Gaussian 09 GINC-KIMIK2026 CBGUSER 000283930 EM64L-G09RevD.01 26-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 192.12659999999994 0 1 AuxInfo=1/0/N:14,15,9,10,13,6,7,8,4,5,11,12,2,3,1/E:(1,2)(3,4)(6,7)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,8.3,11.3,12.3,13.1,14.1/rA:27OO1O1CCCCC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s6;s7s9;s1s2s4;s1s3s5;s8;s13;s13;s4;s5;s6;s7;s9;s10;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18800.inp" -scrdir="/scratch/" chk=000283930.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000283930 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 13 13 14 14 14 15 15 15 11 12 11 12 5 6 11 16 7 12 17 8 9 18 8 10 19 13 10 20 21 14 15 22 23 24 25 26 27 1.4195 1.4193 1.1927 1.1927 1.5647 1.5708 1.5159 1.1071 1.5708 1.516 1.1071 1.5333 1.5346 1.0938 1.5331 1.5347 1.0939 1.3336 1.3467 1.0711 1.0712 1.4953 1.4958 1.1003 1.0996 1.098 1.0984 1.1018 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 A53 A54 A55 11 5 5 5 6 6 11 4 4 4 7 7 12 4 4 4 8 8 9 5 5 5 8 8 10 6 6 7 6 6 10 7 7 9 1 1 2 1 1 3 8 8 14 13 13 13 22 22 23 13 13 13 25 25 26 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 6 11 16 11 16 16 7 12 17 12 17 17 8 9 18 9 18 18 8 10 19 10 19 19 7 13 13 10 20 20 9 21 21 2 4 4 3 5 5 14 15 15 22 23 24 23 24 24 25 26 27 26 27 27 111.7455 103.1686 105.0088 113.6704 112.1978 111.7005 110.7357 103.1564 105.0103 113.6708 112.1987 111.7114 110.7331 99.9031 105.3339 114.6199 99.1943 118.5031 116.7535 99.9225 105.3281 114.6916 99.187 118.4941 116.6862 96.0782 131.8844 132.0374 107.6994 122.1995 130.101 107.7095 122.1823 130.108 118.3762 109.0834 132.5378 118.4135 109.085 132.4988 122.3679 122.094 115.53 111.2848 110.9514 113.2336 107.1639 106.7031 107.187 112.0398 110.5055 112.9884 106.9758 106.9595 107.0446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 12 12 11 11 6 6 6 11 11 11 16 16 16 5 5 5 11 11 11 16 16 16 5 5 6 6 16 16 4 4 4 12 12 12 17 17 17 4 4 7 7 17 17 4 4 9 9 18 18 4 4 8 8 18 18 5 5 10 10 19 19 5 5 8 8 19 19 6 6 7 7 6 6 20 20 8 8 8 15 15 15 8 8 8 14 14 14 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 11 11 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 2 4 3 5 7 12 17 7 12 17 7 12 17 8 9 18 8 9 18 8 9 18 1 2 1 2 1 2 8 10 19 8 10 19 8 10 19 1 3 1 3 1 3 7 13 7 13 7 13 10 20 10 20 10 20 6 13 6 13 6 13 9 21 9 21 9 21 14 15 14 15 7 21 7 21 22 23 24 22 23 24 25 26 27 25 26 27 177.8563 -2.6513 -177.8809 2.6399 -0.0203 -117.6909 121.1288 117.6538 -0.0168 -121.1971 -121.1639 121.1655 -0.0148 35.3164 -67.1613 163.1137 -77.1859 -179.6636 50.6114 157.7878 55.31 -74.4149 1.5504 -179.0558 112.9054 -67.7007 -121.539 57.8548 -35.2898 67.1848 -163.1313 77.208 179.6827 -50.6334 -157.7599 -55.2852 74.3987 -1.5223 179.099 -112.8643 67.757 121.567 -57.8117 -57.3127 122.6874 50.1567 -129.8432 177.5155 -2.4844 70.4077 -109.6909 -32.5973 147.3041 -161.1305 18.7709 57.3082 -122.6919 -50.1578 129.8421 -177.418 2.5819 -70.4021 109.6991 32.6198 -147.279 161.095 -18.8038 -179.6017 -0.6859 0.3984 179.3142 -0.0115 179.8766 -179.9024 -0.0143 130.9038 -109.8674 10.7105 -48.0783 71.1506 -168.2715 145.1254 -95.6851 24.2225 -35.8895 83.3 -156.7924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 6256 LenP2D= 21822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.03D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00493 0.00546 0.00749 0.00936 0.00980 0.01513 0.01570 0.01944 0.02554 0.02918 0.02982 0.03427 0.03641 0.04359 0.04484 0.04660 0.04926 0.04965 0.05137 0.05173 0.05487 0.06943 0.07030 0.07353 0.07391 0.07767 0.08690 0.10679 0.12095 0.12161 0.13889 0.15586 0.15905 0.15969 0.16000 0.16016 0.16020 0.16300 0.16374 0.19657 0.21172 0.22024 0.23572 0.24480 0.24994 0.25019 0.25057 0.25092 0.26165 0.26618 0.27862 0.28900 0.29538 0.30835 0.32744 0.32917 0.32921 0.33505 0.33643 0.33728 0.33760 0.33893 0.34081 0.34244 0.34545 0.34611 0.37085 0.37755 0.39272 0.41500 0.49816 0.60106 0.97166 1.08583 RFO step: Lambda=-1.66505513D-07. 1 2 3 0.00097368 0.00000150 0.00000000 0.00000148 0.00000032 0.00000032 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 A49 A50 A51 A52 A53 A54 A55 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.73594 2.73595 2.33080 2.33081 2.94252 3.02182 2.88311 2.08101 3.02163 2.88309 2.08107 2.90926 2.90324 2.07344 2.90914 2.90333 2.07349 2.56385 2.58081 2.06455 2.06455 2.87153 2.87148 2.09232 2.09344 2.08208 2.09343 2.09236 2.08204 1.91730 1.80140 1.84050 2.01344 1.94761 1.94258 1.91439 1.80156 1.84028 2.01340 1.94688 1.94340 1.91432 1.73446 1.83076 1.97747 1.74792 2.08456 2.04445 1.73413 1.83165 1.97789 1.74760 2.08439 2.04404 1.67573 2.30394 2.30332 1.87569 2.17381 2.23168 1.87584 2.17364 2.23164 2.11119 1.91320 2.25861 2.11112 1.91336 2.25856 2.13882 2.13919 2.00518 1.92689 1.92861 1.97159 1.86286 1.88268 1.88721 1.92797 1.92734 1.97172 1.86286 1.88705 1.88293 3.13869 0.01568 -3.13927 -0.01456 0.00085 -2.04378 2.12458 2.04631 0.00168 -2.11315 -2.12177 2.11678 