Gaussian 09 GINC-KIMIK2131 CBGUSER 000030111 EM64L-G09RevD.01 1-May-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 184.10459999999995 0 1 AuxInfo=1/0/N:13,12,9,14,8,11,6,10,7,5,4,3,2,1/rA:36OOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s1;s2;s5;s4s8;s3s7;s7;s10;s3;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18792.inp" -scrdir="/scratch/" chk=000030111.chk nprocshared=8 mem=31GB #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 000030111 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 16 16 16 16 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 15.9949146 15.9949146 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 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 (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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 6 7 5 8 11 14 10 33 6 9 15 16 17 11 12 18 10 19 20 21 22 23 13 24 25 26 27 28 29 30 31 32 34 35 36 1.4192 1.4268 1.4268 1.4191 1.4237 1.4203 1.4268 0.9724 1.5233 1.5212 1.0971 1.0965 1.0935 1.5234 1.5212 1.0972 1.5234 1.096 1.0941 1.0956 1.0958 1.0952 1.5211 1.0955 1.0969 1.0961 1.0947 1.0957 1.0955 1.0953 1.0941 1.0957 1.0933 1.0944 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 11 10 2 2 2 6 6 9 1 1 1 5 5 16 1 1 1 11 11 12 2 2 2 10 10 19 5 5 5 21 21 22 4 4 4 8 8 13 3 3 3 7 7 25 7 7 7 27 27 28 10 10 10 30 30 31 3 3 3 34 34 35 1 2 3 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 8 14 33 6 9 15 9 15 15 5 16 17 16 17 17 11 12 18 12 18 18 10 19 20 19 20 20 21 22 23 22 23 23 8 13 24 13 24 24 7 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 34 35 36 35 36 36 111.3325 111.3377 111.4434 107.5323 108.3145 108.8631 109.4086 111.4704 108.5176 110.2261 108.9479 109.1057 112.2306 109.5514 107.4379 109.5273 108.3097 108.8633 108.737 111.4664 108.7092 110.6865 108.9526 110.0987 110.7996 110.3521 107.0241 109.5665 112.0558 110.8444 111.6806 108.3477 107.7416 105.9029 108.311 108.8625 107.3404 111.4679 109.9746 110.756 108.9465 108.5338 109.7251 110.0419 110.3701 109.1956 111.9199 110.7322 111.6916 105.9956 107.934 108.3251 110.4345 111.286 111.0864 108.4841 106.6067 108.7911 108.3536 110.554 110.5629 108.5685 108.5712 110.1641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 6 8 8 8 5 5 5 14 14 14 11 11 11 33 33 33 2 2 2 9 9 9 15 15 15 2 2 2 6 6 6 15 15 15 1 1 1 12 12 12 18 18 18 1 1 1 11 11 11 18 18 18 2 2 2 19 19 19 20 20 20 4 4 4 8 8 8 24 24 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 7 7 7 5 5 5 8 8 8 11 11 11 14 14 14 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 5 16 17 11 12 18 6 9 15 10 19 20 7 25 26 34 35 36 8 13 24 1 16 17 1 16 17 1 16 17 21 22 23 21 22 23 21 22 23 3 25 26 3 25 26 3 25 26 27 28 29 27 28 29 27 28 29 4 13 24 4 13 24 4 13 24 30 31 32 30 31 32 30 31 32 -179.149 -59.5866 61.9958 178.6395 -60.001 60.6686 178.6384 -59.9944 60.5186 179.9968 -58.8567 62.5077 -179.1437 61.0385 -58.21 -179.8812 61.2564 -61.0102 179.0565 -59.5819 60.3524 60.9752 -58.31 -177.214 -58.7697 -178.055 63.041 179.6612 60.376 -58.528 -42.4078 -163.5851 78.5823 77.0121 -44.1652 -161.9977 -162.4159 76.4068 -41.4257 -59.0315 59.8477 -179.5693 -178.7713 -59.8921 60.6909 58.9571 177.8363 -61.5807 77.474 -164.4971 -43.6758 -163.1143 -45.0854 75.7359 -41.989 76.0399 -163.1388 -59.0324 -178.7727 57.989 179.9761 60.2357 -63.0026 60.8227 -58.9177 177.844 59.9531 -179.4988 -58.1168 179.3667 -60.0852 61.2968 -57.8414 62.7067 -175.9113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 216 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7463 LenP2D= 23843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.75D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00159 0.00247 0.00262 0.00363 0.00477 0.00482 0.00510 0.00694 0.01142 0.01329 0.01360 0.01417 0.04233 0.04457 0.04571 0.05004 0.05077 0.05094 0.05387 0.05542 0.05575 0.05587 0.05634 0.05647 0.05681 0.05717 0.05778 0.05974 0.06053 0.06171 0.07454 0.07532 0.07819 0.10047 0.10582 0.11132 0.11251 0.11390 0.13329 0.13574 0.13856 0.15521 0.15785 0.15902 0.15948 0.15981 0.15998 0.16007 0.16016 0.16023 0.16055 0.16139 0.16193 0.16284 0.16574 0.16948 0.18675 0.18975 0.19410 0.19939 0.22086 0.22509 0.23770 0.24872 0.26660 0.28411 0.29475 0.30105 0.30338 0.30626 0.32226 0.32497 0.33649 0.33999 0.34025 0.34074 0.34083 0.34138 0.34160 0.34162 0.34171 0.34180 0.34195 0.34214 0.34234 0.34265 0.34299 0.34322 0.34357 0.34410 0.34522 0.34996 0.35650 0.39031 0.40986 0.41793 0.41985 0.42443 0.42918 0.44971 0.52778 RFO step: Lambda=-2.41035075D-08. 1 2 3 0.00127992 0.00000159 0.00000000 0.00000051 0.00000002 0.00000002 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 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 2.76305 2.79316 2.79250 2.76885 2.76764 2.75711 2.79825 1.87016 2.90008 2.91020 2.11020 2.09831 2.10608 2.89105 2.91373 2.10035 2.89151 2.10448 2.09722 2.08016 2.09036 2.08644 2.91104 2.09769 2.10051 2.10436 2.08768 2.09016 2.08812 2.08905 2.09051 2.08838 2.08177 2.10216 2.09928 1.98134 1.98373 1.96179 1.90696 1.86788 1.94865 1.89373 1.97269 1.85821 1.91869 1.91696 1.92050 1.92967 1.90208 1.89314 1.90100 1.85642 1.92445 1.91389 1.96318 1.87928 1.92471 1.88003 1.91467 1.95310 1.92935 1.88859 1.89818 1.90889 1.92876 1.93999 1.89522 1.90196 1.88823 1.84683 1.92571 1.92388 1.96482 1.87579 1.92482 1.88172 1.93638 1.91709 1.89641 1.93278 1.89956 1.93289 1.93668 