Gaussian 09 GINC-KIMIK2075 CBGUSER 000104166 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.14919999999995 0 1 AuxInfo=1/0/N:11,12,13,14,4,5,8,9,10,2,3,6,7,15,1/E:(1,2,3,4)(5,6)(8,9)(10,11)(12,13)/CRV:7.3,8.3,9.3,12.3,13.3,14.3/rA:37OCCCCC3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s6s7;s6;s7;s2;s2;s3;s3;s1s9s10;s2;s3;s4;s4;s5;s5;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11561.inp" -scrdir="/scratch/" chk=000104166.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000104166 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 16 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R35 R36 R37 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 37 4 11 12 16 5 13 14 17 6 18 19 7 20 21 8 9 8 10 22 15 23 15 24 25 26 27 28 29 30 31 32 33 34 35 36 1.3611 0.9726 1.5413 1.5308 1.5307 1.0969 1.5486 1.5307 1.5308 1.0971 1.5093 1.0981 1.0985 1.4913 1.0987 1.0983 1.3858 1.386 1.3949 1.395 1.0867 1.3949 1.0867 1.395 1.0873 1.0938 1.0947 1.096 1.0961 1.0942 1.0951 1.0945 1.095 1.0959 1.0958 1.0931 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 A67 15 4 4 4 11 11 12 5 5 5 13 13 14 2 2 2 6 6 18 3 3 3 7 7 20 4 4 8 5 5 8 6 6 7 6 6 15 7 7 15 2 2 2 25 25 26 2 2 2 28 28 29 3 3 3 31 31 32 3 3 3 34 34 35 1 1 9 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 37 11 12 16 12 16 16 13 14 17 14 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 9 9 8 10 10 7 22 22 15 23 23 15 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 9 10 10 108.9195 112.0166 109.7873 107.9507 109.6667 108.7784 108.5597 111.7864 110.3814 107.7787 109.6638 108.7675 108.3702 113.8494 109.9351 109.1012 109.5695 108.9816 105.0241 114.4581 108.6886 109.5625 109.0866 109.7693 104.826 119.3687 119.3495 121.2818 120.0061 119.9956 119.9983 119.3678 120.512 120.1167 119.3634 120.6308 120.0044 119.9944 120.5467 119.4581 112.4395 111.1705 109.8464 108.9906 106.8222 107.3537 109.8292 112.7109 111.2485 106.8315 107.2682 108.7142 112.6391 111.0025 109.9101 108.805 106.941 107.325 109.973 112.3602 111.2055 107.0007 107.42 108.673 120.0074 119.9984 119.9942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D88 D89 D90 D91 D92 37 37 11 11 11 12 12 12 16 16 16 4 4 4 12 12 12 16 16 16 4 4 4 11 11 11 16 16 16 13 13 13 14 14 14 17 17 17 5 5 5 14 14 14 17 17 17 5 5 5 13 13 13 17 17 17 2 2 18 18 19 19 3 3 20 20 21 21 4 4 9 9 4 4 8 8 5 5 10 10 5 5 8 8 6 6 23 23 7 7 24 24 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 15 15 4 4 4 4 4 4 4 4 4 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 15 15 15 15 15 15 15 15 9 10 6 18 19 6 18 19 6 18 19 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 7 20 21 7 20 21 7 20 21 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 8 9 8 9 8 9 8 10 8 10 8 10 7 22 7 22 15 23 15 23 6 22 6 22 15 24 15 24 1 10 1 10 1 9 1 9 0.0976 -179.9141 -56.2772 -179.6375 65.691 65.8148 -57.5455 -172.217 -176.0127 60.627 -54.0446 70.343 -52.17 -170.8448 -51.8178 -174.3308 66.9944 -170.4072 67.0797 -51.5951 170.68 -70.3335 52.0736 -65.8391 53.1474 175.5546 52.8856 171.8721 -65.7208 -55.3433 66.8707 -179.1206 67.0064 -170.7796 -56.771 -174.8166 -52.6026 61.4061 68.8615 -53.4302 -172.0054 -53.8978 -176.1894 65.2353 -172.2499 65.4585 -53.1168 170.6107 -70.3185 51.7505 -65.8014 53.2694 175.3384 52.7968 171.8675 -66.0634 90.0002 -89.9948 -146.4409 33.5641 -32.0341 147.9709 -89.9759 89.9925 148.0271 -32.0044 33.6907 -146.3408 -179.9927 0.692 0.0022 -179.3131 179.9841 -0.4501 -0.0108 179.555 179.9697 -0.7123 0.0012 179.3192 -179.9644 0.3543 0.0041 -179.6772 -179.9957 0.016 0.4357 -179.5526 179.999 -0.0127 -0.3163 179.672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 222 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 37 37 37 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= 9045 NPrTT= 44932 LenC2= 8498 LenP2D= 28150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.59D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00247 0.00313 0.00334 0.00348 0.00359 0.00361 0.00744 0.00840 0.01639 0.01747 0.02152 0.02158 0.02167 0.02187 0.02199 0.02226 0.02247 0.02352 0.03238 0.03561 0.04222 0.04444 0.04723 0.04838 0.04854 0.04872 0.05286 0.05402 0.05477 0.05481 0.05485 0.05515 0.05550 0.05552 0.05562 0.05568 0.09624 0.09795 0.13122 0.13160 0.15224 0.15677 0.15925 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16011 0.16018 0.16098 0.16346 0.17192 0.17340 0.17617 0.18442 0.22074 0.22554 0.23260 0.23414 0.23876 0.24404 0.24851 0.25900 0.27974 0.28766 0.29353 0.29373 0.29386 0.29846 0.31874 0.33425 0.33847 0.33888 0.33907 0.33968 0.34015 0.34082 0.34118 0.34120 0.34139 0.34151 0.34237 0.34244 0.34266 0.34308 0.34404 0.34412 0.34547 0.34702 0.35154 0.35210 0.35309 0.42487 0.43041 0.45746 0.46449 0.47403 0.48931 0.50161 0.52834 RFO step: Lambda=-5.04072514D-08. 