Gaussian 09 GINC-KIMIK2033 CBGUSER 000229700 EM64L-G09RevD.01 5-Jan-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 164.11649999999997 0 1 AuxInfo=1/0/N:9,12,13,6,7,8,4,5,10,11,3,2,1/E:(2,3)(4,5)/CRV:10.3,12.1/rA:35OO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s3;s4;s8;;s1s2s10;s10;s10;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23603.inp" -scrdir="/scratch/" chk=000229700.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 000229700 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 12 12 12 13 13 13 5 11 11 4 5 6 7 8 14 15 16 17 18 19 20 21 22 23 9 24 25 26 27 28 11 12 13 29 30 31 32 33 34 35 1.4606 1.3755 1.2082 1.5474 1.5491 1.5388 1.5399 1.5339 1.1081 1.107 1.1025 1.1047 1.096 1.0943 1.0959 1.0937 1.0978 1.0944 1.5276 1.1127 1.107 1.0957 1.0952 1.0961 1.5245 1.5284 1.5278 1.122 1.0963 1.0992 1.0967 1.0963 1.0967 1.0994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 A58 A59 A60 A61 A62 A63 A64 5 4 4 4 5 5 6 3 3 3 8 8 14 1 1 1 3 3 16 3 3 3 18 18 19 3 3 3 21 21 22 4 4 4 9 9 24 8 8 8 26 26 27 11 11 11 12 12 13 1 1 2 10 10 10 30 30 31 10 10 10 33 33 34 1 3 3 3 3 3 3 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 5 6 7 6 7 7 8 14 15 14 15 15 3 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 9 24 25 24 25 25 26 27 28 27 28 28 12 13 29 13 29 29 2 10 10 30 31 32 31 32 32 33 34 35 34 35 35 118.5334 111.2044 111.0255 108.7466 107.5001 108.7685 109.5571 114.6361 108.6739 108.838 109.1959 109.4071 105.7106 108.5456 102.8687 109.8582 112.4262 112.5479 110.1313 111.802 111.9827 110.8271 107.8014 106.98 107.1925 111.7778 110.6476 111.732 107.9325 107.4354 107.1003 111.4944 109.8986 110.2656 109.3832 109.6454 106.0012 111.5396 111.8015 110.9267 107.5914 107.2233 107.5354 108.258 108.5677 108.8269 112.4273 109.3303 109.3608 122.2354 107.9453 129.8155 111.0262 111.567 111.7096 107.3141 107.5489 107.452 111.0769 111.7151 111.561 107.5207 107.3424 107.3987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 5 5 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 14 14 14 15 15 15 4 4 4 24 24 24 25 25 25 12 12 13 13 29 29 11 11 11 13 13 13 29 29 29 11 11 11 12 12 12 29 29 29 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 5 5 5 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 3 16 17 2 10 8 14 15 8 14 15 8 14 15 1 16 17 1 16 17 1 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 9 24 25 9 24 25 9 24 25 26 27 28 26 27 28 26 27 28 1 2 1 2 1 2 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 112.7003 -127.9986 -10.7487 2.8923 -177.7565 -59.1608 63.3067 177.9714 60.4875 -177.045 -62.3803 -178.9041 -56.4367 58.2281 -60.8931 -174.009 60.9262 177.382 64.2662 -60.7986 58.8372 -54.2787 -179.3434 -60.1561 178.742 59.0985 61.6802 -59.4217 -179.0652 179.7159 58.614 -61.0295 -54.6103 65.7122 -175.0476 -175.8581 -55.5356 63.7046 66.8995 -172.7779 -53.5377 -174.5631 63.9784 -52.5189 63.2525 -58.2061 -174.7034 -52.0025 -173.4611 70.0417 -59.5186 61.001 -178.9738 62.2389 -177.2415 -57.2163 178.08 -61.4004 58.6248 116.6703 -64.0442 -121.0119 58.2736 -2.0638 177.2217 178.306 58.651 -61.6456 58.3785 -61.2765 178.427 -63.2795 177.0655 56.7689 -177.2032 62.7459 -57.4821 -57.4555 -177.5064 62.2656 64.1851 -55.8658 -176.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 210 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 36924 LenC2= 7114 LenP2D= 23617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.48D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00185 0.00230 0.00258 0.00342 0.00383 0.00391 0.00407 0.00496 0.00790 0.02420 0.03355 0.03634 0.04152 0.04252 0.04576 0.04639 0.04716 0.04772 0.04855 0.05278 0.05376 0.05448 0.05482 0.05491 0.05520 0.05534 0.05542 0.05548 0.05589 0.05630 0.05688 0.05713 0.07396 0.08243 0.09154 0.11472 0.12100 0.12766 0.13800 0.14753 0.15052 0.15491 0.15890 0.15982 0.15990 0.16000 0.16001 0.16002 0.16004 0.16006 0.16024 0.16035 0.16050 0.16078 0.16154 0.16409 0.16585 0.17479 0.22087 0.22502 0.23694 0.24132 0.25105 0.27414 0.28343 0.28453 0.28815 0.29022 0.29319 0.29602 0.29856 0.30386 0.31834 0.32000 0.32773 0.32856 0.33015 0.33206 0.33346 0.33661 0.33755 0.33787 0.33977 0.34047 0.34062 0.34096 0.34109 0.34135 0.34157 0.34225 0.34229 0.34316 0.34358 0.34394 0.36662 0.41732 0.49949 0.87424 RFO step: Lambda=-3.19635377D-09. 