1.92997 1.88324 1.88341 1.89600 1.93324 1.94004 1.92776 1.88300 1.88242 1.89564 1.85565 1.95245 1.94330 1.90616 1.90843 1.89704 3.08674 -1.10253 0.99813 2.61152 -1.53844 0.58410 2.74320 -1.37282 0.74438 2.97839 -1.20380 0.90464 2.91695 0.84232 -1.25863 -3.13737 1.06633 -1.06022 2.77314 -1.38004 0.75007 1.32564 -0.77946 -2.84678 -0.82675 -2.93184 1.28402 -2.93496 1.24314 -0.82419 -1.04568 -3.13119 1.05520 1.06138 -1.02413 -3.12093 3.13486 1.04935 -1.04745 -1.48525 0.61472 2.70019 2.68943 -1.49379 0.59168 0.56529 2.66526 -1.53245 0.97478 3.06586 -1.11213 3.04376 -1.14835 0.95684 -1.14133 0.94975 3.05494 -1.50955 2.66890 0.54597 2.68192 0.57718 -1.54575 0.60502 -1.49972 2.66054 1.03675 3.12997 -1.04773 3.09555 -1.09442 1.01107 -1.09281 1.00041 3.10590 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00002 0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00001 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 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 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0.00015 0.00015 0.00015 0.00015 0.00015 0.00015 -0.00002 -0.00003 -0.00003 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00007 -0.00002 -0.00008 -0.00004 0.00000 -0.00002 0.00003 0.00001 0.00001 -0.00003 0.00003 0.00001 0.00003 0.00002 0.00006 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00002 0.00008 0.00007 -0.00006 0.00013 -0.00002 -0.00006 -0.00003 0.00003 0.00004 0.00005 0.00000 0.00000 -0.00005 -0.00003 -0.00005 0.00012 -0.00001 0.00005 -0.00004 -0.00007 -0.00004 0.00001 0.00009 0.00000 -0.00002 -0.00004 0.00002 -0.00014 0.00011 0.00004 0.00000 -0.00003 -0.00002 0.00004 0.00000 0.00001 -0.00005 0.00002 0.00004 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00006 -0.00001 0.00001 -0.00004 -0.00002 0.00000 0.00002 0.00003 0.00000 -0.00004 -0.00001 -0.00001 0.00003 0.00000 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0.00002 0.00000 -0.00003 -0.00006 0.00009 0.00004 0.00004 -0.00002 0.00000 -0.00004 -0.00002 -0.00005 0.00013 -0.00001 0.00004 -0.00004 -0.00006 -0.00004 0.00000 0.00011 0.00002 -0.00003 -0.00005 0.00001 -0.00010 0.00008 0.00007 -0.00004 -0.00002 -0.00003 0.00005 0.00000 0.00004 -0.00006 0.00001 0.00004 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00007 -0.00001 0.00000 -0.00004 -0.00002 0.00000 0.00003 0.00003 0.00001 -0.00005 -0.00001 -0.00001 0.00004 0.00000 0.00004 -0.00003 -0.00002 -0.00003 0.00055 0.00060 0.00058 0.00101 0.00110 0.00110 -0.00064 -0.00068 -0.00056 -0.00200 -0.00200 -0.00199 -0.00006 -0.00006 -0.00005 -0.00001 0.00000 0.00001 0.00027 0.00032 0.00036 -0.00022 -0.00030 -0.00025 -0.00022 -0.00029 -0.00024 -0.00027 -0.00034 -0.00029 -0.00057 -0.00060 -0.00056 -0.00062 -0.00065 -0.00061 -0.00064 -0.00067 -0.00063 0.00009 0.00011 0.00010 -0.00005 -0.00003 -0.00005 0.00003 0.00005 0.00003 0.00016 0.00014 0.00013 0.00020 0.00019 0.00018 0.00013 0.00012 0.00011 0.00037 0.00032 0.00033 0.00039 0.00033 0.00035 0.00046 0.00040 0.00041 0.00016 0.00014 0.00015 0.00017 0.00015 0.00016 0.00012 0.00010 0.00011 2.76300 2.79314 2.79248 2.76881 2.76764 2.75708 2.79827 1.87017 2.90009 2.91014 2.11021 2.09832 2.10610 2.89108 2.91378 2.10035 2.89152 2.10447 2.09722 2.08016 2.09036 2.08644 2.91103 2.09769 2.10051 2.10436 2.08769 2.09016 2.08811 2.08906 2.09051 2.08838 2.08177 2.10217 2.09928 1.98129 1.98373 1.96184 1.90704 1.86785 1.94868 1.89373 1.97266 1.85815 1.91877 1.91700 1.92054 1.92966 1.90208 1.89310 1.90098 1.85636 1.92458 1.91388 1.96322 1.87924 1.92464 1.87998 1.91467 1.95320 1.92937 1.88856 1.89813 1.90890 1.92865 1.94008 1.89529 1.90192 1.88821 1.84680 1.92576 1.92388 1.96485 1.87573 1.92483 1.88176 1.93639 1.91707 1.89639 1.93278 1.89956 1.93296 1.93667 1.92997 1.88320 1.88339 1.89599 1.93327 1.94007 1.92777 1.88295 1.88242 1.89562 1.85568 1.95245 1.94334 1.90614 1.90841 1.89701 3.08729 -1.10193 0.99871 2.61253 -1.53734 0.58520 2.74255 -1.37350 0.74382 2.97639 -1.20580 0.90265 2.91689 0.84226 -1.25868 -3.13739 1.06632 -1.06021 2.77341 -1.37972 0.75043 1.32541 -0.77975 -2.84703 -0.82697 -2.93213 1.28378 -2.93523 1.24280 -0.82448 -1.04625 -3.13179 1.05464 1.06077 -1.02477 -3.12153 3.13421 1.04867 -1.04809 -1.48516 0.61483 2.70028 2.68938 -1.49382 0.59163 0.56532 2.66532 -1.53242 0.97494 3.06601 -1.11200 3.04396 -1.14816 0.95702 -1.14120 0.94986 3.05504 -1.50917 2.66922 0.54630 2.68231 0.57752 -1.54540 0.60548 -1.49932 2.66095 1.03691 3.13010 -1.04759 3.09572 -1.09427 1.01122 -1.09269 1.00051 3.10600 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000008 0.004832 0.001280 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.138094e-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 R35 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 6 7 5 8 11 14 10 33 6 9 15 16 17 11 12 18 10 19 20 21 22 23 13 24 25 26 27 28 29 30 31 32 34 35 36 1.4621 1.4781 1.4777 1.4652 1.4646 1.459 1.4808 0.9896 1.5347 1.54 1.1167 1.1104 1.1145 1.5299 1.5419 1.1115 1.5301 1.1136 1.1098 1.1008 1.1062 1.1041 1.5405 1.1101 1.1115 1.1136 1.1048 1.1061 1.105 1.1055 1.1062 1.1051 1.1016 1.1124 1.1109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 5 11 10 2 2 2 6 6 9 1 1 1 5 5 16 1 1 1 11 11 12 2 2 2 10 10 19 5 5 5 21 21 22 4 4 4 8 8 13 3 3 3 7 7 25 7 7 7 27 27 28 10 10 10 30 30 31 3 3 3 34 34 35 1 2 3 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 8 14 33 6 