1 2 3 0.00190969 0.00000203 0.00000000 0.00000132 0.00000006 0.00000006 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 R35 R36 R37 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 A65 A66 A67 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 D88 D89 D90 D91 D92 2.66488 1.86956 2.96255 2.92221 2.92241 2.09977 2.96333 2.92248 2.92185 2.09986 2.87867 2.09420 2.09345 2.87852 2.09318 2.09391 2.67942 2.68016 2.68455 2.67450 2.07301 2.67126 2.07686 2.66642 2.06878 2.08886 2.09122 2.09011 2.08998 2.08881 2.09195 2.08848 2.09132 2.09022 2.09009 2.08901 2.09134 1.92951 1.96111 1.95979 1.84129 1.93581 1.87961 1.88010 1.95925 1.96114 1.84108 1.93686 1.87991 1.87941 2.02065 1.87832 1.87935 1.90949 1.90505 1.86476 2.01744 1.87854 1.87981 1.90904 1.90665 1.86650 2.11155 2.10243 2.06916 2.10860 2.10180 2.07276 2.12572 2.07842 2.07895 2.09415 2.08941 2.09952 2.09290 2.11591 2.07427 1.93697 1.94436 1.93146 1.88207 1.88349 1.88317 1.93163 1.93606 1.94391 1.88306 1.88191 1.88501 1.93771 1.94402 1.93135 1.88190 1.88382 1.88271 1.93094 1.93678 1.94458 1.88315 1.88351 1.88258 2.13545 2.03607 2.11160 0.00230 3.13244 -1.09866 3.04272 1.03815 1.09800 -1.04380 -3.04838 3.14121 0.99941 -1.00516 1.12817 -0.96926 -3.06437 -1.08145 3.10430 1.00920 -3.13470 1.05106 -1.04405 3.06139 -1.13217 0.96806 -1.01144 1.07818 -3.10477 1.04151 3.13113 -1.05183 -1.10443 1.03476 3.04170 1.09322 -3.05078 -1.04384 3.13618 -1.00782 0.99912 1.12406 -0.97343 -3.06766 -1.08672 3.09898 1.00475 -3.13990 1.04579 -1.04843 3.05866 -1.13478 0.96332 -1.01479 1.07496 -3.11012 1.03870 3.12845 -1.05663 1.57092 -1.58127 -2.58701 0.54399 -0.55222 2.57879 -1.57918 1.56983 2.58109 -0.55308 0.54355 -2.59063 -3.13987 0.01634 0.01211 -3.11486 -3.13817 -0.01232 -0.00691 3.11894 3.13611 -0.02011 -0.01278 3.11419 -3.14066 0.01667 0.00820 -3.11765 3.13238 0.00272 0.00662 -3.12303 -3.13369 -0.00338 -0.00746 3.12285 0.00001 0.00001 0.00005 -0.00003 -0.00003 0.00000 0.00003 -0.00002 -0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00004 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -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 0.00000 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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 0.00005 -0.00002 0.00010 -0.00004 -0.00001 -0.00004 0.00008 -0.00002 -0.00001 -0.00004 -0.00002 0.00000 0.00001 -0.00004 0.00002 -0.00001 -0.00003 0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00006 -0.00008 -0.00005 0.00007 0.00008 0.00006 -0.00003 -0.00009 -0.00003 0.00005 0.00005 0.00006 0.00003 -0.00002 -0.00003 0.00007 -0.00001 -0.00005 0.00003 0.00002 -0.00005 0.00008 -0.00003 -0.00007 -0.00001 0.00000 0.00001 -0.00008 0.00008 0.00000 0.00000 0.00002 -0.00002 -0.00002 -0.00002 0.00004 -0.00001 0.00004 -0.00002 0.00001 0.00000 0.00001 0.00007 -0.00006 -0.00003 0.00004 0.00003 0.00000 -0.00005 -0.00003 0.00000 -0.00002 0.00002 0.00002 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-0.00062 -0.00060 -0.00069 -0.00071 -0.00069 -0.00175 -0.00156 -0.00159 -0.00179 -0.00159 -0.00162 -0.00185 -0.00165 -0.00168 0.00008 0.00002 0.00009 0.00023 0.00018 0.00024 0.00019 0.00014 0.00020 -0.00068 -0.00064 -0.00070 -0.00061 -0.00057 -0.00063 -0.00060 -0.00056 -0.00062 0.00022 0.00020 0.00011 0.00009 0.00019 0.00018 -0.00053 -0.00058 -0.00068 -0.00073 -0.00078 -0.00083 0.00010 -0.00002 0.00012 0.00000 -0.00001 -0.00006 -0.00003 -0.00007 -0.00018 -0.00006 -0.00013 -0.00001 0.00011 0.00009 0.00006 0.00005 0.00001 -0.00004 0.00006 0.00000 -0.00002 0.00003 -0.00001 0.00004 0.00004 0.00000 0.00025 -0.00014 -0.00013 -0.00004 0.00019 -0.00011 -0.00013 -0.00004 -0.00007 0.00001 0.00002 -0.00012 0.00004 0.00003 -0.00005 0.00003 0.00006 -0.00006 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00007 0.00004 0.00002 -0.00001 -0.00001 -0.00003 0.00006 0.00004 0.00004 0.00000 0.00002 0.00001 -0.00010 -0.00001 0.00005 0.00002 0.00004 0.00015 -0.00031 -0.00001 0.00004 0.00005 0.00010 -0.00002 -0.00008 -0.00002 0.00008 0.00005 -0.00001 -0.00002 0.00009 -0.00021 0.00022 -0.00003 -0.00005 -0.00001 0.00000 0.00001 -0.00020 0.00024 -0.00004 0.00002 0.00008 -0.00009 -0.00005 0.00000 0.00005 0.00001 0.00003 -0.00004 -0.00004 -0.00001 0.00010 0.00008 -0.00004 -0.00009 0.00013 -0.00007 -0.00002 -0.00005 -0.00006 0.00008 0.00000 -0.00001 0.00003 0.00012 -0.00006 -0.00007 0.00013 -0.00006 -0.00007 -0.00001 -0.00003 0.00003 -0.00003 -0.00002 0.00005 -0.00029 -0.00021 -0.00058 -0.00061 -0.00054 -0.00059 -0.00061 -0.00055 -0.00060 -0.00063 -0.00057 -0.00018 -0.00025 -0.00020 -0.00010 -0.00016 -0.00011 -0.00018 -0.00025 -0.00019 -0.00081 -0.00084 -0.00080 -0.00083 -0.00086 -0.00082 -0.00076 -0.00079 -0.00075 -0.00190 -0.00156 -0.00168 -0.00197 -0.00164 -0.00175 -0.00203 -0.00169 -0.00181 -0.00020 -0.00034 -0.00026 0.00007 -0.00007 0.00000 -0.00010 -0.00024 -0.00016 -0.00078 -0.00073 -0.00079 -0.00079 -0.00074 -0.00080 -0.00065 -0.00061 -0.00066 0.00009 0.00011 0.00003 0.00005 0.00009 0.00011 -0.00078 -0.00085 -0.00104 -0.00112 -0.00109 -0.00116 0.00016 -0.00007 0.00013 -0.00009 -0.00006 -0.00008 -0.00004 -0.00006 -0.00021 0.00002 -0.00013 0.00009 0.00011 0.00015 0.00004 0.00008 0.00002 -0.00005 0.00005 -0.00003 -0.00002 0.00005 -0.00005 0.00002 2.66492 1.86956 2.96280 2.92208 2.92228 2.09973 2.96352 2.92237 2.92172 2.09982 2.87860 2.09421 2.09347 2.87840 2.09321 2.09394 2.67937 2.68019 2.68462 2.67444 2.07301 2.67123 2.07685 2.66641 2.06878 2.08884 2.09119 2.09018 2.09003 2.08883 2.09194 2.08846 2.09129 2.09027 2.09013 2.08905 2.09135 1.92953 1.96113 1.95969 1.84127 1.93586 1.87962 1.88014 1.95939 1.96083 1.84107 1.93690 1.87996 1.87950 2.02063 1.87824 1.87933 1.90957 1.90510 1.86475 2.01741 1.87862 1.87960 1.90926 1.90662 1.86645 2.11154 2.10243 2.06917 2.10840 2.10204 2.07272 2.12575 2.07850 2.07885 2.09410 2.08941 