1 2 0.00091248 0.00000047 0.00000021 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 2.82467 2.64510 2.36915 2.94975 2.92692 2.93501 2.93331 2.92416 2.09740 2.09787 2.08796 2.08646 2.08833 2.09139 2.08958 2.09004 2.08686 2.09159 2.91984 2.09112 2.09355 2.09168 2.09177 2.08886 2.88467 2.93706 2.92393 2.08701 2.08761 2.08756 2.08860 2.08791 2.08778 2.08644 2.06046 1.94383 1.93984 1.89739 1.86421 1.91034 1.90782 2.04429 1.88787 1.87806 1.89801 1.89658 1.84962 1.92909 1.83620 1.89359 1.92583 1.95907 1.91584 1.95640 1.93764 1.92195 1.88300 1.88237 1.87984 1.92974 1.93405 1.93929 1.89164 1.88295 1.88438 1.94886 1.92324 1.92011 1.90120 1.90252 1.86587 1.93502 1.94081 1.94394 1.87894 1.87937 1.88303 1.89491 1.92223 1.88011 1.94070 1.90336 1.92128 2.15841 1.93649 2.18805 1.91706 1.92580 1.94581 1.89298 1.88811 1.89284 1.92048 1.94649 1.92524 1.88792 1.89617 1.88626 2.09385 -2.11052 -0.06114 0.04070 -3.07884 -1.05837 1.09267 3.08375 1.01806 -3.11409 -1.12301 3.11863 -1.01352 0.97756 -1.04584 -3.06950 1.07079 3.11630 1.09264 -1.05025 1.05272 -0.97094 -3.11383 -1.10203 3.07390 0.99358 1.02153 -1.08572 3.11715 3.08676 0.97950 -1.10081 -1.02573 1.07210 -3.11608 3.13074 -1.05461 1.04039 1.09455 -3.09081 -0.99580 3.10235 0.98703 -1.06598 0.95651 -1.15881 3.07136 -1.04932 3.11854 1.06553 -1.06799 1.02181 3.12278 1.06008 -3.13331 -1.03234 3.09016 -1.10323 0.99774 1.85284 -1.26624 -2.30167 0.86243 -0.20602 2.95808 -3.13279 1.06435 -1.04011 1.03303 -1.05302 3.12571 -1.08875 3.10839 1.00393 -3.09008 1.09796 -0.99827 -0.98878 -3.08392 1.10304 1.12251 -0.97263 -3.06886 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -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 0.00000 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 0.00000 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 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00004 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00007 -0.00001 0.00003 -0.00007 0.00003 -0.00002 -0.00003 0.00004 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00051 0.00054 0.00054 0.00021 0.00039 0.00024 0.00023 0.00021 0.00026 0.00025 0.00024 0.00027 0.00026 0.00024 0.00034 0.00031 0.00032 0.00031 0.00029 0.00029 0.00031 0.00029 0.00029 0.00005 0.00004 0.00005 0.00006 0.00005 0.00006 0.00005 0.00004 0.00005 0.00004 0.00004 0.00004 0.00007 0.00006 0.00007 0.00006 0.00006 0.00006 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004 0.00005 0.00005 0.00005 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00122 -0.00103 -0.00118 -0.00099 -0.00110 -0.00092 0.00017 0.00016 0.00015 0.00010 0.00009 0.00008 0.00009 0.00009 0.00008 0.00020 0.00019 0.00022 0.00020 0.00019 0.00022 0.00014 0.00014 0.00017 0.00006 0.00000 0.00002 0.00000 -0.00004 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00003 0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00005 0.00001 0.00000 0.00001 0.00000 0.00002 0.00004 0.00000 -0.00004 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0.00007 0.00006 0.00007 -0.00012 -0.00013 -0.00013 -0.00011 -0.00012 -0.00012 -0.00013 -0.00013 -0.00014 -0.00148 -0.00130 -0.00145 -0.00127 -0.00135 -0.00116 0.00009 0.00011 0.00009 0.00002 0.00005 0.00002 -0.00001 0.00001 -0.00001 0.00010 0.00010 0.00014 0.00006 0.00006 0.00010 0.00003 0.00002 0.00006 2.82471 2.64510 2.36914 2.94977 2.92688 2.93502 2.93329 2.92416 2.09740 2.09787 2.08797 2.08646 2.08833 2.09139 2.08958 2.09004 2.08686 2.09160 2.91985 2.09112 2.09355 2.09168 2.09177 2.08886 2.88468 2.93709 2.92388 2.08701 2.08762 2.08757 2.08860 2.08791 2.08779 2.08644 2.06045 1.94381 1.93983 1.89737 1.86423 1.91035 1.90783 2.04428 1.88786 1.87805 1.89802 1.89658 1.84964 1.92903 1.83624 1.89358 1.92586 1.95910 1.91581 1.95641 1.93764 1.92194 1.88300 1.88235 1.87985 1.92974 1.93407 1.93930 1.89164 1.88295 1.88436 1.94884 1.92325 1.92012 1.90121 1.90253 1.86585 1.93502 1.94081 1.94394 1.87893 1.87938 1.88303 1.89481 1.92231 1.88011 1.94073 1.90329 1.92132 2.15843 1.93647 2.18805 1.91706 1.92583 1.94579 1.89295 1.88812 1.89285 1.92049 1.94648 1.92526 1.88792 1.89618 1.88622 2.09456 -2.10978 -0.06042 0.04096 -3.07840 -1.05804 1.09298 3.08408 1.01840 -3.11377 -1.12267 3.11897 -1.01320 0.97790 -1.04544 -3.06913 1.07116 3.11671 1.09303 -1.04988 1.05310 -0.97058 -3.11349 -1.10197 3.07395 0.99362 1.02158 -1.08568 3.11718 3.08684 0.97958 -1.10075 -1.02570 1.07214 -3.11605 3.13080 -1.05455 1.04044 1.09456 -3.09079 -0.99579 3.10243 0.98710 -1.06589 0.95661 -1.15872 3.07147 -1.04925 3.11860 1.06560 -1.06811 1.02168 3.12265 1.05997 -3.13342 -1.03246 3.09003 -1.10336 0.99761 1.85136 -1.26754 -2.30312 0.86117 -0.20736 2.95692 -3.13270 1.06446 -1.04003 1.03306 -1.05297 3.12573 -1.08876 3.10840 1.00392 -3.08998 1.09806 -0.99813 -0.98872 -3.08386 1.10313 1.12254 -0.97261 -3.06879 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.003858 0.000913 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.342616e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 12 12 12 13 13 13 5 11 11 4 5 6 7 8 14 15 16 17 18 19 20 21 22 23 9 24 25 26 27 28 11 12 13 29 30 31 32 33 34 35 1.4948 1.3997 1.2537 1.5609 1.5489 1.5531 1.5522 1.5474 1.1099 1.1101 1.1049 1.1041 1.1051 1.1067 1.1058 1.106 1.1043 1.1068 1.5451 1.1066 1.1079 1.1069 1.1069 1.1054 1.5265 1.5542 1.5473 1.1044 1.1047 1.1047 1.1052 1.1049 1.1048 1.1041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A56 A57 A58 A59 A60 A61 A62 A63 A64 5 4 4 4 5 5 6 3 3 3 8 8 14 1 1 1 3 3 16 3 3 3 18 18 19 3 3 3 21 21 22 4 4 4 9 9 24 8 8 8 26 26 27 11 11 11 12 12 13 1 1 2 10 10 10 30 30 31 10 10 10 33 33 34 1 