0.00195 0.62165 -1.17991 2.85290 -1.34679 3.13484 0.88446 2.79141 0.98986 -1.26053 -0.01043 -3.13140 1.93338 -1.18759 -2.18882 0.97340 -0.62308 1.17824 -2.85412 1.34489 -3.13698 -0.88615 -2.79333 -0.99201 1.25881 0.00760 3.13046 -1.93595 1.18691 2.18575 -0.97457 -1.01241 2.10901 0.85703 -2.30474 3.11337 -0.04840 1.23318 -1.84494 -0.55829 2.64677 -2.84034 0.36472 1.01287 -2.10856 -0.85735 2.30441 -3.11273 0.04902 -1.23168 1.84556 0.55956 -2.64638 2.84084 -0.36510 -3.12871 0.01502 -0.01411 3.12962 -0.00078 -3.07522 3.07459 0.00015 2.14200 -2.08443 0.03232 -1.00158 1.05517 -3.11126 2.09932 -2.12725 -0.01684 -1.04029 1.01633 3.12674 -0.00003 -0.00003 -0.00007 -0.00008 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00006 -0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00005 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00002 0.00005 -0.00003 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00004 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00004 0.00003 0.00008 0.00008 0.00000 -0.00005 0.00002 0.00001 -0.00017 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00004 0.00005 0.00001 0.00002 0.00000 0.00002 0.00002 -0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00012 0.00008 -0.00006 0.00002 -0.00008 0.00010 -0.00006 -0.00005 0.00001 0.00004 0.00011 0.00001 -0.00010 -0.00005 0.00016 0.00001 -0.00009 0.00002 -0.00003 -0.00002 -0.00020 0.00000 0.00013 0.00003 0.00003 0.00001 -0.00001 0.00000 -0.00003 0.00000 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2.90923 2.90320 2.07345 2.90927 2.90335 2.07348 2.56377 2.58081 2.06451 2.06452 2.87160 2.87146 2.09235 2.09338 2.08205 2.09340 2.09236 2.08202 1.91737 1.80146 1.84043 2.01333 1.94757 1.94279 1.91433 1.80147 1.84027 2.01331 1.94712 1.94350 1.91418 1.73452 1.83107 1.97761 1.74770 2.08442 2.04435 1.73417 1.83154 1.97792 1.74771 2.08431 2.04404 1.67568 2.30390 2.30340 1.87569 2.17390 2.23155 1.87584 2.17380 2.23154 2.11119 1.91323 2.25859 2.11113 1.91335 2.25856 2.13893 2.13921 2.00505 1.92683 1.92862 1.97172 1.86283 1.88266 1.88718 1.92824 1.92690 1.97185 1.86283 1.88707 1.88296 3.13936 0.01564 -3.13870 -0.01445 0.00120 -2.04366 2.12494 2.04662 0.00176 -2.11282 -2.12167 2.11666 0.00208 0.62138 -1.18003 2.85257 -1.34699 3.13478 0.88419 2.79116 0.98975 -1.26084 -0.01046 -3.13221 1.93337 -1.18839 -2.18863 0.97280 -0.62336 1.17807 -2.85435 1.34465 -3.13711 -0.88634 -2.79351 -0.99208 1.25869 0.00748 3.12982 -1.93606 1.18628 2.18544 -0.97541 -1.01225 2.10894 0.85748 -2.30452 3.11339 -0.04861 1.23212 -1.84535 -0.55942 2.64629 -2.84103 0.36468 1.01300 -2.10820 -0.85715 2.30484 -3.11258 0.04941 -1.23270 1.84543 0.55860 -2.64646 2.83987 -0.36519 -3.12869 0.01489 -0.01440 3.12919 0.00050 -3.07489 3.07520 -0.00018 2.13863 -2.08787 0.02894 -1.00481 1.05187 -3.11450 2.09945 -2.12725 -0.01702 -1.04030 1.01619 3.12642 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000018 0.006559 0.000974 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.455340e-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 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 13 13 14 14 14 15 15 15 11 12 11 12 5 6 11 16 7 12 17 8 9 18 8 10 19 13 10 20 21 14 15 22 23 24 25 26 27 1.4478 1.4478 1.2334 1.2334 1.5571 1.5991 1.5257 1.1012 1.599 1.5257 1.1013 1.5395 1.5363 1.0972 1.5395 1.5364 1.0972 1.3567 1.3657 1.0925 1.0925 1.5195 1.5195 1.1072 1.1078 1.1018 1.1078 1.1072 1.1018 -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 = -0.0001|-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 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 A51 A52 A53 A54 A55 11 5 5 5 6 6 11 4 4 4 7 7 12 4 4 4 8 8 9 5 5 5 8 8 10 6 6 7 6 6 10 7 7 9 1 1 2 1 1 3 8 8 14 13 13 13 22 22 23 13 13 13 25 25 26 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 6 11 16 11 16 16 7 12 17 12 17 17 8 9 18 9 18 18 8 10 19 10 19 19 7 13 13 10 20 20 9 21 21 2 4 4 3 5 5 14 15 15 22 23 24 23 24 24 25 26 27 26 27 27 109.8535 103.2127 105.4528 115.3619 111.5896 111.3015 109.6866 103.2218 105.4402 115.3592 111.548 111.3484 109.6826 99.3772 104.8949 113.301 100.1483 119.4365 117.1383 99.3585 104.9458 113.3248 100.1298 119.4266 117.1148 96.012 132.0058 131.9707 107.4693 124.55 127.8658 107.4777 124.5405 127.8636 120.9623 109.6184 129.409 120.958 109.6277 129.4058 122.5451 122.5663 114.8885 110.4029 110.5014 112.9638 106.734 107.8698 108.1293 110.4643 110.4285 112.971 106.7337 108.12 107.8838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 12 12 11 11 6 6 6 11 11 11 16 16 16 5 5 5 11 11 11 16 16 16 5 5 6 6 16 16 4 4 4 12 12 12 17 17 17 4 4 7 7 17 17 4 4 9 9 18 18 4 4 8 8 18 18 5 5 10 10 19 19 5 5 8 8 19 19 6 6 7 7 6 6 20 20 8 8 8 15 15 15 8 8 8 14 14 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 11 11 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 2 4 3 5 7 12 17 7 12 17 7 12 17 8 9 18 8 9 18 8 9 18 1 2 1 2 1 2 8 10 19 8 10 19 8 10 19 1 3 1 3 1 3 7 13 7 13 7 13 10 20 10 20 10 20 6 13 6 13 6 13 9 21 9 21 9 21 14 