2.09957 2.09291 2.11594 2.07423 1.93693 1.94435 1.93155 1.88215 1.88345 1.88309 1.93175 1.93599 1.94389 1.88301 1.88185 1.88509 1.93771 1.94400 1.93138 1.88202 1.88375 1.88264 1.93107 1.93673 1.94452 1.88314 1.88348 1.88261 2.13543 2.03606 2.11164 0.00201 3.13223 -1.09924 3.04211 1.03760 1.09741 -1.04441 -3.04893 3.14061 0.99878 -1.00573 1.12799 -0.96951 -3.06457 -1.08155 3.10414 1.00909 -3.13488 1.05081 -1.04425 3.06059 -1.13301 0.96726 -1.01227 1.07732 -3.10560 1.04075 3.13034 -1.05258 -1.10633 1.03320 3.04002 1.09125 -3.05241 -1.04559 3.13415 -1.00951 0.99731 1.12386 -0.97376 -3.06791 -1.08666 3.09890 1.00475 -3.14000 1.04555 -1.04860 3.05788 -1.13551 0.96254 -1.01558 1.07422 -3.11092 1.03805 3.12785 -1.05729 1.57100 -1.58116 -2.58699 0.54404 -0.55213 2.57890 -1.57996 1.56898 2.58005 -0.55420 0.54246 -2.59179 -3.13972 0.01627 0.01225 -3.11495 -3.13823 -0.01240 -0.00695 3.11888 3.13590 -0.02009 -0.01291 3.11428 -3.14055 0.01682 0.00824 -3.11758 3.13240 0.00267 0.00667 -3.12307 -3.13371 -0.00332 -0.00751 3.12287 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000010 0.008554 0.001910 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.194745e-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 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 37 4 11 12 16 5 13 14 17 6 18 19 7 20 21 8 9 8 10 22 15 23 15 24 25 26 27 28 29 30 31 32 33 34 35 36 1.4102 0.9893 1.5677 1.5464 1.5465 1.1111 1.5681 1.5465 1.5462 1.1112 1.5233 1.1082 1.1078 1.5232 1.1077 1.108 1.4179 1.4183 1.4206 1.4153 1.097 1.4136 1.099 1.411 1.0948 1.1054 1.1066 1.106 1.106 1.1053 1.107 1.1052 1.1067 1.1061 1.106 1.1055 1.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A65 A66 A67 15 4 4 4 11 11 12 5 5 5 13 13 14 2 2 2 6 6 18 3 3 3 7 7 20 4 4 8 5 5 8 6 6 7 6 6 15 7 7 15 2 2 2 25 25 26 2 2 2 28 28 29 3 3 3 31 31 32 3 3 3 34 34 35 1 1 9 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 37 11 12 16 12 16 16 13 14 17 14 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 9 9 8 10 10 7 22 22 15 23 23 15 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 9 10 10 110.5529 112.3636 112.2879 105.4979 110.9139 107.6935 107.7217 112.2565 112.3648 105.4861 110.9738 107.7112 107.6821 115.7747 107.6196 107.6787 109.4056 109.1512 106.8427 115.5906 107.6323 107.7052 109.3798 109.243 106.9424 120.9829 120.4601 118.5543 120.8139 120.4241 118.7607 121.795 119.085 119.1148 119.986 119.7143 120.2936 119.9143 121.2327 118.847 110.9801 111.4037 110.6643 107.8348 107.9163 107.8979 110.674 110.9282 111.3778 107.8915 107.8256 108.003 111.0227 111.384 110.6585 107.8251 107.9347 107.8714 110.6346 110.9694 111.4165 107.8966 107.9171 107.8641 122.3525 116.6585 120.9857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D87 D88 D89 D90 D91 37 37 11 11 11 12 12 12 16 16 16 4 4 4 12 12 12 16 16 16 4 4 4 11 11 11 16 16 16 13 13 13 14 14 14 17 17 17 5 5 5 14 14 14 17 17 17 5 5 5 13 13 13 17 17 17 2 2 18 18 19 19 3 3 20 20 21 21 4 4 9 9 4 4 8 8 5 5 10 10 5 5 8 8 6 6 23 23 7 7 24 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 15 15 4 4 4 4 4 4 4 4 4 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 15 15 15 15 15 15 15 9 10 6 18 19 6 18 19 6 18 19 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 7 20 21 7 20 21 7 20 21 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 8 9 8 9 8 9 8 10 8 10 8 10 7 22 7 22 15 23 15 23 6 22 6 22 15 24 15 24 1 10 1 10 1 9 1 0.1317 179.4758 -62.9487 174.3351 59.4814 62.9108 -59.8055 -174.6591 179.9783 57.262 -57.5917 64.6393 -55.5345 -175.5754 -61.9626 177.8635 57.8226 -179.6051 60.2211 -59.8198 175.4048 -64.8686 55.4658 -57.9514 61.7752 -177.8904 59.6739 179.4004 -60.2651 -63.2789 59.2874 174.2766 62.6369 -174.7967 -59.8075 179.6897 -57.7439 57.2453 64.404 -55.7732 -175.7637 -62.2645 177.5583 57.5678 -179.9032 59.9196 -60.0709 175.2481 -65.0179 55.1944 -58.1431 61.5909 -178.1968 59.5133 179.2473 -60.5404 90.007 -90.5999 -148.2249 31.1682 -31.6397 147.7535 -90.4803 89.9445 147.8857 -31.6894 31.1429 -148.4322 -179.9015 0.9362 0.694 -178.4683 -179.8039 -0.7058 -0.3961 178.7019 179.6857 -1.1522 -0.7321 178.4299 -179.9465 0.9554 0.4697 -178.6284 179.4723 0.1561 0.3794 -178.9367 -179.5471 -0.1935 -0.4275 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 184.14919999999995 AuxInfo=1/0/N:11,12,13,14,4,5,8,9,10,2,3,6,7,15,1/E:(1,2,3,4)(5,6)(8,9)(10,11)(12,13)/CRV:7.3,8.3,9.3,12.3,13.3,14.3/rA:37OCCCCC3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s6s7;s6;s7;s2;s2;s3;s3;s1s9s10;s2;s3;s4;s4;s5;s5;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.618600 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4.566662 2.427693 6.760358 1.779541 0.000000 4.950200 6.824452 2.176742 5.935542 1.107661 4.597919 2.160313 3.405368 4.851014 2.685162 6.476526 7.369878 2.795833 3.517835 4.068424 7.765457 2.428156 6.644469 5.953014 0.000000 5.766577 5.939254 2.177992 5.107048 1.108049 4.085740 2.158842 2.691160 4.845140 3.397951 5.419982 6.802717 3.517635 2.803186 4.564719 6.755516 2.426051 5.954855 4.858347 1.780452 0.000000 5.308215 3.525840 3.531434 2.757345 2.757022 2.173931 2.176698 1.096991 3.430834 3.432197 3.170227 4.590786 4.603477 3.179089 3.899421 4.280528 4.280082 3.730923 2.488585 3.727891 2.483164 0.000000 2.733362 3.532377 6.308910 2.758708 5.466759 2.182800 3.943524 3.436975 1.099027 