3 3 3 3 3 3 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 5 6 7 6 7 7 8 14 15 14 15 15 3 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 9 24 25 24 25 25 26 27 28 27 28 28 12 13 29 13 29 29 2 10 10 30 31 32 31 32 32 33 34 35 34 35 35 118.0557 111.3732 111.1445 108.7123 106.8112 109.4544 109.3101 117.129 108.1672 107.6047 108.7482 108.6662 105.9753 110.5289 105.2063 108.4947 110.3419 112.2463 109.7697 112.0937 111.0185 110.1193 107.8879 107.8517 107.7069 110.5661 110.8131 111.1132 108.383 107.885 107.9669 111.6613 110.1934 110.0142 108.9306 109.0064 106.9065 110.8684 111.2003 111.3796 107.6551 107.6799 107.8898 108.5704 110.1354 107.7223 111.1937 109.0543 110.081 123.6678 110.9528 125.3661 109.8395 110.3403 111.4868 108.4597 108.1809 108.4516 110.0355 111.5258 110.3079 108.1699 108.6426 108.0745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 5 5 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 3 14 14 14 15 15 15 4 4 4 24 24 24 25 25 25 12 12 13 13 29 29 11 11 11 13 13 13 29 29 29 11 11 11 12 12 12 29 29 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 5 5 5 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 3 16 17 2 10 8 14 15 8 14 15 8 14 15 1 16 17 1 16 17 1 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 9 24 25 9 24 25 9 24 25 26 27 28 26 27 28 26 27 28 1 2 1 2 1 2 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 119.969 -120.9239 -3.5032 2.332 -176.4045 -60.6399 62.6051 176.6856 58.3305 -178.4244 -64.3439 178.6846 -58.0704 56.0101 -59.9225 -175.8694 61.3519 178.5508 62.6039 -60.1749 60.3164 -55.6306 -178.4093 -63.1417 176.1213 56.928 58.5296 -62.2074 178.5994 176.8585 56.1215 -63.0718 -58.7699 61.4269 -178.5381 179.3784 -60.4248 59.6102 62.7128 -177.0904 -57.0554 177.7517 56.5527 -61.0762 54.8041 -66.3948 175.9762 -60.1216 178.6794 61.0505 -61.1913 58.5453 178.9221 60.7381 -179.5253 -59.1485 177.053 -63.2104 57.1664 106.1602 -72.5503 -131.8759 49.4136 -11.8039 169.4857 -179.4954 60.9827 -59.5941 59.1884 -60.3335 179.0898 -62.3806 178.0975 57.5207 -177.0488 62.9083 -57.1967 -56.6527 -176.6957 63.1993 64.3154 -55.7276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:9,12,13,6,7,8,4,5,10,11,3,2,1/E:(2,3)(4,5)/CRV:10.3,12.1/rA:35OO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s3;s4;s8;;s1s2s10;s10;s10;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263770 0.000000 2.443771 3.750566 0.000000 2.945644 3.589207 1.547352 0.000000 1.460563 2.730738 1.549053 2.554953 0.000000 3.776665 4.774275 1.538751 2.543732 2.490151 0.000000 2.872149 4.767863 1.539941 2.509446 2.511175 2.515073 0.000000 3.605773 3.262969 2.593430 1.533887 3.084063 3.087906 3.915025 0.000000 4.767037 4.123978 3.934290 2.530478 4.518943 4.443385 5.035407 1.527558 0.000000 2.346971 2.478508 4.560293 4.432546 3.733019 5.984301 4.826727 4.820754 5.445911 0.000000 1.375463 1.208243 3.435155 3.428941 2.438109 4.715392 4.097354 3.626410 4.528127 1.524535 0.000000 3.378610 3.082318 5.094053 4.491802 4.629898 6.544870 5.388217 4.766512 4.952123 1.528367 2.473884 0.000000 3.419205 3.049535 5.795590 5.798813 4.694654 7.110832 6.127992 5.989709 6.627447 1.527804 2.478252 2.540037 0.000000 2.608486 3.318646 2.172563 1.108059 2.808748 3.492776 2.698451 2.167553 2.796042 3.614212 2.917363 3.512327 5.070177 0.000000 3.928306 4.675267 2.173898 1.106970 3.504855 2.793123 2.715473 2.169468 2.709560 5.349796 4.480055 5.251347 6.778798 1.765629 0.000000 2.016463 3.511372 2.217711 3.527272 1.102535 2.794636 2.739766 4.128739 5.594440 4.272218 3.130361 5.384790 5.041370 3.789168 4.362076 0.000000 2.109415 2.277353 2.220840 2.846778 1.104652 2.768485 3.497595 2.781541 4.229529 3.999340 2.507377 4.820105 4.779955 3.221354 3.861096 1.809473 0.000000 4.116411 4.583685 2.195825 2.813116 2.758188 1.095989 3.486025 2.765335 4.125264 6.207773 4.804180 6.724607 7.232504 3.831951 3.178711 3.178867 2.580394 0.000000 4.078533 5.290069 2.196787 3.509138 2.741409 1.094300 2.769889 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1.789940 1.792975 0.000000 4.458002 4.032365 6.868478 6.773024 5.830163 8.226700 7.148055 6.993731 7.307929 2.187736 3.480197 2.777093 1.104873 5.947472 7.703484 6.225936 5.927186 8.337575 8.558867 9.039834 8.043424 6.369244 7.521413 6.277834 7.968119 6.519489 8.160293 7.746934 2.555990 2.557819 3.124189 3.796550 0.000000 3.650978 3.286704 6.126319 6.387649 4.830178 7.316937 6.496162 6.617772 7.286511 2.206607 2.812449 3.528845 1.104807 5.780094 7.410220 5.001496 4.879667 7.387156 7.478093 8.254175 7.516251 5.894358 6.668696 5.794578 7.446441 6.720992 8.192299 7.721906 2.523695 3.799516 3.842360 4.388420 1.789592 0.000000 4.045940 2.741853 6.301511 6.169138 5.137165 7.478606 6.956808 6.043508 6.421415 2.190639 2.747727 2.833868 1.104097 5.544512 7.201524 5.628364 4.914576 7.368144 7.866940 8.356166 7.883282 6.402107 7.363717 5.153164 6.920340 5.779424 7.406510 6.673885 3.102427 3.188659 2.638966 3.847386 