15 14 15 7 21 7 21 22 23 24 22 23 24 25 26 27 25 26 179.8337 0.8987 -179.8671 -0.8341 0.0487 -117.1 121.7294 117.2449 0.0962 -121.0745 -121.5687 121.2826 0.1119 35.6179 -67.6037 163.4589 -77.1654 179.6131 50.6756 159.9361 56.7145 -72.2229 -0.5977 -179.4158 110.7744 -68.0437 -125.4101 55.7718 -35.6996 67.5084 -163.5289 77.0565 -179.7356 -50.7728 -160.0462 -56.8382 72.1245 0.4353 179.362 -110.9219 68.0049 125.2343 -55.8389 -58.007 120.8371 49.1042 -132.0516 178.3828 -2.7731 70.6561 -105.7075 -31.9877 151.6487 -162.7395 20.8969 58.0332 -120.8116 -49.1225 132.0327 -178.3465 2.8087 -70.5698 105.743 32.0607 -151.6265 162.7682 -20.919 -179.262 0.8604 -0.8082 179.3143 -0.0448 -176.1974 176.1611 0.0085 122.7277 -119.4292 1.8517 -57.3861 60.4571 -178.2621 120.282 -121.8823 -0.965 -59.6042 58.2315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.12659999999994 AuxInfo=1/0/N:14,15,9,10,13,6,7,8,4,5,11,12,2,3,1/E:(1,2)(3,4)(6,7)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,8.3,11.3,12.3,13.1,14.1/rA:27OO1O1CCCCC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s6;s7s9;s1s2s4;s1s3s5;s8;s13;s13;s4;s5;s6;s7;s9;s10;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.246495 0.000000 2.246775 4.465438 0.000000 2.391636 2.483000 3.626519 0.000000 2.391564 3.626544 2.482680 1.564738 0.000000 3.472218 3.227877 4.539155 1.570831 2.456794 0.000000 3.471763 4.538444 3.227795 2.456563 1.570802 2.280130 0.000000 3.339034 3.842981 3.843852 2.376309 2.376478 1.533263 1.533071 0.000000 4.637539 4.611080 5.222515 2.469317 2.864395 1.534621 2.329459 2.336212 0.000000 4.637357 5.222440 4.610751 2.864358 2.469256 2.329248 1.534695 2.335995 1.346728 0.000000 1.419478 1.192714 3.452099 1.515906 2.444363 2.562179 3.452656 3.017579 3.848901 4.240009 0.000000 1.419307 3.451819 1.192713 2.444427 1.515956 3.453278 2.562210 3.018136 4.240295 3.848936 2.349928 0.000000 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0.05152 0.22606 0.22661 -0.52571 0.49579 0.30143 0.23173 -0.32231 -0.62492 0.09493 -0.07158 -0.06025 -0.06943 -0.02020 0.00592 0.00804 -0.00013 -0.00654 0.00200 0.00663 -0.00172 0.00194 0.00821 0.00571 -0.00118 -0.00559 0.00081 0.00246 0.00184 -0.00009 0.00019 0.00000 0.00035 0.00002 0.00093 0.00018 0.00044 -0.00056 -0.00038 -0.00028 -0.00148 0.00087 -0.00037 0.00321 -0.00472 0.00361 0.00352 0.00079 0.00133 0.00571 0.00337 -0.00054 0.01429 -0.00196 -0.01923 -0.00226 0.01392 0.00603 0.00514 0.01861 0.06071 -0.00798 -0.02043 -0.02314 0.02614 -0.00522 -0.00653 -0.04259 -0.02272 0.00247 -0.07038 -0.05211 -0.03391 0.06161 -0.08177 -0.10543 0.04155 -0.05569 -0.00732 -0.00936 0.01756 -0.00399 0.02188 -0.02101 -0.02167 -0.00459 0.10824 -0.49784 0.12724 0.24534 -0.31683 0.20673 -0.00471 0.16538 0.22066 -0.49007 -0.20880 0.34811 -0.19729 -0.41261 1.29134 -0.64639 -0.36055 -0.43645 -0.06261 0.16392 0.30003 -0.05701 -0.05892 0.37452 -0.35914 0.13012 0.95929 -0.80875 0.06246 -0.33959 -0.42021 -0.47577 -0.07983 0.39098 -0.19232 1.04016 -0.28598 -0.21723 -0.15958 -0.21924 0.06977 0.22818 -0.00104 0.00700 -0.06825 -0.02504 -0.38441 -0.07425 -0.01356 -0.01818 0.63518 0.30110 -0.76590 -0.23113 -0.25005 0.77459 -0.01323 -0.64347 -0.12199 0.25675 -0.30076 0.01046 0.00978 -0.05335 -0.12477 -0.28184 -0.09103 0.00234 -0.10175 0.17394 0.11085 -0.43898 0.03690 -0.79992 -0.06886 -0.65033 -0.34112 0.04302 -0.45646 0.09642 -0.90730 0.04353 -0.32785 -0.02420 -0.71406 -1.17058 0.54896 1.22430 0.37120 0.12837 -0.02089 1.42040 -1.12062 -0.96558 -0.36034 0.33349 0.95147 -0.16806 -0.02022 0.14812 0.22521 0.13077 -0.02234 0.00040 0.00565 0.02377 -0.01581 -0.08309 0.01584 -0.02214 -0.11087 -0.05679 0.01538 0.08194 -0.00025 -0.01391 -0.01197 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13245 0.85914 0.96345 0.87543 1.19563 1.21279 1.00954 0.42591 0.39041 0.12344 1.13247 0.85916 0.98094 0.82284 1.07444 1.19017 1.14072 0.34519 0.35046 0.23429 1.13247 0.85916 0.98094 0.82289 1.07451 1.18888 1.14191 0.34536 0.34904 0.23606 1.17432 0.81401 0.72575 0.60971 0.87365 0.89680 0.86419 0.09001 0.18911 0.05163 1.17432 0.81402 0.72582 0.61041 0.87409 0.89608 0.86438 0.08941 0.18250 0.05520 1.17431 0.81399 0.72323 0.67747 0.82161 0.87331 0.93525 0.07168 0.10567 0.22826 1.17431 0.81399 0.72329 0.67760 0.82199 0.87312 0.93470 0.06414 0.12147 0.22457 1.17441 0.81380 0.74411 0.37944 0.84620 0.90653 0.82688 0.14417 -0.05729 -0.14474 1.17444 0.81405 0.75622 0.49895 0.78401 0.87377 0.93435 0.20627 0.13455 0.05231 1.17444 0.81405 0.75602 0.49862 0.78422 0.87292 0.93515 0.20708 0.13421 0.05309 1.17459 0.81383 0.80650 0.25145 0.77950 0.85492 0.83215 0.15006 0.13846 0.04266 1.17459 0.81383 0.80674 0.25117 0.77960 0.85585 0.83119 0.14971 0.13665 0.04280 1.17437 0.81390 0.74603 0.44727 0.80026 0.89281 0.89467 0.15292 0.03999 -0.10488 1.17417 0.81427 0.72504 0.71867 0.92620 0.92298 0.89660 0.22949 0.22480 0.17297 1.17417 0.81427 0.72488 0.71813 0.92698 0.92409 0.89573 0.22435 0.23017 0.16700 0.50904 0.19301 0.50909 0.19350 