9 15 9 15 15 5 16 17 16 17 17 11 12 18 12 18 18 10 19 20 19 20 20 21 22 23 22 23 23 8 13 24 13 24 24 7 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 34 35 36 35 36 36 113.5222 113.6596 112.402 109.2609 107.0219 111.6495 108.5027 113.0267 106.4677 109.9327 109.834 110.0367 110.5621 108.981 108.4688 108.9193 106.365 110.2631 109.6581 112.4818 107.675 110.2776 107.7177 109.7023 111.9041 110.5434 108.2083 108.7574 109.3714 110.5096 111.1533 108.5883 108.9743 108.1879 105.8155 110.3353 110.2301 112.5758 107.4751 110.2842 107.8146 110.9465 109.8413 108.6563 110.7403 108.837 110.7464 110.9635 110.5792 107.9018 107.9113 108.6326 110.7663 111.1562 110.4525 107.8879 107.855 108.612 106.3207 111.867 111.3429 109.215 109.345 108.6925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 6 6 6 8 8 8 5 5 5 14 14 14 11 11 11 33 33 33 2 2 2 9 9 9 15 15 15 2 2 2 6 6 6 15 15 15 1 1 1 12 12 12 18 18 18 1 1 1 11 11 11 18 18 18 2 2 2 19 19 19 20 20 20 4 4 4 8 8 8 24 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 6 6 6 7 7 7 5 5 5 8 8 8 11 11 11 14 14 14 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 5 16 17 11 12 18 6 9 15 10 19 20 7 25 26 34 35 36 8 13 24 1 16 17 1 16 17 1 16 17 21 22 23 21 22 23 21 22 23 3 25 26 3 25 26 3 25 26 27 28 29 27 28 29 27 28 29 4 13 24 4 13 24 4 13 24 30 31 32 30 31 32 30 31 176.8573 -63.1702 57.1887 149.6291 -88.1464 33.4665 157.1735 -78.6568 42.6496 170.6491 -68.9728 51.8322 167.129 48.2615 -72.1142 -179.7583 61.096 -60.7462 158.8894 -79.0705 42.9759 75.9533 -44.6595 -163.1086 -47.3694 -167.9822 73.5687 -168.1607 71.2265 -47.2226 -59.9128 -179.4037 60.4585 60.8127 -58.6782 -178.8159 179.614 60.1231 -60.0146 -85.0987 35.2208 154.7093 154.0929 -85.5876 33.9009 32.3889 152.7084 -87.8031 55.8508 175.661 -63.7206 174.3944 -65.7954 54.8231 -65.3937 54.4165 175.0349 -86.4906 152.9167 31.2819 153.6627 33.07 -88.5648 34.6651 -85.9275 152.4376 59.4011 179.3339 -60.0307 177.3617 -62.7056 57.9298 -62.6133 57.3194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.10459999999995 AuxInfo=1/0/N:13,12,9,14,8,11,6,10,7,5,4,3,2,1/rA:36OOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s1;s2;s5;s4s8;s3s7;s7;s10;s3;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.790839 0.000000 2.773927 4.669793 0.000000 4.711374 2.771742 5.256480 0.000000 2.395459 1.426786 4.927585 4.090248 0.000000 1.419160 2.392058 4.078258 4.941621 1.523263 0.000000 1.426772 4.097979 2.399176 5.886591 3.686405 2.350078 0.000000 4.107797 1.419080 5.857349 2.392133 2.350097 3.677682 5.469301 0.000000 2.879445 2.398553 5.297783 4.380192 1.521164 2.516050 4.205996 2.800922 0.000000 4.968859 2.395550 6.087260 1.426843 3.686610 4.781973 6.227810 1.523365 4.183476 0.000000 2.392092 4.943625 1.423689 6.107799 4.781722 3.677787 1.523407 6.221808 5.035952 6.764723 0.000000 2.398575 5.009389 3.754010 7.108641 4.189682 2.800948 1.521199 6.320811 4.505186 7.310480 2.516138 0.000000 6.371040 3.749778 7.499846 2.398565 4.865034 6.128399 7.680437 2.516073 5.109393 1.521135 8.186517 8.700323 0.000000 4.091999 5.858751 1.420268 5.939659 6.203503 5.449414 3.684345 6.917068 6.395772 6.979749 2.349996 4.864882 8.296314 0.000000 3.334204 2.068707 5.915076 4.722795 1.097061 2.141343 4.481620 2.607119 2.161339 4.004954 5.718220 4.793063 5.020327 7.231442 0.000000 2.057895 2.626916 4.228817 5.122923 2.154180 1.096480 2.592719 3.950596 3.461642 4.865031 3.979933 3.188169 6.269408 5.646679 2.469533 0.000000 2.093808 3.321556 4.759961 5.932607 2.124717 1.093510 2.656885 4.462924 2.747809 5.708471 4.056886 2.462145 6.969546 6.094784 2.423759 1.788739 0.000000 2.060425 4.233530 2.629522 6.026023 3.989471 2.598217 1.097233 5.650254 4.831982 6.281551 2.144068 2.167304 7.783549 3.953463 4.651108 2.354635 3.021882 0.000000 4.732880 2.069757 6.725366 3.348199 2.601782 3.992743 6.054490 1.095987 3.186039 2.164060 6.984456 6.756015 2.770069 7.865285 2.374935 4.157258 4.630647 6.160832 0.000000 4.305559 2.076864 6.059521 2.607807 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AuxInfo=1/0/N:13,12,9,14,8,11,6,10,7,5,4,3,2,1/rA:36OOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s1;s2;s5;s4s8;s3s7;s7;s10;s3;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.002156 0.000000 3.057900 4.945548 0.000000 5.515030 3.065432 6.799129 0.000000 2.452695 1.477725 5.121063 4.275884 0.000000 1.462143 2.422102 4.039219 5.392490 1.534657 0.000000 1.478079 4.342419 2.420017 6.855636 3.800907 2.459194 0.000000 4.433533 1.465213 6.327577 2.401869 2.463393 3.729585 5.798856 0.000000 2.862421 2.496887 5.756312 4.412313 1.540009 2.564317 4.249773 3.167263 0.000000 5.263620 2.419235 6.535993 1.480771 3.770892 4.824397 6.551460 1.530121 4.394559 0.000000 2.408216 4.996882 1.464572 7.006218 4.811310 3.682560 1.529880 6.440156 5.131659 6.890992 0.000000 2.478045 5.398735 3.760325 7.957575 4.507159 3.240587 1.541880 6.791274 4.624507 7.727209 2.553813 0.000000 6.699754 3.754741 7.907618 2.480138 4.986917 6.090232 7.963583 2.554225 5.652181 1.540455 8.355500 9.134105 0.000000 4.214711 5.775865 1.459000 7.045408 6.179829 5.298148 3.736979 7.047931 6.682170 6.976684 2.429474 4.962378 8.328677 0.000000 3.381035 2.116118 5.999871 4.778101 1.116668 2.138621 4.578569 2.586264 2.188860 4.059630 5.737312 5.148495 5.002896 7.132410 0.000000 2.117386 2.531771 3.817161 5.520150 2.167169 1.110380 2.750592 