3.452370 4.603613 3.177364 6.363854 6.352033 2.184804 4.282034 7.343087 2.486451 3.729470 5.926473 5.922273 4.341944 0.000000 2.589520 6.315513 3.543529 5.466449 2.780099 3.943186 2.192779 3.445001 3.438651 1.094753 6.374755 6.361995 3.177521 4.603892 2.163326 7.347856 4.301838 5.920456 5.924001 2.513955 3.753557 4.353039 4.339952 0.000000 5.807615 2.199349 4.556796 2.886172 4.611280 2.904323 3.837388 2.895965 3.859335 4.596953 1.105376 2.823357 5.084731 3.522147 4.597425 3.093316 5.496547 3.892933 3.228700 5.653508 4.756434 2.790849 4.405757 5.522262 0.000000 7.025732 2.205646 5.490198 2.821086 5.334060 3.488988 4.704247 3.462750 4.760913 5.703354 1.106625 3.519132 6.376133 4.370561 5.717917 2.516617 6.253093 3.801962 2.580907 6.406798 5.102498 2.871789 5.227100 6.698050 1.787670 0.000000 7.231104 2.195841 6.234814 3.547065 6.342938 4.203519 5.576604 4.484919 5.137406 6.300982 1.106039 2.785544 6.770492 5.021694 6.104531 2.502590 7.102560 4.349609 3.789092 7.404845 6.363935 4.222800 5.391651 7.257591 1.788122 1.788923 0.000000 6.323157 2.196002 7.411800 3.546239 7.303451 4.202717 6.118364 5.133010 4.484410 6.302304 2.786715 1.105971 7.558532 6.557541 5.571508 2.502268 8.449505 3.788001 4.350024 8.204347 7.585483 5.380123 4.230063 7.247513 3.163099 3.800727 2.566862 0.000000 4.586087 2.198763 6.108156 2.885949 5.896895 2.903280 4.610238 3.848794 2.900834 4.598145 2.821066 1.105350 6.121526 5.542913 3.835936 3.093183 7.196896 3.232935 3.891240 6.695188 6.339816 4.387414 2.808318 5.507795 2.646852 3.845289 3.158557 1.787764 0.000000 5.322638 2.205704 7.584161 2.818915 7.126883 3.485717 5.737458 4.755266 3.453745 5.703373 3.519271 1.107014 7.738520 7.030202 4.695704 2.517251 8.649491 2.580052 3.801764 7.893740 7.422344 5.215467 2.869999 6.676805 3.847386 4.380530 3.800182 1.788361 1.789875 0.000000 4.470935 6.138956 2.199863 5.913412 2.883191 4.616580 2.899766 3.859713 4.587932 2.876697 5.599999 6.133301 1.105175 2.827441 3.811066 7.230979 3.093827 6.703219 6.363272 3.221297 3.891430 4.406783 5.506732 2.783669 4.517669 5.993396 6.196761 6.687800 5.187279 6.832256 0.000000 5.206637 7.608374 2.205565 7.142637 2.820906 5.749261 3.492480 4.767619 5.708907 3.454680 7.069364 7.751838 1.106679 3.519437 4.695251 8.675692 2.514800 7.905971 7.439839 2.577414 3.801474 5.228104 6.695075 2.885940 6.022025 7.282135 7.751310 8.384480 6.839321 8.391657 1.787441 0.000000 6.206791 7.423539 2.195934 7.309422 3.546497 6.116682 4.199976 5.136950 6.289367 4.468712 6.589429 7.547897 1.106095 2.784567 5.551165 8.467392 2.504616 8.205018 7.601062 3.786829 4.350677 5.390684 7.241458 4.227429 5.504953 6.826610 7.062714 7.972505 6.661617 8.360761 1.788214 1.788711 0.000000 7.151333 6.229787 2.195286 6.343510 3.546875 5.568127 4.199122 4.484717 6.283077 5.120865 5.028166 6.735439 2.788639 1.106030 6.082409 7.109536 2.499784 7.402905 6.381239 4.349313 3.789956 4.232627 7.236747 5.392128 4.101486 4.994753 5.403163 7.031984 6.138477 7.712482 3.170358 3.800600 2.567069 0.000000 5.743849 4.558885 2.199105 4.617778 2.889274 3.831042 2.900498 2.901631 4.576084 3.838603 3.542701 5.052119 2.821204 1.105456 4.570396 5.511055 3.093063 5.655239 4.782970 3.893054 3.237819 2.814730 5.496575 4.396255 2.531478 3.675024 4.114126 5.478320 4.458948 5.984420 2.650772 3.846815 3.154757 1.787955 0.000000 6.957991 5.460238 2.205688 5.317974 2.818835 4.681943 3.477710 3.448930 5.676878 4.741406 4.338147 6.322634 3.519944 1.106691 5.691830 6.236087 2.518611 6.392645 5.103609 3.802453 2.582245 2.866498 6.665160 5.229452 3.616616 3.988528 4.955285 6.773759 5.921087 7.230849 3.849443 4.380655 3.800874 1.789188 1.788121 0.000000 0.989328 5.715602 6.558477 4.984485 5.776449 3.936575 4.428284 4.679075 2.528185 3.240285 6.525677 5.129644 6.148441 7.047094 1.986710 6.571609 7.533096 4.813433 5.872259 5.854966 6.528315 5.761632 2.362935 3.561000 6.025621 7.190661 7.272144 6.041674 4.405765 4.870650 5.267989 6.142360 7.034832 7.843116 6.334835 7.614163 0.000000 0.6748789 0.4164935 0.3029596 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= 191 191 191 191 191 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 9045 NPrTT= 44932 LenC2= 8441 LenP2D= 27739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.69D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -620.639325012647 -620.762507656555 -0.123182643908 -621.037123324231 -0.274615667676 -621.040941728484 -0.003818404253 -621.055250840760 -0.014309112277 -621.055694298758 -0.000443457997 -621.055726790997 -0.000032492239 -621.055730643373 -0.000003852376 -621.056051148509 -0.000320505136 -621.056051565155 -0.000000416646 -621.056051532959 0.000000032196 -621.056051777036 -0.000000244077 -621.056051785373 -0.000000008337 -621.056051785642 -0.000000000269 -621.056051785660 -0.000000000018 -621.056051785674 -0.000000000014 -621.056051786 16 6.187231898688e+02 -3.512512112151e+03 1.238350496243e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 402653184 MDV= 223621255 LenX= 223621255 LenY= 223583178 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.81205833e-01 3.24206366e-01 -7.21662327e-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 28 29 30 31 32 33 34 35 36 37 8 6 6 6 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 -0.015477135 -0.026978826 0.012600898 -0.006311283 -0.008219408 0.005355255 0.011409830 -0.001190128 0.001121432 -0.000207760 0.000810414 -0.009624824 -0.013938404 -0.002238105 -0.006431879 0.028584120 0.013808567 -0.008657765 -0.008586905 0.003253906 -0.002747953 -0.006647729 0.003861014 -0.003536594 0.001514253 -0.006753959 0.002432890 -0.007499170 -0.010351993 0.003876572 0.004932142 0.007595969 0.000688385 0.008681506 0.004574933 0.005930333 -0.007813824 0.001575218 0.002992660 -0.005450064 0.007481158 0.001771112 0.000095991 0.016063069 -0.006306115 0.006052438 0.003231753 -0.003506089 -0.006860564 0.001345061 -0.003148446 0.006325017 -0.003797202 0.001351388 -0.001743935 0.005270196 -0.004318256 -0.005445380 -0.004629661 0.000810216 0.000850076 0.006345742 -0.003463877 0.000248995 0.004374489 -0.003104869 0.007738585 -0.002829066 0.000630853 -0.003749289 -0.003318420 0.000836374 -0.005333191 -0.004396602 0.000651737 -0.004208523 0.003905619 -0.004999629 0.002890371 0.005259092 0.004576585 0.003666173 0.003480826 0.005813147 -0.006189575 -0.003041955 0.000235706 0.004461053 -0.005978598 -0.001258257 0.006014094 -0.002560610 -0.000331848 -0.002795583 -0.007028303 0.000479162 -0.003788599 0.003903447 0.005186571 -0.002736507 0.005387021 0.004793958 0.006536762 -0.003403699 0.001033433 0.002175509 0.004050719 -0.006030727 0.012606506 -0.008861678 0.004298461 0.028584120 0.006873692 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -621.069842670591 -621.069851169291 -0.000008498700 -621.069851124149 0.000000045142 -621.069851189553 -0.000000065404 -621.069851191861 -0.000000002309 -621.069851192301 -0.000000000440 -621.069851192331 -0.000000000030 -621.069851192320 0.000000000011 -621.069851192 8 6.176836023681e+02 -3.462162178241e+03 1.213822361766e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739270. IVT= 133860 IEndB= 133860 NGot= 402653184 MDV= 223621255 LenX= 223621255 LenY= 223583178 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.786080 -9.960051 -9.909347 -9.907191 -9.902871 -9.899771 -9.898173 -9.893619 -9.891001 -9.890258 -9.887983 -9.877464 -9.876241 -9.874239 -9.872706 -0.962619 -0.774914 -0.732480 -0.718105 -0.678998 -0.668094 -0.612514 -0.611655 -0.605876 -0.604152 -0.548829 -0.530782 -0.503667 -0.477857 -0.459848 -0.437526 -0.421994 -0.410367 -0.404593 -0.384602 -0.377224 -0.374766 -0.364412 -0.353304 -0.351636 -0.346023 -0.332118 -0.329050 -0.324628 -0.321183 -0.306010 -0.302767 -0.298599 -0.295481 -0.289181 -0.282324 -0.278048 -0.274047 -0.262030 -0.261171 -0.208189 -0.188313 -0.031419 -0.019189 0.036477 0.073239 0.083405 0.093776 0.097635 0.111780 0.115205 0.126365 0.130859 0.135836 0.139116 0.140952 0.144616 0.147169 0.152762 0.155466 0.157534 0.159470 0.162258 0.171169 0.177195 0.186873 0.192857 0.194989 0.203040 0.209132 0.209610 0.219361 0.222238 0.228088 0.231004 0.236088 0.252253 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6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13231 0.85944 0.94845 0.90074 1.11458 1.07163 1.26616 0.32739 0.33066 0.49216 1.17439 0.81419 0.72728 0.54387 0.88327 0.85308 0.85368 0.10664 0.03801 0.03426 1.17439 0.81419 0.72731 0.54412 0.88439 0.85219 0.85321 0.11068 0.03554 0.03344 1.17428 0.81414 0.72091 0.69634 0.87971 0.90053 0.88863 0.15550 0.19686 0.17108 1.17428 0.81415 0.72112 0.69629 0.87671 0.90463 0.88751 0.14703 0.20465 0.16730 1.17442 0.81396 0.75751 0.38287 0.91435 0.87815 0.77924 -0.19157 -0.17631 0.10938 1.17443 0.81396 0.75743 0.38527 0.91228 0.88166 0.77684 -0.18646 -0.17530 0.12106 1.17434 0.81392 0.74472 0.58536 0.90869 0.89930 0.82037 0.12423 0.27014 0.27957 1.17430 0.81403 0.73894 0.58343 0.90575 0.89994 0.83878 0.18037 0.20031 0.27212 1.17431 0.81401 0.74463 0.58170 0.91663 0.90142 0.82247 0.20088 0.15884 0.23615 1.17426 0.81431 0.72461 0.69658 0.90341 0.88637 0.91240 0.18397 0.17959 0.22275 1.17426 0.81433 0.72485 0.69319 0.91634 0.90333 0.88222 0.23159 0.19521 0.16844 1.17426 0.81433 0.72475 0.69393 0.91871 0.90277 0.88111 0.23556 0.18798 0.16767 1.17426 0.81431 0.72477 0.69582 0.90543 0.88447 0.91185 0.18914 0.17613 0.22251 1.17447 0.81395 0.77426 0.31827 0.97073 0.75958 0.79467 -0.09879 0.02451 0.16938 0.51739 0.28251 0.51743 0.28286 0.51423 0.28225 0.51394 0.27636 0.51395 0.27841 0.51409 0.27853 0.51667 0.24528 0.51381 0.26037 0.51209 0.22893 0.51078 0.25997 0.51158 0.28453 0.51111 0.27863 0.51111 0.27653 0.51037 0.25793 0.51181 0.28696 0.51028 0.25632 0.51154 0.28340 0.51118 0.27940 0.51117 0.27856 0.51093 0.26193 0.51168 0.28540 0.48576 0.16315 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 36 37 O C C C 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 -0.443509 -0.028658 -0.029447 -0.597987 -0.593669 0.557999 0.538821 -0.620639 -0.607959 -0.551040 -0.698264 -0.703750 -0.701066 -0.698671 0.298962 0.200105 0.199713 0.203525 0.209700 0.207635 0.207383 0.238046 0.225826 0.258983 0.229245 0.203894 0.210258 0.212354 0.231695 0.201229 0.233402 0.205053 0.209414 0.210271 0.227139 0.202919 0.351088 0.00000 5.94054188e-01 3.16615317e-01 -4.61558464e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5099 0.8048 -0.1173 1.7150 -84.9731 -92.8318 -95.8104 -6.4929 1.7390 -2.4726 6.2320 -1.6267 -4.6053 -6.4929 1.7390 -2.4726 -1.8217 -32.7930 -13.3641 27.7561 -17.8895 -6.6182 0.9653 -0.7719 -1.4450 -7.2472 -3084.7233 -1681.4257 -556.7219 -26.4300 16.5560 -134.0124 -32.9298 18.7654 -12.0113 -750.0272 -616.5730 -366.1086 0.1613 35.0851 -15.1421 0 -621.0698512 3.643E-9 1.652E-5 4.6333374,-1.2094349,-3.4239025,-4.8272937,1.2928868,-1.8383526 C01 [X(C14H22O1)] 0.5940542 0.3166153 -0.0461558 @ -0.000006306 0.000001796 0.000007327 0.000004431 0.000021927 0.000053052 -0.000019294 0.000019564 0.000049598 -0.000030008 -0.000046651 -0.000033750 0.000058831 -0.000015798 -0.000027553 -0.000006167 0.000010259 -0.000002853 -0.000054001 -0.000022602 0.000011715 0.000031219 -0.000003692 -0.000012532 -0.000014474 -0.000022200 0.000014194 0.000015404 0.000029579 -0.000003178 0.000018889 -0.000030306 -0.000010820 -0.000003017 0.000005400 -0.000031512 0.000008013 0.000011470 -0.000025694 -0.000012209 -0.000025960 -0.000017434 -0.000000832 0.000025538 -0.000017478 0.000002110 -0.000002027 0.000010423 0.000002741 0.000009897 -0.000001708 0.000002481 0.000001226 0.000004345 0.000003996 -0.000001121 0.000005830 -0.000005012 0.000006503 -0.000010872 -0.000002560 0.000017633 0.000005147 -0.000005665 -0.000001217 0.000002344 -0.000005965 -0.000002277 -0.000000508 0.000000169 0.000002287 -0.000003496 0.000003320 -0.000004488 0.000001723 0.000011050 -0.000003940 0.000007740 0.000003111 0.000006780 0.000006694 0.000006114 -0.000009143 0.000009189 -0.000011648 0.000000609 0.000004770 -0.000002170 -0.000000395 0.000001823 -0.000003416 0.000007525 0.000001573 -0.000003078 0.000016826 -0.000002475 -0.000004772 0.000008782 0.000002830 0.000005199 0.000010975 -0.000001685 0.000012321 -0.000008062 0.000007024 0.000001143 -0.000001178 -0.000004453 0.000000052 -0.000013521 0.000000662 184.14919999999995 AuxInfo=1/0/N:11,12,13,14,4,5,8,9,10,2,3,6,7,15,1/E:(1,2,3,4)(5,6)(8,9)(10,11)(12,13)/CRV:7.3,8.3,9.3,12.3,13.3,14.3/rA:37OCCCCC3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s6s7;s6;s7;s2;s2;s3;s3;s1s9s10;s2;s3;s4;s4;s5;s5;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000104166 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:11,12,13,14,4,5,8,9,10,2,3,6,7,15,1/E:(1,2,3,4)(5,6)(8,9)(10,11)(12,13)/CRV:7.3,8.3,9.3,12.3,13.3,14.3/rA:37OCCCCC3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s6s7;s6;s7;s2;s2;s3;s3;s1s9s10;s2;s3;s4;s4;s5;s5;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31042.inp" -scrdir="/scratch/" chk=000104166-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000104166 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 16 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000172 0.000039 0.038247 0.013506 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.741525e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1009.5863862846 194 448 194 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 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 0 0 184.14919999999995 AuxInfo=1/0/N:11,12,13,14,4,5,8,9,10,2,3,6,7,15,1/E:(1,2,3,4)(5,6)(8,9)(10,11)(12,13)/CRV:7.3,8.3,9.3,12.3,13.3,14.3/rA:37OCCCCC3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s6s7;s6;s7;s2;s2;s3;s3;s1s9s10;s2;s3;s4;s4;s5;s5;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.820420 0.000000 5.727510 6.296611 0.000000 5.027807 1.567715 5.890360 0.000000 4.950648 5.888918 1.568127 5.118559 0.000000 3.759304 2.618232 4.737805 1.523327 3.873915 0.000000 3.707436 4.741725 2.615875 3.875952 1.523249 2.480135 0.000000 4.211617 3.476329 3.477442 2.560213 2.560343 1.417886 1.420604 0.000000 2.473924 3.474697 5.240143 2.553923 4.367840 1.418278 2.844598 2.438104 0.000000 2.401067 5.250514 3.463638 4.372213 2.550830 2.848896 1.415285 2.440475 2.458215 0.000000 6.431573 1.546369 5.517242 2.587232 5.428380 3.175893 4.598458 3.426136 4.238525 5.378314 0.000000 5.397874 1.546472 6.809030 2.586171 6.516301 3.174108 5.236641 4.232948 3.423790 5.378557 2.547575 0.000000 5.285353 6.826752 1.546512 6.526797 2.586074 5.240318 3.173960 4.240661 5.371875 3.411207 6.152367 7.002543 0.000000 6.355796 5.508178 1.546178 5.426017 2.587435 4.587360 3.169699 3.423746 5.358479 4.220571 4.446770 6.116226 2.548366 0.000000 1.410196 4.724496 4.710218 3.851130 3.845508 2.452283 2.446584 2.802594 1.413572 1.411007 5.220796 4.590023 4.575149 5.197433 0.000000 6.759468 1.111149 7.268982 2.150186 6.822686 3.514496 5.717023 4.379312 4.374489 6.268117 2.161098 2.161560 7.885560 6.410431 5.698487 0.000000 6.662750 7.262533 1.111196 6.820553 2.150416 5.711627 3.512943 4.377736 6.259383 4.367771 6.408122 7.863510 2.161491 2.160814 5.688066 8.187996 0.000000 5.045787 2.176606 6.824761 1.108201 5.936709 2.161116 4.599436 3.406228 2.686094 4.853857 3.517745 2.800250 7.375523 6.472572 4.071988 2.424697 7.764159 0.000000 5.826046 2.177103 5.948983 1.107806 5.109634 2.157545 4.089113 2.693261 3.397599 4.847672 2.799763 3.517459 6.819776 5.433823 4.566662 2.427693 6.760359 1.779541 0.000000 4.950200 6.824452 2.176742 5.935542 1.107662 4.597920 2.160314 3.405368 4.851014 2.685162 6.476527 7.369878 2.795834 3.517836 4.068424 7.765457 2.428157 6.644470 5.953015 0.000000 5.766577 5.939253 2.177992 5.107048 1.108049 4.085740 2.158841 2.691159 4.845140 3.397951 5.419982 6.802716 3.517635 2.803186 4.564718 6.755515 2.426052 5.954855 4.858347 1.780452 0.000000 5.308216 3.525840 3.531434 2.757345 2.757021 2.173932 2.176697 1.096992 3.430834 3.432197 3.170227 4.590785 4.603476 3.179089 