0.51742 0.19157 0.51734 0.19303 0.52162 0.21452 0.52157 0.21424 0.50992 0.25384 0.51050 0.25382 0.51493 0.24881 0.51181 0.25910 0.50819 0.24256 0.51448 0.25589 -3.9907 -3.5957 -0.0128 5.3717 -93.1909 -82.3556 -93.7254 -9.9991 0.0046 -0.1259 -3.4336 7.4017 -3.9681 -9.9991 0.0046 -0.1259 6.8351 -15.0170 -0.4268 -8.1538 -16.1498 0.1412 -26.4110 -21.7600 -0.7543 -0.4322 -1428.6287 -1016.9737 -953.0361 -27.5016 -3.0628 35.2621 -0.2438 0.8090 0.5842 -398.0879 -420.7213 -311.0877 0.7218 -0.7755 -7.5111 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 0 192.12659999999994 AuxInfo=1/0/N:14,15,9,10,13,6,7,8,4,5,11,12,2,3,1/E:(1,2)(3,4)(6,7)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,8.3,11.3,12.3,13.1,14.1/rA:27OO1O1CCCCC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s6;s7s9;s1s2s4;s1s3s5;s8;s13;s13;s4;s5;s6;s7;s9;s10;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335555 0.000000 2.335515 4.623939 0.000000 2.430448 2.497658 3.665713 0.000000 2.430580 3.665916 2.497616 1.557116 0.000000 3.502855 3.233045 4.584813 1.599078 2.473844 0.000000 3.503722 4.586832 3.231833 2.473919 1.598977 2.288333 0.000000 3.334709 3.868549 3.865155 2.393612 2.393155 1.539515 1.539451 0.000000 4.678121 4.607722 5.248140 2.486026 2.882573 1.536327 2.342213 2.358789 0.000000 4.678718 5.248920 4.607943 2.882459 2.486834 2.342045 1.536378 2.358461 1.365707 0.000000 1.447795 1.233407 3.532573 1.525678 2.453215 2.584595 3.479520 3.029315 3.867716 4.266140 0.000000 1.447800 3.532594 1.233412 2.453000 1.525665 3.477819 2.583862 3.026838 4.265327 3.867922 2.369808 0.000000 3.798782 4.333589 4.328165 3.531206 3.530382 2.646956 2.646538 1.356732 3.568486 3.567898 3.707984 3.704440 0.000000 4.455526 5.516021 4.303622 4.684428 4.236360 4.018506 3.206647 2.523468 4.713676 4.325991 4.792013 4.105999 1.519546 0.000000 4.455883 4.311144 5.510838 4.238397 4.684453 3.207866 4.018441 2.523700 4.327050 4.713323 4.110733 4.789011 1.519521 2.561533 0.000000 3.201722 2.837664 4.429563 1.101221 2.259701 2.247031 3.281575 3.368953 2.704883 3.276076 2.161563 3.256037 4.559592 5.753034 5.167822 0.000000 3.200712 4.428198 2.837897 2.259695 1.101252 3.282642 2.247562 3.369217 3.277913 2.707617 3.254840 2.161523 4.559143 5.165651 5.753518 2.500465 0.000000 3.964971 3.034305 5.420961 2.269138 3.456813 1.097217 3.346538 2.287863 2.258761 3.326663 2.819123 4.276510 2.987524 4.490201 2.995965 2.712379 4.275855 0.000000 3.966920 5.423834 3.033711 3.457210 2.269365 3.346526 1.097246 2.287717 3.326728 2.258558 4.278960 2.819243 2.986709 2.994061 4.489507 4.275121 2.712697 4.367966 0.000000 5.585448 5.184403 6.276717 3.246531 3.841691 2.336166 3.413543 3.376021 1.092512 2.211430 4.611571 5.261338 4.491873 5.687491 5.041519 3.146769 4.085177 2.679165 4.358948 0.000000 5.586409 6.277280 5.185611 3.841597 3.247562 3.413398 2.336116 3.375603 2.211411 1.092513 5.262079 4.612486 4.491007 5.040056 5.686740 4.083228 3.149983 4.358924 2.678741 2.706874 0.000000 4.369190 5.523640 4.286472 5.128460 4.714499 4.671694 3.980909 3.257863 5.578142 5.248307 4.908951 4.227894 2.169795 1.107210 2.812862 6.227309 5.677861 5.046817 3.749845 6.570987 6.008404 0.000000 5.534442 6.417523 5.365135 5.562155 5.174625 4.663723 3.955317 3.241418 5.188811 4.824369 5.762864 5.181918 2.171490 1.107802 2.837879 6.592814 6.065670 5.036803 3.703046 6.061971 5.432828 1.777490 0.000000 4.449159 5.861181 3.749944 4.673934 3.875945 4.215236 2.783601 2.682621 4.680698 3.990731 4.951931 3.757640 2.197578 1.101788 3.525193 5.710640 4.654077 4.909829 2.231594 5.705770 4.549495 1.785644 1.789064 0.000000 5.533883 5.375971 6.408859 5.182323 5.565108 3.965364 4.666795 3.245897 4.835889 5.195596 5.189429 5.758938 2.170991 2.830789 1.107793 6.074905 6.596932 3.716058 5.036315 5.446889 6.068077 3.169701 2.657132 3.850364 0.000000 4.358998 4.280047 5.512725 4.705919 5.120854 3.973453 4.668135 3.253800 5.243262 5.574122 4.220016 4.898232 2.170110 2.819605 1.107227 5.669049 6.219940 3.741266 5.045387 6.003399 6.567749 2.617705 3.191026 3.827850 1.777493 0.000000 4.461317 3.769860 5.865583 3.884069 4.679374 2.785081 4.215718 2.682961 3.987398 4.676933 3.773192 4.958214 2.197627 3.525374 1.101768 4.661712 5.716061 2.233412 4.909706 4.544819 5.700644 3.826728 3.852225 4.377762 1.788934 1.785799 0.000000 0.7231441 0.5960253 0.5755329 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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 6246 LenP2D= 21763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.13D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -688.870406462518 -688.734209777490 0.136196685028 -689.093448383968 -0.359238606478 -689.110484865112 -0.017036481144 -689.189637944309 -0.079153079198 -689.214911265271 -0.025273320962 -689.216426365289 -0.001515100018 -689.216454785591 -0.000028420302 -689.216459307025 -0.000004521435 -689.216661625708 -0.000202318683 -689.216660861570 0.000000764138 -689.216662018077 -0.000001156507 -689.216662057021 -0.000000038944 -689.216662076064 -0.000000019043 -689.216662078479 -0.000000002415 -689.216662078595 -0.000000000116 -689.216662078567 0.000000000028 -689.216662079 17 6.867870089692e+02 -3.650862863428e+03 1.253484480053e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.57007854e+00 -1.41467572e+00 -5.02060764e-03 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.005917512 0.012526097 -0.000084556 0.010112442 0.019743508 -0.068447088 0.010131531 0.020380314 0.068219117 0.003338254 -0.008846289 0.000974792 0.003419325 -0.009105910 -0.000744310 -0.006549205 -0.000280951 -0.000472802 -0.005703306 0.000209248 0.000429906 0.010622763 -0.016019214 0.000411120 0.001785848 0.008209858 -0.012072260 0.001804309 0.008475024 0.011950232 -0.007105140 -0.020834317 0.047311550 -0.007179401 -0.021402117 -0.047026015 -0.005190703 0.010023848 0.000983299 0.000076482 0.003910329 0.011487948 -0.001899234 0.004038965 -0.012123434 -0.000611851 0.003959839 -0.000348212 -0.000480781 0.003953954 0.000287801 0.000920819 0.000048918 -0.002584288 0.000773531 -0.000181059 0.002524092 -0.004583578 -0.013283033 -0.006965991 -0.004542340 -0.013149815 0.007110853 0.000391402 0.004321564 -0.001387384 -0.005571454 0.001394781 -0.000162738 0.001345230 -0.001963905 0.002288755 -0.003832896 0.002508925 0.002051623 0.002041526 0.003885180 -0.000792599 0.000568916 -0.002523741 -0.002819413 0.068447088 0.014970686 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -689.228985069653 -689.229000978528 -0.000015908874 -689.229000668158 0.000000310369 -689.229001030558 -0.000000362399 -689.229001040329 -0.000000009772 -689.229001042524 -0.000000002194 -689.229001042798 -0.000000000274 -689.229001042805 -0.000000000008 -689.229001042787 0.000000000018 -689.229001043 9 6.859503802899e+02 -3.629064406339e+03 1.243115780172e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 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 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 -18.831180 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0.446676 0.457956 0.464470 0.479132 0.489001 0.503620 0.510804 0.512792 0.526382 0.537195 0.553492 0.564231 0.565229 0.604638 0.639387 0.642181 0.651135 0.671626 0.696392 0.741908 0.760925 0.791171 0.804538 0.830100 0.838647 0.857264 0.862815 0.877041 0.890127 0.919269 0.927350 0.955852 0.982243 0.988160 1.050032 1.056320 1.063326 1.092618 1.099987 1.113670 1.139608 1.141465 1.146246 1.173435 1.202944 1.240230 1.245659 1.331305 1.334817 1.354931 1.547159 1.636283 1.692716 1.693903 22.307203 22.435212 22.443909 22.482354 22.553269 22.600173 22.610692 22.621327 22.645622 22.649227 22.699779 22.785606 41.476567 41.518027 41.522348 29.114623 29.116458 29.116457 15.955312 15.957087 15.957027 15.955314 15.957037 15.957631 15.956490 15.954623 15.957038 15.954014 15.955377 15.956603 2.465980 2.699433 2.836194 1.353902 1.522498 1.553864 1.545015 1.537229 1.421035 1.927776 1.537317 1.731181 1.477994 1.081224 1.318926 1.215697 1.350152 1.635430 2.066322 1.561464 0.983796 1.539790 1.963358 1.465099 1.599812 1.486053 1.278831 1.443420 1.021714 1.835257 1.550256 1.233896 1.605200 1.459637 2.468876 2.226731 1.374286 2.512007 1.267447 2.198223 2.271488 1.471453 1.543242 2.537717 1.298247 1.655087 1.068418 1.183951 1.122917 1.431677 1.380316 1.819901 1.371732 1.101023 1.336904 1.351561 1.070482 1.369224 1.494866 1.649213 1.215946 1.441274 1.550765 1.410002 1.679368 1.370963 1.380130 1.298604 1.627649 1.731893 1.532877 1.267472 1.555153 2.341925 2.115377 1.519815 1.374426 1.759972 1.864394 2.198225 1.442415 1.765090 1.515163 2.105228 2.210229 2.009369 1.726514 1.405675 1.845493 1.504154 1.978287 1.654653 2.055656 2.483020 2.978448 2.705397 1.997261 2.267427 2.402027 2.719954 1.625622 2.045054 2.249556 1.996947 2.552357 3.021493 2.757909 2.014888 2.509435 2.610426 2.262528 2.314768 2.555253 2.606633 2.741697 2.916555 2.490710 2.755331 2.566237 2.751489 2.942467 3.072383 2.955703 3.014231 2.852602 3.073801 2.863477 3.018000 2.757507 2.784223 2.932934 2.709125 2.578125 2.949753 2.751394 2.717069 3.385821 2.981704 2.622944 2.899922 3.037793 5.093708 5.168603 5.373803 57.408391 57.403776 57.408270 57.402518 57.409529 57.382475 57.379425 57.409303 57.399278 57.394731 57.386199 57.409026 105.849364 105.840156 105.843030 6.859503802899D+02 PT1989.100S 2018-03-26T19:52:05.