3.790025 3.501915 4.717462 3.849141 3.789714 5.875714 5.101891 2.533784 0.000000 2.127113 3.369896 4.717250 6.344931 2.163539 1.114489 2.713589 4.521191 2.911910 5.761314 4.165015 2.973211 6.942503 6.064488 2.363335 1.810392 0.000000 2.127289 4.495217 2.435772 7.182812 4.035932 2.546270 1.111456 5.923700 4.819103 6.660920 2.146719 2.191023 7.970377 3.887792 4.640466 2.404255 2.742280 0.000000 4.954588 2.118316 6.859388 3.344179 2.799221 3.965763 6.228083 1.113642 3.747902 2.185726 7.028215 7.177732 2.633696 7.695931 2.478624 3.858649 4.601935 6.188029 0.000000 4.792995 2.142837 6.983908 2.423024 2.698468 4.169779 6.240256 1.109801 2.853412 2.152711 6.904485 7.061133 3.002355 7.682592 2.789262 4.483359 4.838182 6.516006 1.807403 0.000000 2.527230 2.745680 5.194181 4.313380 2.169770 2.814219 3.890687 3.606851 1.100775 4.546992 4.494589 4.334184 5.948982 5.969153 3.096064 3.751623 3.333783 4.640163 4.392516 3.356553 0.000000 3.153972 3.452562 6.193416 5.501926 2.188364 2.817261 4.324462 4.130108 1.106169 5.447018 5.376743 4.327242 6.641921 7.223112 2.533758 3.863735 2.731932 4.917932 4.541016 3.781131 1.792095 0.000000 3.902676 2.778569 6.674003 3.991008 2.194955 3.522543 5.325225 2.912652 1.104096 4.112043 6.129426 5.721597 5.213527 7.502300 2.541690 4.339155 3.881913 5.869439 3.517404 2.238490 1.794734 1.790271 0.000000 4.957677 2.424117 5.761447 2.135807 3.894456 4.623680 6.093652 2.143265 4.734053 1.110052 6.308105 7.404877 2.188799 6.143463 4.302991 4.327118 5.644018 6.105509 2.689783 3.016087 4.761998 5.780493 4.695408 0.000000 2.445176 4.830529 2.131774 6.479710 4.716080 3.881691 2.159636 6.206537 4.758666 6.589857 1.111544 3.005641 8.105736 2.622847 5.748097 4.245535 4.463759 3.025576 6.938372 6.541724 3.939765 5.080910 5.675493 6.101295 0.000000 3.353417 6.086003 2.119470 8.092389 5.799321 4.588678 2.187974 7.535345 6.038457 8.004122 1.113582 2.640212 9.467813 2.793200 6.684235 4.764148 4.889898 2.690111 8.102830 7.974573 5.390238 6.150260 7.063145 7.411062 1.809670 0.000000 2.712996 5.304633 4.578354 8.040503 4.189574 2.983912 2.191956 6.604610 4.330022 7.710631 3.509131 1.104754 9.039078 5.874968 4.626939 3.614036 2.360191 2.575339 6.863146 6.823085 4.296151 3.844702 5.404128 7.491757 3.924429 3.715090 0.000000 3.441751 6.361255 3.976184 8.942250 5.521272 4.157309 2.195697 7.776255 5.723159 8.667489 2.869045 1.106066 10.060787 5.126057 6.109944 4.523743 3.835314 2.509172 8.117796 8.107742 5.429946 5.402744 6.822179 8.263600 3.530657 2.546461 1.787477 0.000000 2.772532 5.664944 4.179719 7.950034 4.773694 3.760791 2.190007 7.013384 4.538307 7.921215 2.776727 1.104985 9.381025 5.170730 5.513382 4.491697 3.576392 3.109256 7.525890 7.140824 4.076745 4.198275 5.584917 7.680579 2.839960 2.794583 1.786710 1.795925 0.000000 7.394482 4.567848 8.277309 2.742811 5.900449 6.924996 8.610255 3.511692 6.522099 2.191498 8.836633 9.857905 1.105479 8.521960 6.020185 6.666161 7.843536 8.623254 3.704255 3.936087 6.688352 7.555804 6.093289 2.555783 8.548045 9.939731 9.854928 10.759341 10.079641 0.000000 6.865828 3.953954 8.009343 3.446827 5.106210 6.084716 8.042378 2.847834 6.007866 2.197013 8.538512 9.224995 1.106249 8.535721 4.952535 5.712224 6.872244 7.901122 2.509111 3.499908 6.418605 6.926209 5.670654 2.528231 8.429539 9.638324 9.066616 10.099314 9.593754 1.788053 0.000000 7.176977 4.196978 8.694374 2.742837 5.234358 6.512408 8.523930 2.799147 5.690824 2.187242 9.002276 9.576803 1.105121 9.161116 5.139028 6.438180 7.272932 8.602764 2.823665 2.854057 6.081567 6.622650 5.061179 3.107083 8.689569 10.114312 9.401254 10.555762 9.758270 1.786767 1.795952 0.000000 5.990462 3.749418 6.852784 0.989647 5.050420 6.014561 7.235777 3.248640 5.226105 2.034427 7.192966 8.425513 2.816929 6.902283 5.625014 6.058190 7.029099 7.552100 4.140970 3.401440 4.988133 6.326777 4.887763 2.309673 6.640896 8.258264 8.615926 9.362544 8.408095 2.691940 3.789348 3.245277 0.000000 4.875294 6.010735 2.060481 7.143249 6.595382 5.758395 4.470084 7.186251 7.273406 6.953960 3.350803 5.800362 8.185282 1.101625 7.478626 5.366989 6.581060 4.396754 7.763239 7.931936 6.641869 7.892824 8.039893 6.010429 3.637284 3.746938 6.638477 5.939371 6.126179 8.288648 8.317585 9.102398 6.911380 0.000000 4.902305 6.778696 2.138957 8.070281 7.056384 6.077508 4.177672 8.086914 7.459446 8.059827 2.731298 5.155836 9.429291 1.112414 8.014965 5.944818 6.727939 4.371099 8.740442 8.677565 6.698457 7.899794 8.324622 7.246923 2.967099 2.638099 6.164526 5.122634 5.292495 9.618920 9.644781 10.246289 7.919540 1.804903 0.000000 4.176425 5.490916 2.131319 6.374357 5.991082 5.344948 4.023739 6.681167 6.310545 6.514491 2.719964 5.229194 7.904946 1.110889 7.018664 5.296760 6.196669 4.400991 7.454468 7.215786 5.491037 6.933994 7.035573 5.760697 2.438150 3.239789 6.126646 5.567714 5.246047 8.048904 8.248346 8.685455 6.178076 1.805110 1.806555 0.000000 0.8491313 0.2752893 0.2263382 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= 178 178 178 179 179 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7377 LenP2D= 23408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.55D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -693.845780975147 -693.920820250010 -0.075039274862 -694.158901030391 -0.238080780381 -694.177087451029 -0.018186420638 -694.181953838456 -0.004866387427 -694.182052904583 -0.000099066127 -694.182063470209 -0.000010565626 -694.181997830443 0.000065639766 -694.181997948441 -0.000000117998 -694.181998016384 -0.000000067943 -694.181998030628 -0.000000014245 -694.181998033598 -0.000000002970 -694.181998033648 -0.000000000050 -694.181998033673 -0.000000000025 -694.181998034 14 6.919954136177e+02 -3.614169277407e+03 1.233375491834e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137196. IVT= 122766 IEndB= 122766 NGot= 4160749568 MDV= 4015778093 LenX= 4015778093 LenY= 4015743796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.32648473e-02 -6.12536978e-01 -7.95024921e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 8 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 -0.010452321 0.013281320 0.020095958 0.006340749 0.015774082 -0.022297429 -0.018789804 0.001627237 -0.018844616 0.022683387 0.007124856 0.020295951 0.014771184 0.001205716 0.011229646 -0.021311684 -0.001909101 -0.006084322 0.012437776 0.002573762 0.004085757 -0.010242459 0.017686674 0.000873734 0.001090675 -0.013177064 0.014174115 -0.007161438 -0.009859579 -0.006389004 -0.006884570 -0.007977794 0.001781787 0.016895733 -0.006071744 -0.005255904 -0.006633941 -0.004013690 -0.001670868 -0.001906731 0.010707005 0.000975824 -0.003649854 -0.012275101 -0.005186748 -0.000996874 -0.001818734 -0.012018697 0.003576099 -0.010581385 0.000779923 0.002717617 0.002198040 -0.011358065 -0.009997212 -0.008485245 -0.003381551 -0.003128868 -0.001273530 0.009839775 0.003718424 0.004613157 -0.001937146 0.005550172 -0.003713020 0.002296724 -0.005721526 -0.002185741 0.002385091 -0.002083236 -0.005994634 -0.012310077 0.002670051 -0.005601449 0.011505339 0.012304544 -0.003128162 -0.003298536 -0.001034167 -0.004418805 -0.003251219 0.007612149 0.000457869 0.000518406 -0.001623321 0.001015819 0.006160613 -0.004154233 0.005449170 -0.003948966 -0.006644167 -0.004787842 -0.002551198 0.001376877 -0.001786950 0.006270456 -0.003264941 0.016013998 -0.002713525 -0.004332019 0.003270019 -0.002293794 0.013034890 0.004135250 -0.000689122 0.003233035 0.001925594 0.012211692 0.022683387 0.008792065 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -694.209806600841 -694.210153897688 -0.000347296847 -694.210149250717 0.000004646970 -694.210157167287 -0.000007916570 -694.210200139646 -0.000042972358 -694.210200299555 -0.000000159910 -694.210200366159 -0.000000066603 -694.210200399427 -0.000000033268 -694.210200404733 -0.000000005306 -694.210200404793 -0.000000000060 -694.210200404757 0.000000000036 -694.210200405 11 6.908429934707e+02 -3.549602564108e+03 1.201798357266e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137196. IVT= 122766 IEndB= 122766 NGot= 4160749568 MDV= 4015778093 LenX= 4015778093 LenY= 4015743796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 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O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|36 H 1S|2S 1.13239 0.85938 0.94219 0.92902 0.97540 1.26362 1.17207 0.20010 0.41509 0.39843 1.13240 0.85935 0.94414 0.92983 0.97429 1.07978 1.35286 0.20244 0.32563 0.47637 1.13240 0.85938 0.94670 0.90653 1.32030 0.93877 1.14947 0.46540 0.15508 0.39939 1.13238 0.85947 0.94668 0.91820 1.35820 1.03559 1.03555 0.55093 0.27525 0.34821 1.17448 0.81404 0.74505 0.55072 0.86725 0.76037 0.90669 0.03260 0.04890 0.08147 1.17442 0.81411 0.74538 0.61846 0.83200 0.88499 0.87027 0.04377 0.13581 0.14609 1.17446 0.81405 0.74871 0.52534 0.72905 0.89172 0.92080 -0.03144 0.03248 0.12003 1.17441 0.81415 0.74804 0.60079 0.71787 0.91074 0.96254 0.01772 0.10697 0.18350 1.17423 0.81435 0.72732 0.67988 0.92676 0.92565 0.86367 0.21325 0.23143 0.13590 1.17447 0.81412 0.74723 0.53704 0.91434 0.89446 0.72532 0.09011 0.14329 0.02207 1.17443 0.81413 0.74693 0.62245 0.92400 0.80687 0.85447 0.17626 0.03645 0.13796 1.17425 0.81434 0.72646 0.68696 0.90093 0.89107 0.92001 0.19556 0.18694 0.22230 1.17426 0.81434 0.72778 0.67608 0.87468 0.91972 0.91471 0.14111 0.23830 0.22111 1.17437 0.81434 0.74856 0.65884 0.94755 0.74372 0.93778 0.18951 0.07900 0.20464 0.51623 0.32267 0.51156 0.26916 0.51479 0.32532 0.51345 0.28729 0.51444 0.30990 0.51206 0.28230 0.50571 0.22971 0.50889 0.29295 0.51187 0.27991 0.51328 0.27353 0.51005 0.28058 0.51392 0.30410 0.51117 0.26811 0.50853 0.27982 0.50885 0.26638 0.51067 0.27474 0.50867 0.28274 0.50828 0.26391 0.49155 0.16973 0.51433 0.25554 0.51286 0.29323 0.51202 0.27967 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 O O O O 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 -0.287678 -0.277095 -0.273424 -0.460448 0.018446 -0.265295 0.074797 -0.236722 -0.692448 -0.062462 -0.293948 -0.718827 -0.702100 -0.498315 0.161102 0.219279 0.159887 0.199253 0.175662 0.205640 0.264583 0.198161 0.208220 0.213183 0.209377 0.181978 0.220723 0.211651 0.224769 0.214587 0.208583 0.227809 0.338721 0.230127 0.193911 0.208312 0.00000 1.46117593e-01 -9.06457014e-02 -3.74394631e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3714 -0.2304 -0.9516 1.0472 -74.9771 -72.7261 -91.2513 -1.5993 7.2150 3.7216 4.6744 6.9254 -11.5998 -1.5993 7.2150 3.7216 20.1506 47.7366 -28.4835 -7.4253 24.3564 -15.2664 5.7096 3.0183 -2.2443 6.0408 -4528.7424 -1309.1834 -409.9257 45.6128 188.5205 47.4296 89.3745 135.7172 75.0465 -899.7301 -899.2828 -298.0012 49.1614 5.4703 12.6948 0 -694.2102004 6.987E-9 8.548E-6 3.4752956,5.1488787,-8.6241743,-1.1890684,5.3641531,2.7668963 