1.794347 1.787884 0.000000 1.0150797 0.4714427 0.3923081 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= 172 172 172 172 172 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 36924 LenC2= 7085 LenP2D= 23409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.68D-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= 172 172 172 172 172 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -581.634679757084 -581.694531023426 -0.059851266342 -581.933364345516 -0.238833322090 -580.982222134191 0.951142211325 -581.935737118626 -0.953514984435 -582.044275077962 -0.108537959336 -582.046113677154 -0.001838599191 -582.046268385580 -0.000154708426 -582.046289357884 -0.000020972304 -582.046473318701 -0.000183960817 -582.046473478715 -0.000000160014 -582.046473489308 -0.000000010593 -582.046473599273 -0.000000109965 -582.046473617856 -0.000000018583 -582.046473618289 -0.000000000433 -582.046473618329 -0.000000000040 -582.046473618317 0.000000000012 -582.046473618 17 5.796396094368e+02 -3.143357762053e+03 1.087836429720e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 939524096 MDV= 823504636 LenX= 823504636 LenY= 823473919 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. -1.34544276e-02 -2.98724260e-01 -5.34787137e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001577235 -0.010474695 -0.013061820 -0.005195958 0.034590174 0.058939230 -0.000807942 -0.006944921 -0.000984418 0.002213051 -0.000322515 0.001421191 -0.006323706 -0.004390925 0.001402573 -0.002111399 0.001840293 0.001648086 0.004164696 -0.000320025 -0.001997608 0.003953045 -0.000423854 0.006476561 -0.000350588 0.003037593 0.004322927 -0.000968084 -0.004861641 -0.003769336 0.017601334 -0.026111744 -0.054705027 0.000631346 0.009424461 -0.002155638 0.008441234 0.000910894 0.004527121 0.000647386 0.000804782 -0.000734234 -0.001940521 -0.001118156 -0.000428080 -0.006695858 -0.002470402 0.001409518 -0.000660855 -0.000564227 -0.000438641 -0.000452035 0.000961061 0.005756297 0.001830762 -0.007745986 0.000473598 -0.004943264 0.001702931 -0.004430782 -0.006788732 0.002904680 -0.003401625 0.003415061 0.001997394 -0.002002194 -0.000333590 -0.008291069 0.001631046 -0.004417067 0.001496245 -0.002781639 -0.001419172 0.001429410 -0.000823627 0.005600360 0.002163341 -0.004168023 -0.006397676 0.000419374 -0.004140042 -0.000542906 0.003995924 0.005189692 -0.002173943 0.005986475 0.010107399 0.004716949 0.000405985 -0.003770836 0.000118657 0.001246492 0.004224608 -0.005010821 0.000015859 -0.003184509 0.003924005 0.001473662 -0.004557328 0.000249641 -0.005540578 0.001196398 -0.001550647 0.002773708 0.002809161 0.058939230 0.009904256 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -582.056347509321 -582.056360539621 -0.000013030300 -582.056360521417 0.000000018204 -582.056360567008 -0.000000045591 -582.056360583403 -0.000000016395 -582.056360586190 -0.000000002787 -582.056360586312 -0.000000000122 -582.056360586311 0.000000000002 -582.056360586 8 5.789899116709e+02 -3.112099144386e+03 1.072624786482e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 939524096 MDV= 823504636 LenX= 823504636 LenY= 823473919 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799712 -18.755121 -10.020920 -9.943675 -9.919322 -9.916432 -9.892235 -9.887179 -9.885547 -9.885457 -9.881651 -9.878634 -9.875872 -0.998842 -0.923766 -0.751085 -0.729228 -0.687344 -0.638809 -0.619889 -0.616738 -0.602364 -0.562281 -0.524432 -0.496059 -0.469914 -0.449828 -0.427099 -0.419923 -0.397458 -0.392253 -0.387704 -0.386654 -0.371937 -0.360877 -0.344659 -0.343604 -0.337252 -0.336560 -0.328583 -0.319998 -0.316153 -0.305323 -0.302715 -0.300113 -0.294933 -0.287089 -0.272010 -0.270591 -0.264709 -0.246027 -0.223242 -0.041376 0.050681 0.072033 0.084268 0.101702 0.105306 0.110365 0.116429 0.121482 0.123447 0.128660 0.135372 0.142079 0.145589 0.150397 0.157794 0.158540 0.165098 0.172437 0.175175 0.180318 0.184807 0.186487 0.192063 0.196570 0.199358 0.204896 0.206806 0.217431 0.225054 0.230397 0.235024 0.240525 0.248533 0.260073 0.267354 0.269666 0.281935 0.290095 0.293914 0.312976 0.317317 0.322999 0.330580 0.339516 0.342654 0.359374 0.370209 0.379674 0.387946 0.393123 0.397186 0.404290 0.423795 0.429373 0.436098 0.447221 0.458954 0.477018 0.502063 0.507484 0.517816 0.538806 0.544603 0.595168 0.611251 0.629207 0.651632 0.678133 0.707302 0.762065 0.788291 0.832128 0.857116 0.879142 0.888985 0.916928 0.927233 0.953949 0.964168 0.994962 1.001884 1.034009 1.037928 1.043023 1.065441 1.068908 1.076222 1.080339 1.095545 1.107353 1.113575 1.128121 1.142282 1.151037 1.171887 1.188391 1.202433 1.203599 1.217475 1.252410 1.260128 1.296147 1.317826 1.327311 1.412413 1.463807 1.721454 1.759341 22.398475 22.475147 22.571733 22.575900 22.617028 22.623885 22.648918 22.653179 22.661622 22.680765 22.694384 41.524461 41.563104 29.115679 29.116914 15.956905 15.957754 15.958083 15.960353 15.957146 15.957146 15.957517 15.956553 15.958239 