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O C C C C C C C C C C C C H H H H H H H H H H H H -0.188190 -0.130680 -0.131208 -0.289187 -0.286224 -0.424796 -0.429184 0.366503 -0.228917 -0.229787 0.155883 0.157860 0.142673 -0.805179 -0.799763 0.297950 0.297409 0.291013 0.289629 0.263862 0.264190 0.236238 0.235674 0.236265 0.229090 0.249247 0.229629 0.00000 -9.95287 -9.95280 -9.94256 -9.94252 -9.92617 -9.92529 -9.92481 -9.92000 -9.89745 -9.89742 -1.04087 -0.99722 -0.95598 -0.84336 -0.74144 -0.72943 -0.69615 -0.64753 -0.63286 -0.61887 -0.57173 -0.56589 -0.51853 -0.50458 -0.49646 -0.46629 -0.44073 -0.42883 -0.42288 -0.40710 -0.39134 -0.39005 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22.30720 22.43521 22.44391 22.48235 22.55327 22.60017 22.61069 22.62133 22.64562 22.64923 22.69978 22.78561 41.47657 41.51803 41.52235 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 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 -18.83118 -18.78937 -18.78937 -10.05204 -10.05202 -9.95287 -9.95280 -9.94256 -9.94252 -9.92617 -9.92529 -9.92481 -9.92000 -9.89745 -9.89742 -1.04087 -0.99722 -0.95598 -0.84336 -0.74144 -0.72943 -0.69615 -0.64753 -0.63286 -0.61887 -0.57173 -0.56589 -0.51853 -0.50458 -0.49646 -0.46629 -0.44073 -0.42883 -0.42288 -0.40710 -0.39134 -0.39005 -0.38970 -0.38432 -0.37950 -0.37282 -0.35224 -0.34836 -0.34660 -0.34029 -0.32621 -0.32390 -0.31695 -0.29384 -0.28932 -0.26405 -0.24044 -0.23956 -0.21584 -0.08899 -0.06493 -0.04903 -0.02358 0.05512 0.07285 0.07786 0.08855 0.09352 0.09764 0.10120 0.10998 0.11270 0.11863 0.12510 0.12961 0.13151 0.15181 0.15363 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13253 0.85909 0.96700 0.89040 1.19686 1.19521 0.99195 0.43317 0.38285 0.14615 1.13256 0.85909 0.98398 0.84668 1.06832 1.20610 1.09470 0.36057 0.37637 0.23470 1.13256 0.85909 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0.88779 0.21275 0.22963 0.16783 0.51095 0.19095 0.51093 0.19096 0.51568 0.19716 0.51567 0.19728 0.51233 0.23424 0.51234 0.23426 0.50676 0.25968 0.50712 0.26739 0.51300 0.25384 0.50714 0.26771 0.50673 0.25921 0.51302 0.25407 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 O O O C C C C C C C C C C C C H H H H H H H H H H H H -0.195208 -0.163073 -0.163126 -0.279141 -0.279202 -0.420335 -0.420299 0.353415 -0.214742 -0.214816 0.178677 0.179019 0.128751 -0.775808 -0.775703 0.298104 0.298116 0.287156 0.287058 0.253425 0.253397 0.233563 0.225492 0.233152 0.225149 0.234066 0.232913 0.00000 -1.52158607e+00 -1.41113814e+00 2.53834979e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8675 -3.5868 0.0645 5.2751 -93.3918 -81.5319 -94.9423 -9.9580 0.1171 -0.0835 -3.4365 8.4234 -4.9870 -9.9580 0.1171 -0.0835 10.4573 -16.0180 1.7521 -8.1505 -13.3810 0.0198 -26.6415 -21.5583 -0.1220 -0.2518 -1413.2007 -1038.1141 -994.0539 -25.6438 1.4377 43.0847 0.1642 2.7741 -0.4031 -403.5008 -429.1611 -322.4414 -0.2406 0.0023 -6.3810 0 -689.229001 4.373E-9 3.981E-5 -2.5549177,6.2626089,-3.7076912,-7.4035143,0.0870457,-0.0620988 C01 [X(C12H12O3)] -1.5215861 -1.4111381 0.0253835 @ -0.000037432 -0.000069905 0.000004541 0.000022850 -0.000049089 0.000070367 -0.000049834 -0.000011544 -0.000074071 0.000039984 -0.000006472 -0.000023648 -0.000019330 0.000030678 0.000041782 0.000050106 -0.000020155 0.000018878 -0.000025063 -0.000019852 -0.000021537 -0.000048377 0.000059242 -0.000021822 -0.000095280 0.000062666 -0.000024407 0.000091895 -0.000049468 0.000028984 -0.000062305 0.000098709 -0.000064144 0.000123592 -0.000003138 0.000084821 0.000088492 -0.000046073 -0.000009033 -0.000022440 0.000002803 0.000007820 -0.000077784 -0.000022133 0.000006612 0.000005190 -0.000014299 0.000012828 -0.000000701 -0.000001609 0.000001896 -0.000018443 0.000011572 0.000000531 -0.000000504 0.000005566 -0.000014501 -0.000010539 0.000014045 0.000017608 -0.000004611 0.000000384 -0.000025739 0.000018399 -0.000008826 0.000011747 0.000020222 0.000013263 -0.000005249 -0.000028272 0.000009748 0.000007924 0.000027541 0.000021185 -0.000024165 0.000016359 -0.000010451 0.000006695 -0.000003716 0.000003154 -0.000014716 192.12659999999994 AuxInfo=1/0/N:14,15,9,10,13,6,7,8,4,5,11,12,2,3,1/E:(1,2)(3,4)(6,7)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,8.3,11.3,12.3,13.1,14.1/rA:27OO1O1CCCCC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s6;s7s9;s1s2s4;s1s3s5;s8;s13;s13;s4;s5;s6;s7;s9;s10;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000283930 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:14,15,9,10,13,6,7,8,4,5,11,12,2,3,1/E:(1,2)(3,4)(6,7)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,8.3,11.3,12.3,13.1,14.1/rA:27OO1O1CCCCC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s6;s7s9;s1s2s4;s1s3s5;s8;s13;s13;s4;s5;s6;s7;s9;s10;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19452.inp" -scrdir="/scratch/" chk=000283930-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000283930 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000283 0.000075 0.040404 0.008658 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.144243e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1010.7692173870 174 408 174 54 54 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 27 27 27 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 0 192.12659999999994 AuxInfo=1/0/N:14,15,9,10,13,6,7,8,4,5,11,12,2,3,1/E:(1,2)(3,4)(6,7)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,8.3,11.3,12.3,13.1,14.1/rA:27OO1O1CCCCC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s6;s7s9;s1s2s4;s1s3s5;s8;s13;s13;s4;s5;s6;s7;s9;s10;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335555 