C01 [X(C10H22O4)] 0.1461176 -0.0906457 -0.3743946 @ -0.000013716 0.000006962 -0.000003357 0.000002403 -0.000001019 -0.000026071 0.000008868 0.000011398 0.000004608 0.000008883 0.000002528 -0.000001565 -0.000013210 0.000003715 0.000043106 0.000010122 0.000023040 0.000010291 -0.000006860 -0.000016550 0.000009640 0.000024164 -0.000012512 0.000006823 0.000002665 0.000013051 -0.000006089 -0.000005990 0.000006826 0.000000214 0.000001087 0.000001861 0.000000267 0.000003915 -0.000002259 -0.000003726 0.000014032 -0.000001964 -0.000001551 -0.000008348 -0.000013562 -0.000009071 -0.000006339 -0.000000850 -0.000010393 -0.000001066 -0.000004951 -0.000001451 0.000002505 -0.000005952 0.000005793 0.000005133 0.000001101 0.000004125 0.000000615 -0.000006687 -0.000000920 -0.000018156 0.000006400 -0.000012371 -0.000005346 0.000000937 -0.000001711 -0.000004721 -0.000001909 -0.000007481 0.000006270 -0.000009948 0.000013656 0.000002559 -0.000004541 -0.000005223 0.000000463 -0.000002143 -0.000000987 -0.000003122 0.000000303 -0.000001173 0.000001381 -0.000008177 0.000002565 -0.000001111 -0.000003151 0.000003592 -0.000001656 -0.000003755 -0.000000173 -0.000004848 0.000003469 -0.000009000 -0.000005913 0.000004771 -0.000002484 -0.000001187 0.000002207 -0.000003002 -0.000000179 0.000004138 0.000005483 0.000002678 0.000003084 -0.000001300 0.000002117 0.000000257 -0.000000366 0.000001907 0.000003882 -0.000000698 184.10459999999995 AuxInfo=1/0/N:13,12,9,14,8,11,6,10,7,5,4,3,2,1/rA:36OOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s1;s2;s5;s4s8;s3s7;s7;s10;s3;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000030111 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C10H22O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10459999999995 0 1 AuxInfo=1/0/N:13,12,9,14,8,11,6,10,7,5,4,3,2,1/rA:36OOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s1;s2;s5;s4s8;s3s7;s7;s10;s3;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29309.inp" -scrdir="/scratch/" chk=000030111-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 000030111 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 16 16 16 16 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 15.9949146 15.9949146 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 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 (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| 0.000181 0.000041 0.097011 0.028860 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.036419e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 962.7510190456 184 424 184 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 36 36 36 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 0 184.10459999999995 AuxInfo=1/0/N:13,12,9,14,8,11,6,10,7,5,4,3,2,1/rA:36OOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s1;s2;s5;s4s8;s3s7;s7;s10;s3;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.002155 0.000000 3.057900 4.945548 0.000000 5.515029 3.065432 6.799129 0.000000 2.452695 1.477725 5.121064 4.275884 0.000000 1.462142 2.422102 4.039219 5.392490 1.534657 0.000000 1.478079 4.342418 2.420018 6.855636 3.800906 2.459193 0.000000 4.433533 1.465214 6.327578 2.401869 2.463393 3.729585 5.798856 0.000000 2.862421 2.496887 5.756313 4.412313 1.540009 2.564317 4.249773 3.167263 0.000000 5.263619 2.419235 6.535993 1.480771 3.770891 4.824396 6.551459 1.530121 4.394559 0.000000 2.408216 4.996882 1.464572 7.006218 4.811310 3.682560 1.529880 6.440156 5.131659 6.890992 0.000000 2.478045 5.398734 3.760325 7.957575 4.507158 3.240586 1.541880 6.791274 4.624506 7.727208 2.553812 0.000000 6.699754 3.754741 7.907619 2.480138 4.986917 6.090232 7.963583 2.554225 5.652181 1.540455 8.355500 9.134104 0.000000 4.214711 5.775865 1.458999 7.045408 6.179829 5.298147 3.736979 7.047931 6.682171 6.976684 2.429474 4.962378 8.328677 0.000000 3.381035 2.116118 5.999872 4.778101 1.116669 2.138622 4.578569 2.586264 2.188860 4.059630 5.737312 5.148495 5.002897 7.132410 0.000000 2.117385 2.531771 3.817161 5.520150 2.167169 1.110381 2.750591 3.790026 3.501915 4.717462 3.849141 3.789714 5.875714 5.101890 2.533785 0.000000 2.127113 3.369896 4.717251 6.344932 2.163540 1.114490 2.713589 4.521191 2.911911 5.761314 4.165016 2.973211 6.942503 6.064488 2.363335 1.810393 0.000000 2.127289 4.495217 2.435772 7.182812 4.035932 2.546270 1.111455 5.923700 4.819103 6.660920 2.146718 2.191022 7.970377 3.887792 4.640466 2.404255 2.742281 0.000000 4.954587 2.118316 6.859388 3.344179 2.799221 3.965763 6.228082 1.113642 3.747901 2.185726 7.028215 7.177732 2.633697 7.695931 2.478624 3.858649 4.601935 6.188028 0.000000 4.792995 2.142837 6.983908 2.423024 2.698467 4.169779 6.240256 1.109800 2.853411 2.152711 6.904485 7.061132 3.002355 7.682592 2.789262 4.483359 4.838182 6.516006 1.807403 0.000000 2.527230 2.745680 5.194181 4.313379 2.169769 2.814219 3.890686 3.606851 1.100776 4.546992 4.494588 4.334183 5.948982 5.969153 3.096064 3.751623 3.333783 4.640163 4.392515 3.356553 0.000000 3.153973 3.452562 6.193417 5.501927 2.188364 2.817261 4.324462 4.130109 1.106170 5.447018 5.376743 4.327241 6.641922 7.223113 2.533758 3.863736 2.731933 4.917932 4.541016 3.781132 1.792095 0.000000 3.902676 2.778570 6.674004 3.991007 2.194955 3.522543 5.325225 2.912652 1.104097 4.112042 6.129427 5.721597 5.213526 7.502300 2.541691 4.339157 3.881914 5.869439 3.517404 2.238489 1.794735 1.790272 