15.956356 15.957632 2.486346 2.808505 1.385313 1.419668 1.364694 1.592505 1.352778 1.325327 1.373873 1.529922 1.330686 1.675840 1.433579 1.242311 1.150223 1.132055 1.194344 1.347660 1.572880 1.074195 1.072492 1.205762 1.104383 1.084836 1.211387 1.158140 1.200335 1.234530 1.100999 1.365598 1.296228 1.211971 1.372656 1.707491 1.261126 1.361259 1.413734 2.198753 2.374296 2.295304 1.892097 1.305784 1.056133 1.134285 1.094078 1.117328 1.096266 1.129394 1.122837 1.397303 1.221604 1.182514 1.201518 1.008594 1.137492 0.953808 1.385472 1.201058 0.892255 1.151915 1.189977 1.019866 1.329969 1.169122 1.124525 1.173667 1.342985 1.292939 1.404887 1.592050 1.156934 1.344593 1.472194 1.612972 1.634826 1.302193 1.463552 1.575442 1.430194 1.456343 1.177244 1.352850 1.854982 1.666261 1.378933 1.855237 1.918041 1.652427 1.685302 1.815870 2.067598 2.653717 2.374584 2.068876 2.436096 1.907389 2.067559 1.955233 2.401940 2.304946 2.299325 2.190064 2.384613 1.857845 1.816331 1.925385 2.101502 1.973321 2.455246 2.591582 2.616304 2.900155 2.775780 2.929575 2.961934 3.089639 2.831774 3.164350 3.140341 2.977401 2.996709 2.659582 2.882845 2.740627 2.725273 2.831546 2.784359 2.690147 2.645682 2.614004 2.607188 2.681245 2.612244 2.669059 2.687512 2.730592 2.663424 2.697719 2.676417 2.682298 2.688542 2.721280 2.771451 3.078904 2.968299 2.893589 5.166324 5.244695 57.406333 57.412287 57.404850 57.404899 57.399009 57.397927 57.398585 57.383822 57.391019 57.384779 57.374319 105.847932 105.840698 5.789899116709D+02 PT2880.700S Fri Jan 5 05:42:25 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.256088 -0.220845 0.362907 -0.408066 -0.402695 -0.764253 -0.748542 -0.401396 -0.716501 -0.169303 0.251517 -0.707829 -0.709383 0.201345 0.194579 0.215593 0.250587 0.221092 0.214050 0.221351 0.214687 0.239393 0.208165 0.261167 0.198028 0.212453 0.207514 0.220896 0.242220 0.224738 0.235796 0.221477 0.223284 0.226058 0.236004 0.00000 -9.91643 -9.89223 -9.88718 -9.88555 -9.88546 -9.88165 -9.87863 -9.87587 -0.99884 -0.92377 -0.75108 -0.72923 -0.68734 -0.63881 -0.61989 -0.61674 -0.60236 -0.56228 -0.52443 -0.49606 -0.46991 -0.44983 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13241 0.85927 0.95011 0.90301 1.06175 1.15108 1.19975 0.27038 0.33885 0.40874 1.13252 0.85916 0.97450 0.85634 1.21137 1.11678 1.05085 0.42331 0.39990 0.23113 1.17440 0.81402 0.72798 0.48096 0.84102 0.86417 0.85433 -0.03448 0.00547 -0.04958 1.17433 0.81416 0.72269 0.64776 0.91742 0.85267 0.87846 0.18960 0.05479 0.12526 1.17444 0.81403 0.74346 0.66630 0.74508 0.92576 0.90511 0.04663 0.19169 0.14911 1.17426 0.81427 0.72262 0.71877 0.88377 0.91021 0.90996 0.18131 0.21747 0.21229 1.17426 0.81425 0.72421 0.70773 0.92560 0.90436 0.87219 0.23443 0.21336 0.15264 1.17427 0.81426 0.72143 0.62765 0.92779 0.85353 0.87951 0.20802 0.05513 0.14274 1.17427 0.81434 0.72436 0.69184 0.91478 0.86898 0.91374 0.22754 0.14072 0.22644 1.17431 0.81413 0.72652 0.58845 0.84971 0.88571 0.89241 0.04900 0.07949 0.12393 1.17471 0.81387 0.81025 0.25682 0.82535 0.74224 0.84969 0.07198 0.10848 0.07151 1.17426 0.81433 0.72633 0.69646 0.92340 0.85227 0.92431 0.22325 0.13097 0.22128 1.17425 0.81435 0.72554 0.69481 0.86163 0.92780 0.91519 0.14611 0.23755 0.19274 0.51314 0.29228 0.51333 0.29936 0.51507 0.27331 0.50898 0.24398 0.51172 0.26511 0.51062 0.28075 0.50982 0.27200 0.51082 0.28033 0.50959 0.25541 0.51114 0.28536 0.51375 0.24400 0.51606 0.28109 0.51094 0.27934 0.51104 0.28431 0.51125 0.27019 0.51364 0.24752 0.51038 0.26846 0.50828 0.25879 0.51093 0.26940 0.51056 0.27422 0.51083 0.26740 0.50756 0.25501 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.275354 -0.255856 0.321715 -0.377120 -0.361628 -0.744931 -0.723036 -0.404346 -0.696994 -0.183671 0.275113 -0.686866 -0.689983 0.194584 0.187312 0.211618 0.247042 0.223169 0.208629 0.218186 0.208850 0.234997 0.203509 0.242259 0.202853 0.209717 0.204655 0.218566 0.238838 0.221163 0.232936 0.219666 0.215214 0.221770 0.237423 0.00000 -1.74303954e-01 -2.24507019e-01 -6.17188212e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4430 -0.5706 -1.5687 1.7271 -76.8871 -81.1054 -87.1375 2.0963 -3.6656 -2.8637 4.8229 0.6046 -5.4275 2.0963 -3.6656 -2.8637 41.5612 -23.6692 0.0793 10.9924 -2.0971 -6.7838 4.0649 -4.3975 5.6637 -3.6106 -2598.1728 -1176.7501 -528.1245 -163.6407 0.8383 -156.2419 -54.3610 -13.5863 -60.0773 -642.7305 -527.0366 -284.5788 -26.4164 -0.4744 -59.8523 0 -582.0563606 5.174E-9 5.708E-6 3.585705,0.4494953,-4.0352003,1.558531,-2.7252897,-2.1291154 C01 [X(C11H22O2)] -0.174304 -0.224507 -0.6171882 @ 0.000016046 0.000005929 -0.000006937 0.000006335 0.000003379 -0.000000270 0.000008427 -0.000008875 -0.000000795 -0.000000117 0.000009914 0.000000852 -0.000030240 0.000000196 0.000006807 -0.000003169 0.000002647 0.000005021 -0.000004410 0.000006131 0.000010929 0.000001746 0.000000680 0.000004146 0.000005073 0.000004236 -0.000001857 0.000009513 -0.000002908 -0.000005264 -0.000012410 -0.000013285 -0.000003135 -0.000004029 -0.000010106 -0.000002436 -0.000001887 -0.000001581 -0.000007560 0.000002707 0.000000038 -0.000001170 -0.000001391 0.000000541 0.000002338 0.000000120 -0.000000331 0.000001639 0.000001840 0.000003665 0.000002016 -0.000002392 0.000006272 0.000007173 -0.000002575 0.000002986 0.000005793 -0.000002680 0.000007207 0.000005345 -0.000005719 0.000001168 0.000004397 -0.000002696 -0.000003378 -0.000000028 -0.000003173 -0.000002687 0.000003483 0.000003278 0.000003670 -0.000002527 0.000003151 0.000004893 0.000002391 0.000005586 0.000000611 -0.000002448 0.000001718 0.000003886 -0.000002551 0.000004321 0.000004696 -0.000000850 -0.000002930 -0.000002872 -0.000000286 0.000003329 -0.000003203 -0.000005402 0.000003665 0.000000267 -0.000003768 -0.000000724 -0.000004848 -0.000004668 0.000000555 -0.000007353 -0.000006443 -0.000000453 -0.000007132 -0.000001325 0.000003588 -0.000004452 -0.000002608 164.11649999999997 AuxInfo=1/0/N:9,12,13,6,7,8,4,5,10,11,3,2,1/E:(2,3)(4,5)/CRV:10.3,12.1/rA:35OO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s3;s4;s8;;s1s2s10;s10;s10;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000229700 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:9,12,13,6,7,8,4,5,10,11,3,2,1/E:(2,3)(4,5)/CRV:10.3,12.1/rA:35OO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s3;s4;s8;;s1s2s10;s10;s10;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24414.inp" -scrdir="/scratch/" chk=000229700-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 000229700 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000152 0.000040 0.041420 0.012067 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.712596e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 878.4280981456 174 400 174 52 52 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:9,12,13,6,7,8,4,5,10,11,3,2,1/E:(2,3)(4,5)/CRV:10.3,12.1/rA:35OO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s3;s4;s8;;s1s2s10;s10;s10;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340229 0.000000 2.501402 3.936433 0.000000 3.002098 3.878653 1.560943 0.000000 1.494754 2.811732 1.548859 2.568601 0.000000 3.833116 4.903235 1.553142 2.568626 2.490522 0.000000 2.963229 4.983259 1.552240 2.529948 2.531774 2.533010 0.000000 3.702665 3.593784 2.652135 1.547401 3.169196 3.144999 3.968499 0.000000 4.764254 4.385223 3.998112 2.558687 4.560269 4.574549 5.079710 1.545112 0.000000 2.411969 2.473329 4.713333 4.602443 3.813272 6.112261 5.065574 4.956635 5.435888 0.000000 1.399726 1.253698 3.562237 3.618035 2.482260 4.808510 4.265060 3.833427 4.634311 1.526504 0.000000 3.363318 3.139926 5.153623 4.559019 4.628126 6.590027 5.538160 4.775872 4.801589 1.554226 2.501398 0.000000 3.592513 2.996340 6.011009 6.001523 4.873021 7.294758 6.436182 6.156208 6.620962 1.547275 2.520002 2.558996 0.000000 2.646813 3.633651 2.179167 1.109897 2.810851 3.514528 2.723520 2.174933 2.747708 3.807798 3.128530 3.607607 5.288164 0.000000 3.978999 4.979663 2.171903 1.110143 3.507806 2.815558 2.697456 2.174043 2.789162 5.543023 4.678168 5.356009 6.997090 1.772715 0.000000 2.078818 3.537836 2.193072 3.528358 1.104901 2.746064 2.739642 4.201848 5.636677 4.381573 3.159753 5.421227 5.272936 3.793936 4.341357 0.000000 2.121414 2.307206 2.216500 2.857072 1.104109 2.753328 3.513724 2.874095 4.287568 4.018572 2.511354 4.767027 4.889369 3.222430 3.869773 1.806965 0.000000 4.146093 4.666596 2.219148 2.869028 2.739035 1.105095 3.514355 2.860756 4.320493 6.281187 4.858698 6.728762 7.345879 3.874620 3.256732 3.101546 2.538301 0.000000 4.135635 5.386321 2.206829 3.536075 2.754592 1.106716 2.755770 4.185905 5.651463 6.525383 5.229980 7.208248 7.613381 4.360614 3.800419 2.546292 3.125538 1.788120 0.000000 4.674750 5.796714 2.194639 2.789380 3.467793 1.105758 2.798779 3.428229 4.643213 6.878890 5.662872 7.185787 8.157441 3.793719 2.583668 3.767930 3.770462 1.786933 1.786595 0.000000 3.973934 5.872693 2.199739 2.762545 3.502077 2.802309 1.106003 4.227277 5.166515 5.943173 5.200170 6.210704 7.379653 3.060274 2.461025 3.763691 4.378192 3.833524 3.122961 2.613543 0.000000 2.614702 4.789369 2.201619 2.787737 2.786441 3.504149 1.104319 4.260797 5.186134 4.359787 3.859394 4.792184 5.773049 2.517524 3.062882 3.081481 3.815991 4.380015 3.769463 3.821553 1.792519 0.000000 3.340060 5.449905 2.207314 3.509241 2.785380 2.764482 1.106822 4.832139 6.065666 5.551502 4.727777 6.257300 6.787530 3.753952 3.719083 2.532057 3.803541 3.781245 2.524061 3.135653 1.788906 1.788477 0.000000 3.263481 2.615975 2.897209 2.191142 2.827834 3.478211 4.312794 1.106574 2.172846 4.346706 3.108126 4.333861 5.371232 2.556433 3.096542 3.863129 2.246627 3.046635 4.372858 4.046687 4.812370 4.510768 5.055898 0.000000 4.441980 4.325919 2.928411 2.189806 3.572621 2.831155 4.315325 1.107858 2.174781 5.933947 4.687770 5.857282 7.074511 3.095862 2.517307 4.459784 3.169527 2.294632 3.878449 2.983258 4.461830 4.844515 5.061253 1.779011 