3.899421 4.280527 4.280082 3.730924 2.488586 3.727891 2.483164 0.000000 2.733362 3.532377 6.308909 2.758708 5.466758 2.182800 3.943523 3.436975 1.099028 3.452369 4.603613 3.177364 6.363853 6.352033 2.184804 4.282034 7.343086 2.486452 3.729470 5.926473 5.922272 4.341944 0.000000 2.589520 6.315513 3.543529 5.466449 2.780099 3.943186 2.192780 3.445000 3.438651 1.094753 6.374755 6.361995 3.177521 4.603893 2.163326 7.347856 4.301839 5.920456 5.924001 2.513955 3.753557 4.353039 4.339951 0.000000 5.807615 2.199349 4.556796 2.886172 4.611280 2.904322 3.837387 2.895965 3.859334 4.596953 1.105375 2.823357 5.084731 3.522147 4.597425 3.093316 5.496547 3.892933 3.228700 5.653509 4.756434 2.790849 4.405757 5.522262 0.000000 7.025732 2.205645 5.490198 2.821085 5.334060 3.488988 4.704247 3.462751 4.760913 5.703354 1.106625 3.519131 6.376133 4.370561 5.717917 2.516616 6.253093 3.801962 2.580907 6.406799 5.102498 2.871790 5.227100 6.698050 1.787669 0.000000 7.231104 2.195841 6.234814 3.547065 6.342939 4.203519 5.576604 4.484920 5.137406 6.300982 1.106039 2.785544 6.770493 5.021694 6.104531 2.502590 7.102560 4.349610 3.789092 7.404846 6.363935 4.222801 5.391651 7.257591 1.788122 1.788923 0.000000 6.323157 2.196003 7.411800 3.546238 7.303451 4.202716 6.118363 5.133011 4.484409 6.302303 2.786715 1.105971 7.558532 6.557541 5.571508 2.502268 8.449505 3.788001 4.350023 8.204347 7.585483 5.380123 4.230063 7.247513 3.163099 3.800727 2.566862 0.000000 4.586086 2.198763 6.108155 2.885949 5.896895 2.903280 4.610237 3.848794 2.900833 4.598144 2.821066 1.105350 6.121526 5.542913 3.835936 3.093182 7.196896 3.232935 3.891240 6.695188 6.339815 4.387414 2.808318 5.507795 2.646852 3.845289 3.158557 1.787764 0.000000 5.322638 2.205704 7.584161 2.818914 7.126883 3.485716 5.737458 4.755266 3.453745 5.703372 3.519271 1.107013 7.738520 7.030201 4.695704 2.517250 8.649490 2.580052 3.801763 7.893740 7.422343 5.215466 2.870000 6.676805 3.847386 4.380529 3.800181 1.788360 1.789874 0.000000 4.470935 6.138955 2.199862 5.913411 2.883192 4.616580 2.899766 3.859712 4.587932 2.876697 5.599998 6.133301 1.105175 2.827441 3.811066 7.230978 3.093827 6.703219 6.363272 3.221297 3.891429 4.406782 5.506732 2.783670 4.517669 5.993396 6.196761 6.687799 5.187279 6.832255 0.000000 5.206637 7.608373 2.205565 7.142637 2.820906 5.749261 3.492480 4.767618 5.708906 3.454680 7.069364 7.751838 1.106679 3.519437 4.695251 8.675691 2.514800 7.905971 7.439839 2.577414 3.801474 5.228103 6.695074 2.885940 6.022024 7.282135 7.751310 8.384479 6.839320 8.391656 1.787441 0.000000 6.206791 7.423539 2.195934 7.309422 3.546497 6.116682 4.199976 5.136949 6.289367 4.468711 6.589428 7.547896 1.106095 2.784567 5.551165 8.467391 2.504615 8.205018 7.601061 3.786829 4.350676 5.390683 7.241457 4.227429 5.504952 6.826610 7.062714 7.972505 6.661617 8.360760 1.788214 1.788711 0.000000 7.151334 6.229788 2.195286 6.343511 3.546876 5.568128 4.199123 4.484717 6.283077 5.120866 5.028166 6.735440 2.788639 1.106030 6.082410 7.109536 2.499784 7.402906 6.381240 4.349314 3.789957 4.232628 7.236748 5.392128 4.101487 4.994754 5.403164 7.031984 6.138478 7.712482 3.170359 3.800600 2.567069 0.000000 5.743849 4.558884 2.199105 4.617777 2.889274 3.831041 2.900498 2.901630 4.576084 3.838603 3.542700 5.052118 2.821205 1.105456 4.570396 5.511054 3.093063 5.655239 4.782970 3.893054 3.237819 2.814730 5.496574 4.396255 2.531478 3.675024 4.114127 5.478320 4.458948 5.984419 2.650772 3.846815 3.154757 1.787956 0.000000 6.957991 5.460238 2.205688 5.317974 2.818835 4.681944 3.477710 3.448930 5.676878 4.741406 4.338147 6.322634 3.519945 1.106692 5.691831 6.236087 2.518611 6.392646 5.103610 3.802454 2.582245 2.866497 6.665160 5.229453 3.616616 3.988528 4.955286 6.773759 5.921087 7.230849 3.849444 4.380655 3.800874 1.789189 1.788122 0.000000 0.989327 5.715602 6.558476 4.984486 5.776449 3.936575 4.428284 4.679074 2.528186 3.240285 6.525677 5.129644 6.148440 7.047094 1.986710 6.571608 7.533096 4.813434 5.872259 5.854966 6.528314 5.761632 2.362935 3.561000 6.025621 7.190661 7.272144 6.041674 4.405764 4.870651 5.267988 6.142359 7.034831 7.843117 6.334835 7.614163 0.000000 C14H22O 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 0 0 184.14919999999995 AuxInfo=1/0/N:11,12,13,14,4,5,8,9,10,2,3,6,7,15,1/E:(1,2,3,4)(5,6)(8,9)(10,11)(12,13)/CRV:7.3,8.3,9.3,12.3,13.3,14.3/rA:37OCCCCC3C3C3C3C3CCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s6s7;s6;s7;s2;s2;s3;s3;s1s9s10;s2;s3;s4;s4;s5;s5;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6748789 0.4164935 0.3029596 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= 9045 NPrTT= 44932 LenC2= 8441 LenP2D= 27739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 6.69D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -620.684940220190 -620.799178552061 -0.114238331872 -621.053798657200 -0.254620105138 -621.056674492861 -0.002875835662 -621.068992242945 -0.012317750084 -621.069513023907 -0.000520780962 -621.069544877661 -0.000031853754 -621.069548824889 -0.000003947228 -621.069866915826 -0.000318090937 -621.069867289633 -0.000000373808 -621.069867285593 0.000000004041 -621.069867548830 -0.000000263238 -621.069867560370 -0.000000011540 -621.069867560663 -0.000000000293 -621.069867560694 -0.000000000030 -621.069867560723 -0.000000000030 -621.069867561 16 6.176835019345e+02 -3.462162024902e+03 1.213822269123e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739598. IVT= 134188 IEndB= 134188 NGot= 402653184 MDV= 223620927 LenX= 223620927 LenY= 223582850 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= 18915 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182616119. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 7.81D-15 1.00D-09 XBig12= 2.60D+02 9.10D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 7.81D-15 1.00D-09 XBig12= 5.54D+01 1.79D+00. 111 vectors produced by pass 2 Test12= 7.81D-15 1.00D-09 XBig12= 1.26D-01 3.95D-02. 111 vectors produced by pass 3 Test12= 7.81D-15 1.00D-09 XBig12= 3.65D-05 6.31D-04. 51 vectors produced by pass 4 Test12= 7.81D-15 1.00D-09 XBig12= 3.46D-09 6.91D-06. 3 vectors produced by pass 5 Test12= 7.81D-15 1.00D-09 XBig12= 1.31D-13 3.73D-08. 1 vectors produced by pass 6 Test12= 7.81D-15 1.00D-09 XBig12= 1.65D-16 1.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 499 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.994 -1.789 163.844 -0.702 13.444 116.356 305.858 -0.957 292.091 -0.505 48.986 196.266 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2305.200S 2017-07-28T23:17:19.000+02:00 -18.78608 -9.96006 -9.90935 -9.90719 -9.90287 -9.89977 -9.89818 -9.89362 -9.89101 -9.89026 -9.88799 -9.87746 -9.87624 -9.87425 -9.87271 -0.96262 -0.77492 -0.73248 -0.71811 -0.67900 -0.66810 -0.61252 -0.61166 -0.60588 -0.60415 -0.54883 -0.53078 -0.50367 -0.47786 -0.45985 -0.43753 -0.42200 -0.41037 -0.40459 -0.38460 -0.37723 -0.37477 -0.36441 -0.35330 -0.35164 -0.34603 -0.33212 -0.32905 -0.32463 -0.32118 -0.30601 -0.30277 -0.29860 -0.29548 -0.28918 -0.28232 -0.27805 -0.27405 -0.26203 -0.26117 -0.20819 -0.18831 -0.03142 -0.01919 0.03648 0.07324 0.08340 0.09378 0.09763 0.11178 0.11520 0.12636 0.13086 0.13583 0.13912 0.14095 0.14462 0.14717 0.15276 0.15546 0.15753 0.15947 0.16226 0.17116 0.17719 0.18687 0.19286 0.19499 0.20304 0.20913 0.20961 0.21936 0.22224 0.22809 0.23100 0.23609 0.25225 0.26991 0.27632 0.28344 0.28847 0.29162 0.29828 0.30225 0.31557 0.31906 0.33491 0.33668 0.34022 0.34321 0.34478 0.35590 0.35933 0.37137 0.37834 0.38365 0.39078 0.40098 0.40637 0.42308 0.42470 0.43022 0.44175 0.44658 0.44743 0.47838 0.48184 0.48433 0.48981 0.49933 0.53258 0.53684 0.55089 0.57522 0.58614 0.59599 0.61068 0.61631 0.66843 0.67180 0.67938 0.69268 0.69602 0.73077 0.76213 0.77290 0.83639 0.86609 0.87317 0.87771 0.91584 0.93414 0.94353 0.95241 0.98109 0.99199 1.00768 1.01549 1.02294 1.04466 1.04899 1.06087 1.07984 1.09661 1.09847 1.11877 1.12330 1.13011 1.14915 1.15350 1.16407 1.17091 1.18258 1.26541 1.27018 1.29176 1.31170 1.32880 1.34414 1.35379 1.37283 1.41280 1.48962 1.73051 22.33405 22.51599 22.51721 22.56325 22.59583 22.63262 22.65034 22.66009 22.66336 22.67581 22.67965 22.71243 22.72718 22.80941 41.52668 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 36 37 O C C C 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 -0.443508 -0.028604 -0.029488 -0.598123 -0.593606 0.557929 0.538835 -0.620576 -0.607983 -0.551027 -0.698205 -0.703765 -0.701058 -0.698710 0.298952 0.200098 0.199716 0.203551 0.209741 0.207622 0.207370 0.238043 0.225840 0.258987 0.229231 0.203878 0.210239 0.212359 0.231702 0.201233 0.233406 0.205046 0.209416 0.210286 0.227153 0.202931 0.351089 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 C C C C C C C C C C C C C C -0.092420 0.171493 0.170228 -0.184831 -0.178614 0.557929 0.538835 -0.382533 -0.382143 -0.292040 -0.054856 -0.058471 -0.053189 -0.058339 0.298952 0.00000 -6.03939046e-01 -2.98734020e-01 -3.56513956e-02 1.83994315e+02 -1.78930309e+00 1.63843916e+02 -7.02087536e-01 1.34437767e+01 1.16355530e+02 -0.0005 -0.0002 -0.0001 13.1687 13.6187 16.0964 40.9150 41.7583 73.3965 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.9179 40.9506 73.3956 82.2942 90.6979 110.5107 211.1601 220.2710 222.5115 224.3646 235.2912 246.8123 249.8679 254.4277 271.7107 350.6849 355.5371 366.4525 367.8450 377.2348 442.9130 451.1729 479.7340 504.0540 518.7054 557.7170 648.7101 674.2791 728.0631 772.9962 779.2861 851.4960 872.0036 883.0711 891.5091 895.9978 922.2148 923.6721 933.9920 948.3708 960.7091 962.1887 978.2208 979.6453 987.0012 1086.4994 1088.3158 1097.3331 1099.4985 1139.4597 1168.3913 1177.8982 1191.5022 1193.4537 1224.8131 1229.1521 1269.4962 1271.4036 1297.3591 1307.3446 1329.7003 1330.9077 1346.4222 1359.6159 1374.4513 1377.4495 1391.7351 1393.2706 1394.6001 1446.8488 1465.8305 1467.1326 1468.1680 1469.0309 1469.9999 1475.0345 1482.2160 1484.8572 1486.3537 1488.8063 1490.7086 1602.5536 1622.8010 2956.9800 2957.3846 2969.0732 2969.9738 2971.6072 2972.2655 2980.2838 2981.3915 3031.3140 3033.2105 3061.4442 3062.4323 3065.9470 3066.8162 3070.4621 3070.9543 3075.8621 3076.8059 3102.7627 3121.5421 3154.5955 3580.8898 2.9429 3.2904 3.0847 3.4692 2.9325 3.3568 2.1864 1.0701 1.6778 2.6530 3.4954 1.2065 2.0013 1.2572 2.5231 1.1239 2.2065 2.1380 2.0518 1.7853 3.0471 2.9123 2.3676 4.2466 6.5836 4.7135 3.4226 3.3489 2.0521 3.1934 2.9829 1.5678 1.6599 1.6110 1.5134 1.3935 1.3605 1.2258 2.0140 2.0423 1.5957 1.6450 2.4228 2.7056 5.5598 1.5597 1.5199 1.5821 1.5743 1.4125 1.5893 1.4405 1.8252 1.9122 1.2670 1.2396 1.5007 1.4930 1.4250 2.2838 1.5381 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