0.000000 4.957676 2.424118 5.761447 2.135808 3.894456 4.623680 6.093652 2.143265 4.734053 1.110052 6.308105 7.404877 2.188799 6.143464 4.302991 4.327118 5.644018 6.105509 2.689783 3.016087 4.761998 5.780493 4.695408 0.000000 2.445176 4.830529 2.131774 6.479710 4.716080 3.881691 2.159637 6.206538 4.758667 6.589857 1.111545 3.005641 8.105737 2.622847 5.748098 4.245535 4.463760 3.025576 6.938372 6.541724 3.939765 5.080910 5.675494 6.101295 0.000000 3.353418 6.086003 2.119470 8.092389 5.799320 4.588678 2.187974 7.535345 6.038457 8.004121 1.113581 2.640212 9.467813 2.793199 6.684235 4.764147 4.889899 2.690111 8.102830 7.974573 5.390237 6.150260 7.063145 7.411061 1.809670 0.000000 2.712997 5.304633 4.578355 8.040504 4.189574 2.983913 2.191957 6.604611 4.330023 7.710631 3.509131 1.104754 9.039078 5.874969 4.626939 3.614037 2.360191 2.575339 6.863146 6.823085 4.296151 3.844702 5.404129 7.491758 3.924430 3.715090 0.000000 3.441751 6.361254 3.976184 8.942250 5.521273 4.157309 2.195697 7.776255 5.723159 8.667489 2.869044 1.106067 10.060787 5.126057 6.109945 4.523743 3.835314 2.509172 8.117796 8.107742 5.429946 5.402744 6.822180 8.263600 3.530657 2.546461 1.787477 0.000000 2.772532 5.664943 4.179720 7.950034 4.773694 3.760791 2.190008 7.013384 4.538306 7.921214 2.776728 1.104985 9.381025 5.170731 5.513382 4.491697 3.576393 3.109256 7.525890 7.140823 4.076745 4.198274 5.584918 7.680580 2.839961 2.794584 1.786710 1.795925 0.000000 7.394480 4.567847 8.277309 2.742810 5.900448 6.924995 8.610254 3.511691 6.522098 2.191498 8.836633 9.857904 1.105478 8.521960 6.020184 6.666161 7.843536 8.623254 3.704254 3.936086 6.688351 7.555804 6.093289 2.555782 8.548045 9.939731 9.854928 10.759340 10.079640 0.000000 6.865827 3.953954 8.009344 3.446828 5.106211 6.084716 8.042378 2.847834 6.007866 2.197013 8.538512 9.224995 1.106249 8.535721 4.952535 5.712224 6.872245 7.901123 2.509111 3.499908 6.418605 6.926210 5.670654 2.528231 8.429539 9.638324 9.066617 10.099315 9.593754 1.788052 0.000000 7.176977 4.196979 8.694375 2.742838 5.234359 6.512408 8.523930 2.799147 5.690824 2.187242 9.002276 9.576803 1.105121 9.161117 5.139028 6.438180 7.272932 8.602764 2.823666 2.854058 6.081568 6.622651 5.061179 3.107083 8.689570 10.114312 9.401255 10.555762 9.758270 1.786766 1.795951 0.000000 5.990462 3.749419 6.852784 0.989648 5.050420 6.014562 7.235777 3.248640 5.226105 2.034428 7.192967 8.425513 2.816929 6.902284 5.625015 6.058191 7.029100 7.552101 4.140970 3.401440 4.988134 6.326779 4.887764 2.309674 6.640896 8.258264 8.615927 9.362544 8.408095 2.691940 3.789349 3.245277 0.000000 4.875293 6.010734 2.060481 7.143249 6.595381 5.758394 4.470084 7.186251 7.273406 6.953960 3.350803 5.800362 8.185282 1.101625 7.478625 5.366988 6.581060 4.396754 7.763239 7.931936 6.641868 7.892824 8.039893 6.010429 3.637284 3.746937 6.638478 5.939371 6.126180 8.288647 8.317584 9.102397 6.911380 0.000000 4.902305 6.778695 2.138956 8.070281 7.056383 6.077507 4.177672 8.086914 7.459447 8.059826 2.731298 5.155836 9.429291 1.112414 8.014965 5.944817 6.727940 4.371099 8.740442 8.677565 6.698457 7.899794 8.324622 7.246924 2.967098 2.638098 6.164526 5.122633 5.292495 9.618920 9.644781 10.246289 7.919541 1.804904 0.000000 4.176424 5.490915 2.131318 6.374357 5.991081 5.344947 4.023739 6.681167 6.310545 6.514490 2.719964 5.229194 7.904946 1.110889 7.018664 5.296759 6.196669 4.400990 7.454467 7.215786 5.491036 6.933994 7.035573 5.760697 2.438149 3.239788 6.126646 5.567713 5.246047 8.048903 8.248345 8.685455 6.178077 1.805109 1.806555 0.000000 C10H22O4 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 0 184.10459999999995 AuxInfo=1/0/N:13,12,9,14,8,11,6,10,7,5,4,3,2,1/rA:36OOOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s1;s2;s5;s4s8;s3s7;s7;s10;s3;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8491313 0.2752893 0.2263382 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= 8256 NPrTT= 40830 LenC2= 7377 LenP2D= 23408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.55D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -693.901108580775 -693.974828660864 -0.073720080089 -694.188330295031 -0.213501634167 -694.204965815370 -0.016635520339 -694.210039697296 -0.005073881926 -694.210158364253 -0.000118666956 -694.210167886979 -0.000009522727 -694.210191897768 -0.000024010788 -694.210192093689 -0.000000195921 -694.210192141642 -0.000000047953 -694.210192175904 -0.000000034262 -694.210192179887 -0.000000003983 -694.210192179928 -0.000000000041 -694.210192179939 -0.000000000011 -694.210192180 14 6.908429860518e+02 -3.549602526625e+03 1.201798329348e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137140. IVT= 122710 IEndB= 122710 NGot= 939524096 MDV= 794552677 LenX= 794552677 LenY= 794518380 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= 17020 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148024898. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.24D-15 1.00D-09 XBig12= 1.02D+02 1.46D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.24D-15 1.00D-09 XBig12= 1.27D+01 4.93D-01. 108 vectors produced by pass 2 Test12= 7.24D-15 1.00D-09 XBig12= 3.04D-02 1.51D-02. 108 vectors produced by pass 3 Test12= 7.24D-15 1.00D-09 XBig12= 5.38D-06 1.68D-04. 44 vectors produced by pass 4 Test12= 7.24D-15 1.00D-09 XBig12= 1.91D-10 1.35D-06. 3 vectors produced by pass 5 Test12= 7.24D-15 1.00D-09 XBig12= 9.70D-15 9.