0.000000 4.536741 4.127988 4.292148 2.829734 4.689101 5.175691 5.205263 2.197949 1.106869 4.760955 4.235838 3.903389 5.946282 2.561292 3.176533 5.791334 4.514311 5.044117 6.204423 5.333182 5.373139 5.074017 6.227280 2.527772 3.101875 0.000000 5.443212 5.387771 4.305117 2.813803 5.173088 4.762548 5.190089 2.202189 1.106917 6.241507 5.503202 5.540409 7.523512 3.080502 2.587576 6.206121 5.046137 4.634977 5.864860 4.570896 5.038304 5.353039 6.217675 3.103434 2.550757 1.787066 0.000000 5.505838 4.690626 4.840750 3.526233 5.240552 5.233262 6.053554 2.203284 1.105374 6.026630 5.188796 5.372282 7.041376 3.776984 3.797700 6.299894 4.760165 4.768584 6.294544 5.336054 6.175817 6.206210 6.987770 2.524412 2.513638 1.786102 1.788530 0.000000 2.389165 3.311526 4.676899 4.750787 3.883333 6.139330 4.686103 5.418788 5.981176 1.104398 2.139224 2.180839 2.187964 3.908864 5.593136 4.286835 4.364961 6.491167 6.447400 6.864001 5.562554 3.840403 5.079646 4.957063 6.377151 5.326325 6.660912 6.706459 0.000000 4.262621 4.149986 6.119169 5.528724 5.616358 7.597516 6.329738 5.819840 5.722689 2.191223 3.466208 1.104717 2.796073 4.511387 6.241997 6.337421 5.823340 7.793464 8.186147 8.161700 6.964531 5.471150 7.022452 5.424774 6.913559 4.744833 6.385542 6.285458 2.531102 0.000000 3.866066 2.930948 5.498744 4.761765 4.933712 6.809748 6.139697 4.614054 4.477808 2.197625 2.755029 1.104690 2.812969 3.944027 5.596176 5.806253 4.826318 6.773415 7.502199 7.417829 6.796037 5.531092 6.894337 4.057935 5.663821 3.578171 5.330825 4.839805 3.099714 1.792644 0.000000 3.238339 3.477150 4.571499 3.802072 4.373458 6.035795 4.863258 4.194096 4.139622 2.212595 2.761193 1.105237 3.528202 2.762325 4.463904 5.246997 4.636224 6.266466 6.730845 6.498459 5.398186 4.116165 5.701523 3.997434 5.295973 3.228783 4.729997 4.868494 2.524865 1.789939 1.792975 0.000000 4.458002 4.032365 6.868478 6.773024 5.830163 8.226700 7.148055 6.993731 7.307930 2.187736 3.480197 2.777093 1.104873 5.947472 7.703484 6.225936 5.927186 8.337575 8.558867 9.039834 8.043425 6.369244 7.521413 6.277834 7.968120 6.519490 8.160294 7.746934 2.555990 2.557820 3.124189 3.796550 0.000000 3.650978 3.286705 6.126320 6.387649 4.830179 7.316937 6.496162 6.617772 7.286512 2.206608 2.812449 3.528845 1.104807 5.780095 7.410221 5.001497 4.879667 7.387157 7.478094 8.254175 7.516252 5.894358 6.668696 5.794578 7.446441 6.720993 8.192300 7.721907 2.523695 3.799517 3.842361 4.388420 1.789592 0.000000 4.045939 2.741853 6.301511 6.169137 5.137165 7.478605 6.956807 6.043508 6.421415 2.190639 2.747726 2.833868 1.104096 5.544512 7.201524 5.628364 4.914576 7.368143 7.866940 8.356165 7.883281 6.402107 7.363716 5.153164 6.920340 5.779424 7.406510 6.673884 3.102427 3.188660 2.638966 3.847385 1.794347 1.787884 0.000000 C11H22O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:9,12,13,6,7,8,4,5,10,11,3,2,1/E:(2,3)(4,5)/CRV:10.3,12.1/rA:35OO1CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s3;s4;s8;;s1s2s10;s10;s10;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0150795 0.4714428 0.3923081 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 36924 LenC2= 7085 LenP2D= 23409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.68D-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= 172 172 172 172 172 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -581.655434245996 -581.792832414792 -0.137398168796 -581.873501800582 -0.080669385790 -581.148387165120 0.725114635462 -581.990269299031 -0.841882133911 -582.041843631050 -0.051574332019 -582.055776023824 -0.013932392774 -582.056308678869 -0.000532655044 -582.056344345678 -0.000035666809 -582.056363354376 -0.000019008698 -582.056363664418 -0.000000310042 -582.056363659085 0.000000005333 -582.056363769510 -0.000000110425 -582.056363799793 -0.000000030283 -582.056363801522 -0.000000001729 -582.056363801574 -0.000000000052 -582.056363801587 -0.000000000013 -582.056363802 17 5.789898345307e+02 -3.112099019687e+03 1.072624723209e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699357. IVT= 111832 IEndB= 111832 NGot= 939524096 MDV= 823504340 LenX= 823504340 LenY= 823473623 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118597633. 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 6.34D-15 1.00D-09 XBig12= 1.17D+02 3.32D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 6.34D-15 1.00D-09 XBig12= 3.38D+01 1.98D+00. 105 vectors produced by pass 2 Test12= 6.34D-15 1.00D-09 XBig12= 4.40D-02 2.05D-02. 105 vectors produced by pass 3 Test12= 6.34D-15 1.00D-09 XBig12= 1.55D-05 4.61D-04. 41 vectors produced by pass 4 Test12= 6.34D-15 1.00D-09 XBig12= 6.44D-10 1.99D-06. 3 vectors produced by pass 5 Test12= 6.34D-15 1.00D-09 XBig12= 1.19D-14 8.