0.000000 2.335515 4.623939 0.000000 2.430449 2.497659 3.665713 0.000000 2.430580 3.665917 2.497616 1.557116 0.000000 3.502855 3.233045 4.584813 1.599078 2.473844 0.000000 3.503722 4.586832 3.231833 2.473919 1.598977 2.288333 0.000000 3.334709 3.868549 3.865154 2.393611 2.393154 1.539515 1.539450 0.000000 4.678122 4.607723 5.248140 2.486027 2.882573 1.536327 2.342214 2.358789 0.000000 4.678718 5.248920 4.607943 2.882459 2.486834 2.342046 1.536378 2.358461 1.365707 0.000000 1.447796 1.233408 3.532573 1.525678 2.453215 2.584594 3.479519 3.029315 3.867716 4.266140 0.000000 1.447800 3.532593 1.233412 2.452999 1.525664 3.477819 2.583862 3.026837 4.265327 3.867922 2.369807 0.000000 3.798782 4.333589 4.328166 3.531207 3.530382 2.646956 2.646539 1.356733 3.568487 3.567898 3.707984 3.704441 0.000000 4.455526 5.516021 4.303622 4.684427 4.236359 4.018506 3.206646 2.523468 4.713676 4.325991 4.792012 4.105999 1.519546 0.000000 4.455883 4.311145 5.510838 4.238398 4.684453 3.207866 4.018441 2.523701 4.327051 4.713324 4.110734 4.789011 1.519520 2.561532 0.000000 3.201723 2.837664 4.429563 1.101221 2.259701 2.247031 3.281575 3.368952 2.704884 3.276075 2.161562 3.256037 4.559592 5.753033 5.167823 0.000000 3.200713 4.428197 2.837897 2.259694 1.101252 3.282642 2.247562 3.369216 3.277912 2.707616 3.254840 2.161523 4.559143 5.165650 5.753518 2.500464 0.000000 3.964971 3.034306 5.420961 2.269138 3.456813 1.097216 3.346538 2.287863 2.258761 3.326663 2.819123 4.276510 2.987524 4.490200 2.995966 2.712378 4.275854 0.000000 3.966921 5.423834 3.033711 3.457210 2.269365 3.346526 1.097246 2.287717 3.326727 2.258557 4.278960 2.819243 2.986710 2.994061 4.489508 4.275122 2.712697 4.367966 0.000000 5.585449 5.184404 6.276718 3.246531 3.841691 2.336166 3.413544 3.376021 1.092512 2.211430 4.611571 5.261338 4.491873 5.687491 5.041519 3.146769 4.085177 2.679165 4.358948 0.000000 5.586410 6.277280 5.185611 3.841597 3.247562 3.413399 2.336117 3.375603 2.211411 1.092514 5.262079 4.612486 4.491008 5.040056 5.686740 4.083229 3.149983 4.358924 2.678741 2.706874 0.000000 4.369190 5.523640 4.286473 5.128460 4.714499 4.671694 3.980909 3.257864 5.578143 5.248308 4.908951 4.227894 2.169795 1.107211 2.812862 6.227309 5.677861 5.046817 3.749846 6.570988 6.008405 0.000000 5.534442 6.417523 5.365135 5.562155 5.174624 4.663723 3.955316 3.241418 5.188811 4.824369 5.762863 5.181918 2.171490 1.107803 2.837879 6.592814 6.065669 5.036803 3.703046 6.061971 5.432828 1.777491 0.000000 4.449159 5.861181 3.749944 4.673934 3.875945 4.215237 2.783601 2.682621 4.680698 3.990732 4.951931 3.757640 2.197579 1.101788 3.525193 5.710641 4.654077 4.909829 2.231595 5.705771 4.549496 1.785644 1.789063 0.000000 5.533883 5.375971 6.408860 5.182324 5.565108 3.965365 4.666795 3.245898 4.835889 5.195597 5.189429 5.758939 2.170991 2.830789 1.107793 6.074906 6.596932 3.716059 5.036316 5.446890 6.068078 3.169702 2.657133 3.850365 0.000000 4.358998 4.280047 5.512725 4.705919 5.120853 3.973453 4.668135 3.253800 5.243262 5.574122 4.220016 4.898232 2.170109 2.819605 1.107226 5.669048 6.219939 3.741266 5.045387 6.003399 6.567749 2.617705 3.191027 3.827851 1.777493 0.000000 4.461317 3.769860 5.865583 3.884069 4.679374 2.785081 4.215718 2.682962 3.987398 4.676934 3.773192 4.958214 2.197627 3.525374 1.101768 4.661712 5.716060 2.233413 4.909707 4.544819 5.700645 3.826728 3.852225 4.377762 1.788934 1.785799 0.000000 C12H12O3 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 0 192.12659999999994 AuxInfo=1/0/N:14,15,9,10,13,6,7,8,4,5,11,12,2,3,1/E:(1,2)(3,4)(6,7)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,8.3,11.3,12.3,13.1,14.1/rA:27OO1O1CCCCC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s6;s7s9;s1s2s4;s1s3s5;s8;s13;s13;s4;s5;s6;s7;s9;s10;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7231441 0.5960253 0.5755329 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= 6555 NPrTT= 33762 LenC2= 6246 LenP2D= 21763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.13D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -688.884752461238 -688.643813513337 0.240938947902 -689.081603697899 -0.437790184563 -689.158981780635 -0.077378082735 -689.192937320652 -0.033955540017 -689.227641532380 -0.034704211728 -689.228708245542 -0.001066713163 -689.228813761429 -0.000105515887 -689.228824488036 -0.000010726607 -689.228926489402 -0.000102001366 -689.228925010617 0.000001478785 -689.228927156945 -0.000002146328 -689.228927243123 -0.000000086178 -689.228927272878 -0.000000029755 -689.228927275194 -0.000000002315 -689.228927275369 -0.000000000175 -689.228927275375 -0.000000000005 -689.228927275 17 6.859507081839e+02 -3.629064837147e+03 1.243115984300e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 939524096 MDV= 823504364 LenX= 823504364 LenY= 823473647 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595578. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.71D-15 1.19D-09 XBig12= 2.35D+02 8.32D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.71D-15 1.19D-09 XBig12= 1.16D+02 2.16D+00. 