0922 1.0915 1.0951 1.0984 1.0997 0.0018 0.0003 0.0010 0.0091 0.0470 0.0588 0.1247 0.1110 0.1040 0.1670 0.1792 0.3486 0.4808 0.4859 0.5196 0.5940 0.4942 0.3504 0.6917 0.5974 1.3407 1.0926 1.0885 2.5401 1.4423 1.4926 1.7610 0.6703 1.1466 0.4186 0.9246 0.8094 0.5890 1.8673 0.7832 0.7379 0.8085 0.8951 4.5262 0.7823 3.0891 0.8381 4.1910 3.7027 1.3579 2.2347 1.3517 1.2539 0.8811 1.3830 0.9380 1.0429 1.6680 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