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 464 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.165 -6.928 123.088 -1.658 -1.570 110.852 202.104 -12.527 191.901 0.593 -16.421 198.289 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1903.600S Fri Jan 5 05:50:33 2018 -18.79971 -18.75512 -10.02091 -9.94368 -9.91932 -9.91644 -9.89223 -9.88717 -9.88555 -9.88547 -9.88166 -9.87864 -9.87588 -0.99884 -0.92376 -0.75109 -0.72923 -0.68735 -0.63881 -0.61989 -0.61674 -0.60237 -0.56228 -0.52444 -0.49606 -0.46992 -0.44983 -0.42709 -0.41993 -0.39746 -0.39225 -0.38770 -0.38666 -0.37194 -0.36088 -0.34466 -0.34361 -0.33725 -0.33656 -0.32858 -0.32000 -0.31615 -0.30532 -0.30271 -0.30011 -0.29493 -0.28709 -0.27201 -0.27059 -0.26471 -0.24602 -0.22324 -0.04138 0.05068 0.07202 0.08426 0.10171 0.10531 0.11036 0.11643 0.12148 0.12344 0.12865 0.13537 0.14207 0.14559 0.15039 0.15779 0.15853 0.16510 0.17243 0.17516 0.18032 0.18481 0.18650 0.19205 0.19656 0.19935 0.20489 0.20680 0.21743 0.22505 0.23039 0.23502 0.24053 0.24854 0.26007 0.26735 0.26967 0.28193 0.29010 0.29389 0.31298 0.31731 0.32301 0.33059 0.33950 0.34266 0.35937 0.37020 0.37968 0.38797 0.39313 0.39719 0.40429 0.42380 0.42938 0.43610 0.44723 0.45897 0.47702 0.50208 0.50749 0.51779 0.53880 0.54457 0.59516 0.61131 0.62918 0.65164 0.67812 0.70730 0.76206 0.78829 0.83214 0.85710 0.87914 0.88898 0.91692 0.92725 0.95395 0.96418 0.99496 1.00189 1.03401 1.03793 1.04302 1.06545 1.06891 1.07622 1.08034 1.09556 1.10736 1.11358 1.12811 1.14229 1.15104 1.17189 1.18840 1.20242 1.20360 1.21747 1.25241 1.26013 1.29616 1.31782 1.32730 1.41243 1.46380 1.72144 1.75934 22.39848 22.47514 22.57173 22.57590 22.61703 22.62388 22.64891 22.65318 22.66162 22.68076 22.69438 41.52447 41.56311 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.275452 -0.255945 0.321508 -0.377138 -0.361496 -0.744937 -0.723135 -0.404400 -0.696976 -0.183639 0.275361 -0.686875 -0.689971 0.194580 0.187341 0.211593 0.247008 0.223203 0.208650 0.218222 0.208880 0.235041 0.203540 0.242261 0.202879 0.209712 0.204661 0.218566 0.238835 0.221162 0.232929 0.219644 0.215203 0.221764 0.237420 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.275452 -0.255945 0.321508 0.004783 0.097104 -0.094861 -0.075673 0.040740 -0.064037 0.055196 0.275361 -0.013140 -0.015583 0.00000 2.23989821e-01 -2.90673876e-01 5.71923793e-01 1.43165344e+02 -6.92762697e+00 1.23087824e+02 -1.65830200e+00 -1.57003637e+00 1.10852167e+02 -13.3005 -6.1135 0.0007 0.0008 0.0010 11.5307 19.9754 26.7144 42.3952 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.8415 25.3976 42.2148 70.1546 85.7558 106.6174 169.3590 194.8014 197.3361 205.1894 209.7285 233.5713 235.9170 244.9205 252.4028 276.6777 293.0052 316.4443 336.3466 361.9106 399.3312 449.7399 479.0915 540.5379 627.7784 710.0143 739.3709 751.9678 793.6413 858.1614 866.4680 880.6916 915.3055 928.3841 929.5665 935.5450 953.9599 963.0867 981.3917 1004.5605 1051.5432 1078.6055 1094.0990 1099.2808 1102.8908 1109.4887 1175.3122 1183.7800 1199.7220 1223.6693 1262.7101 1279.7116 1303.2273 1305.7001 1310.1625 1330.9894 1352.4790 1356.2619 1374.9478 1376.2468 1387.2068 1393.4046 1395.1341 1455.4024 1461.3984 1464.6037 1470.4792 1471.2246 1473.0539 1476.0258 1477.2314 1478.0325 1480.2401 1486.8709 1489.8539 1493.6647 1636.5108 2958.1231 2968.5520 2971.3060 2974.6061 2981.9929 2982.2710 2986.8915 3005.1061 3011.9386 3036.4195 3036.7197 3061.9106 3065.5860 3068.6143 3071.2659 3075.1306 3079.7979 3083.4436 3083.9304 3084.4705 3087.9044 3097.3965 2.7162 4.6257 3.4842 2.9124 2.0313 2.8475 2.6445 1.9456 1.1889 1.1975 1.6942 1.3514 1.3314 1.3718 1.5925 3.6121 3.0186 2.4392 2.3950 2.4425 2.6124 2.4830 2.3746 3.7826 3.3486 6.6134 1.1368 3.2591 3.3352 1.3846 3.2930 2.0409 1.8584 1.1932 1.7262 1.8693 2.2431 1.4463 1.5439 1.3144 2.6326 1.4874 2.5688 1.7855 2.4100 2.5557 1.8635 2.0658 2.0429 1.9524 1.3536 1.7101 1.4280 1.3243 1.1995 1.4594 1.5315 1.5063 1.1987 1.2035 1.2112 1.2062 1.2128 1.0655 1.0773 1.0484 1.0480 1.0575 1.0579 1.0491 1.0486 1.0456 1.0560 1.0857 1.0590 1.0648 8.5778 1.0584 1.0360 1.0357 1.0366 1.0383 1.0563 1.0351 1.0954 1.0595 1.0856 1.1012 1.0995 1.1004 1.1002 1.0991 1.0997 1.1006 1.1025 1.1034 1.0998 1.1011 1.0996 0.0006 0.0018 0.0037 0.0084 0.0088 0.0191 0.0447 0.0435 0.0273 0.0297 0.0439 0.0434 0.0437 0.0485 0.0598 0.1629 0.1527 0.1439 0.1596 0.1885 0.2454 0.2959 0.3211 0.6512 0.7775 1.9643 0.3661 1.0858 1.2377 0.6008 1.4566 0.9327 0.9173 0.6059 0.8788 0.9639 1.2027 0.7904 0.8761 0.7815 1.7151 1.0195 1.8118 1.2713 1.7272 1.8536 1.5166 1.7056 1.7324 1.7224 1.2716 1.6501 1.4289 1.3302 1.2131 1.5233 1.6505 1.6324 1.3352 1.3430 1.3733 1.3799 1.3909 1.3297 1.3555 1.3250 1.3351 1.3486 1.3525 1.3466 1.3482 1.3458 1.3632 1.4142 1.3849 1.3997 13.5352 5.4568 5.3787 5.3873 5.4041 5.4398 5.5351 5.4411 5.8281 5.6631 5.8974 5.9832 6.0736 6.0929 6.1039 6.1082 6.1268 6.1509 6.1760 6.1832 6.1651 6.1859 6.2155 0.0744 1.9298 0.3440 1.1392 0.2335 0.5066 0.1015 1.6462 0.1934 0.1146 0.2112 1.2373 0.1569 1.5296 0.2753 5.7691 7.9895 0.2552 3.0305 4.2443 3.2271 0.7446 0.7995 1.4657 1.2671 4.3691 11.8896 5.0044 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