81 vectors produced by pass 2 Test12= 7.71D-15 1.19D-09 XBig12= 5.33D-01 1.21D-01. 81 vectors produced by pass 3 Test12= 7.71D-15 1.19D-09 XBig12= 2.05D-04 1.38D-03. 60 vectors produced by pass 4 Test12= 7.71D-15 1.19D-09 XBig12= 1.75D-08 1.44D-05. 6 vectors produced by pass 5 Test12= 7.71D-15 1.19D-09 XBig12= 3.18D-12 1.98D-07. 3 vectors produced by pass 6 Test12= 7.71D-15 1.19D-09 XBig12= 1.07D-15 2.96D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 393 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.716 6.194 130.131 0.081 0.021 133.472 180.739 11.480 230.162 0.345 0.280 288.829 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1554.300S 2018-03-26T19:58:43.000+02:00 -18.83118 -18.78937 -18.78937 -10.05204 -10.05202 -9.95286 -9.95279 -9.94255 -9.94252 -9.92618 -9.92526 -9.92478 -9.92000 -9.89745 -9.89743 -1.04087 -0.99722 -0.95598 -0.84335 -0.74144 -0.72942 -0.69614 -0.64753 -0.63287 -0.61886 -0.57173 -0.56589 -0.51853 -0.50457 -0.49646 -0.46629 -0.44072 -0.42883 -0.42288 -0.40710 -0.39134 -0.39005 -0.38970 -0.38431 -0.37949 -0.37282 -0.35224 -0.34835 -0.34660 -0.34029 -0.32621 -0.32390 -0.31695 -0.29384 -0.28932 -0.26405 -0.24042 -0.23956 -0.21584 -0.08899 -0.06495 -0.04901 -0.02359 0.05511 0.07282 0.07787 0.08854 0.09353 0.09765 0.10119 0.10996 0.11271 0.11863 0.12510 0.12962 0.13152 0.15183 0.15363 0.16699 0.16704 0.18352 0.19329 0.19776 0.19962 0.21066 0.21198 0.21677 0.23622 0.24888 0.25210 0.26750 0.27037 0.27735 0.28510 0.29695 0.29892 0.31263 0.31698 0.33154 0.33852 0.34103 0.35234 0.36369 0.36793 0.38577 0.38739 0.39064 0.39874 0.40987 0.43203 0.44668 0.45798 0.46445 0.47911 0.48901 0.50364 0.51088 0.51278 0.52635 0.53717 0.55349 0.56423 0.56521 0.60467 0.63938 0.64220 0.65114 0.67165 0.69638 0.74190 0.76091 0.79120 0.80451 0.83009 0.83862 0.85723 0.86279 0.87696 0.89010 0.91924 0.92736 0.95585 0.98224 0.98814 1.05005 1.05633 1.06326 1.09262 1.09999 1.11368 1.13961 1.14146 1.14624 1.17342 1.20294 1.24023 1.24567 1.33132 1.33484 1.35494 1.54712 1.63629 1.69274 1.69389 22.30721 22.43522 22.44391 22.48237 22.55327 22.60017 22.61069 22.62134 22.64562 22.64924 22.69979 22.78561 41.47656 41.51803 41.52235 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 O O O C C C C C C C C C C C C H H H H H H H H H H H H -0.195202 -0.163086 -0.163134 -0.279195 -0.279218 -0.420296 -0.420201 0.353355 -0.214659 -0.214720 0.178672 0.178990 0.128705 -0.775692 -0.775596 0.298130 0.298122 0.287116 0.287003 0.253384 0.253344 0.233533 0.225465 0.233129 0.225120 0.234038 0.232893 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 C C C C C C C C C C C C -0.195202 -0.163086 -0.163134 0.018935 0.018904 -0.133180 -0.133197 0.353355 0.038725 0.038624 0.178672 0.178990 0.128705 -0.083565 -0.083546 0.00000 -1.23592986e+00 1.66731780e+00 -5.25726381e-03 1.14716245e+02 6.19379566e+00 1.30130877e+02 8.09289329e-02 2.09973577e-02 1.33472343e+02 -14.0920 -11.9366 -6.3509 -0.0003 0.0004 0.0005 46.3543 54.3115 97.0724 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 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 46.3464 54.3108 97.0476 108.4036 132.5215 151.5716 192.5946 200.3214 224.6031 275.0962 347.3149 394.8354 397.6947 409.8884 475.0500 495.0482 535.4122 571.8112 608.3361 608.7152 648.6915 672.6586 745.0445 760.8644 802.7255 814.2380 828.9844 833.6929 883.8042 903.9268 912.5703 923.5868 942.1561 953.6339 967.1018 972.7736 997.3009 1039.4506 1073.5238 1082.0027 1090.7415 1095.5772 1120.7677 1132.9883 1143.3038 1202.4096 1208.0956 1234.5499 1247.0688 1255.9580 1269.8715 1271.8186 1301.2460 1390.8603 1402.2509 1453.9555 1465.3465 1470.0205 1475.1574 1575.8580 1693.5618 1744.8886 1761.8674 2968.8805 2972.6829 3040.1445 3043.3980 3066.6294 3078.5393 3096.4474 3099.5941 3117.7608 3122.0518 3166.2028 3197.7160 8.1627 4.1994 1.2036 1.9320 7.7873 1.2783 4.7970 3.7361 3.4332 3.9445 3.6736 3.7329 3.8128 2.9189 3.8655 4.9755 3.6222 11.8361 4.2298 5.7843 8.7918 2.3460 3.2489 5.7546 7.4497 4.5418 5.7534 4.6356 3.0121 2.5394 2.7456 1.4394 1.8914 1.4835 2.8165 1.2991 2.0770 3.8000 1.2593 1.5838 1.3097 4.3951 2.8924 2.4729 1.3631 1.2466 1.3163 1.6324 3.5428 1.6258 1.4756 1.7455 1.8248 1.2437 1.2048 1.0489 1.0500 1.0440 1.0742 5.8122 12.9423 8.4213 12.5839 1.0383 1.0383 1.0973 1.0965 1.0855 1.0875 1.0972 1.0971 1.0891 1.0924 1.0878 1.1100 0.0103 0.0073 0.0067 0.0134 0.0806 0.0173 0.1048 0.0883 0.1020 0.1759 0.2611 0.3429 0.3553 0.2889 0.5140 0.7184 0.6118 2.2802 0.9223 1.2628 2.1797 0.6254 1.0626 1.9628 2.8283 1.7741 2.3295 1.8983 1.3862 1.2225 1.3472 0.7234 0.9892 0.7949 1.5521 0.7243 1.2172 2.4190 0.8551 1.0925 0.9180 3.1082 2.1406 1.8703 1.0498 1.0619 1.1319 1.4659 3.2462 1.5110 1.4019 1.6635 1.8205 1.4176 1.3957 1.3065 1.3284 1.3293 1.3772 8.5041 21.8707 15.1065 23.0150 5.3923 5.4059 5.9755 5.9840 6.0143 6.0726 6.1982 6.2100 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