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 479 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.179 -5.828 130.009 3.855 0.702 106.774 187.614 -2.969 189.235 3.380 2.710 178.123 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1694.100S Mon May 1 22:21:38 2017 -18.75014 -18.74555 -18.74446 -18.74269 -9.94404 -9.94237 -9.94190 -9.93164 -9.93151 -9.92910 -9.92655 -9.88483 -9.88451 -9.87034 -0.92702 -0.92041 -0.91198 -0.90377 -0.71698 -0.69563 -0.67150 -0.63268 -0.61073 -0.60136 -0.57316 -0.52199 -0.52056 -0.50249 -0.46162 -0.44589 -0.42733 -0.42335 -0.40951 -0.39744 -0.39116 -0.38315 -0.37676 -0.36905 -0.35848 -0.35518 -0.34403 -0.33878 -0.33338 -0.32991 -0.32136 -0.31442 -0.31218 -0.30479 -0.29106 -0.26487 -0.25554 -0.24987 -0.24608 -0.20728 -0.19414 -0.19128 -0.18356 0.04961 0.05819 0.06058 0.08152 0.09403 0.10093 0.10267 0.10876 0.11768 0.12116 0.12641 0.12969 0.13381 0.14024 0.14264 0.14837 0.15340 0.15994 0.16954 0.17587 0.17638 0.17981 0.18284 0.18653 0.18821 0.18956 0.19665 0.20758 0.20921 0.21399 0.22106 0.23269 0.23820 0.24599 0.25699 0.26410 0.27604 0.27848 0.28051 0.29273 0.30227 0.30589 0.32170 0.33243 0.33969 0.34870 0.35279 0.36062 0.36367 0.36668 0.38605 0.39107 0.40016 0.41302 0.41793 0.42638 0.44474 0.45393 0.45816 0.47543 0.50406 0.52612 0.53576 0.57666 0.58348 0.66195 0.68664 0.72798 0.76877 0.80680 0.82633 0.84470 0.85626 0.86734 0.86991 0.88382 0.89851 0.90539 0.92383 0.93783 0.95448 0.96049 0.96944 0.98684 1.01025 1.02368 1.03489 1.03629 1.04206 1.05444 1.06541 1.07000 1.08100 1.09226 1.09957 1.10891 1.12425 1.14980 1.16600 1.17306 1.19165 1.21037 1.24235 1.26019 1.28544 1.28730 1.30767 1.34043 1.40770 1.67816 1.71917 1.78559 1.82016 22.45712 22.48156 22.52246 22.53387 22.59320 22.60710 22.62455 22.63712 22.64357 22.64958 41.49663 41.52780 41.56584 41.56799 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 O O O O 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 -0.287677 -0.277110 -0.273392 -0.460456 0.018592 -0.265369 0.074801 -0.236642 -0.692661 -0.062435 -0.294042 -0.718773 -0.702072 -0.498308 0.161061 0.219321 0.159895 0.199236 0.175646 0.205603 0.264633 0.198220 0.208270 0.213151 0.209398 0.181980 0.220707 0.211642 0.224766 0.214569 0.208574 0.227803 0.338718 0.230130 0.193911 0.208309 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 O O O O C C C C C C C C C C -0.287677 -0.277110 -0.273392 -0.121738 0.179653 0.113846 0.274037 0.144607 -0.021539 0.150717 0.097336 -0.061657 -0.051127 0.134043 0.00000 1.70077699e-01 -4.05420165e-02 -3.73106984e-01 1.42178746e+02 -5.82847542e+00 1.30008617e+02 3.85519826e+00 7.01567090e-01 1.06773865e+02 -11.5910 -2.1023 -0.0005 0.0002 0.0006 1.7834 6.3567 18.1512 23.0572 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.9994 17.6132 22.9022 37.9225 52.9580 77.2780 95.9805 107.6842 137.2184 149.0976 167.2564 180.3326 197.7665 212.7243 225.2278 237.1795 255.9653 280.7786 320.5533 331.2745 356.0606 386.1036 395.5122 457.4000 469.5502 482.8796 507.8894 619.1955 785.8810 819.0562 831.9243 869.5683 886.3308 905.0484 910.8502 929.4494 936.5339 939.6028 993.6602 1025.7803 1061.7059 1066.8016 1077.4852 1083.0380 1093.8720 1098.2715 1112.0930 1114.3755 1117.4915 1136.4332 1151.4744 1176.4921 1192.4617 1218.5387 1234.4141 1249.1883 1291.2722 1295.6641 1313.8205 1318.2939 1333.9425 1356.9680 1371.6929 1380.8386 1383.7210 1385.0018 1393.8453 1403.1323 1435.6249 1453.2726 1457.1280 1458.1861 1459.5650 1466.6793 1467.4754 1468.7308 1473.5589 1474.3181 1475.7750 1479.3501 2898.0176 2916.7028 2920.4378 2925.7697 2927.4591 2963.3277 2977.8385 2981.5492 2981.6738 2987.0098 2988.4604 2991.7888 2994.4952 3001.1420 3074.3121 3077.2067 3079.1580 3084.7802 3085.2203 3099.3843 3121.3282 3576.8048 3.4486 3.2424 3.8952 3.8100 3.3066 3.1843 2.5614 2.4976 2.0798 1.8948 1.7195 2.4078 1.1450 1.2500 1.2536 1.2013 2.3106 3.6755 2.9586 2.7953 2.3535 2.5979 2.7488 2.7094 3.2670 2.9010 2.8826 2.8397 3.7698 2.7442 2.5083 2.5086 2.5576 2.1021 1.8316 1.6753 1.7163 1.6694 2.3224 5.6091 1.8107 4.3357 2.0605 2.2473 2.1436 2.2107 2.0704 1.9170 1.4865 1.7111 2.1036 1.6763 1.1440 1.1320 1.1152 1.1485 1.3546 1.3024 1.2891 1.2455 1.4641 1.3573 1.3228 1.2913 1.2434 1.2342 1.3588 1.5088 1.1446 1.0679 1.0664 1.0640 1.0781 1.0601 1.0645 1.0595 1.0593 1.0510 1.0662 1.0675 1.0747 1.0430 1.0665 1.0610 1.0510 1.0849 1.0485 1.0724 1.0376 1.0992 1.0980 1.0416 1.1021 1.0952 1.0990 1.0988 1.0984 1.0999 1.1001 1.0969 1.0991 1.0665 0.0000 0.0006 0.0012 0.0032 0.0055 0.0112 0.0139 0.0171 0.0231 0.0248 0.0283 0.0461 0.0264 0.0333 0.0375 0.0398 0.0892 0.1707 0.1791 0.1807 0.1758 0.2282 0.2533 0.3340 0.4244 0.3985 0.4381 0.6415 1.3718 1.0847 1.0228 1.1176 1.1838 1.0145 0.8953 0.8527 0.8869 0.8683 1.3510 3.4774 1.2026 2.9072 1.4094 1.5531 1.5112 1.5711 1.5086 1.4026 1.0937 1.3020 1.6433 1.3670 0.9584 0.9903 1.0012 1.0559 1.3308 1.2881 1.3110 1.2753 1.5350 1.4726 1.4664 1.4506 1.4027 1.3949 1.5554 1.7501 1.3899 1.3289 1.3340 1.3330 1.3532 1.3436 1.3507 1.3465 1.3553 1.3459 1.3681 1.3764 5.3177 5.2278 5.3592 5.3510 5.3070 5.6133 5.4778 5.6166 5.4352 5.7783 5.7777 5.4931 5.8227 5.8117 6.1198 6.1305 6.1360 6.1665 6.1697 6.2084 6.3091 8.0388 1.4266 0.3830 0.7029 1.7812 3.3668 7.8565 8.2869 10.1109 25.8580 38.8721 88.6867 4.7856 0.4462 1.7851 1.9797 1.0340 0.9772 1.1737 4.0263 0.1991 1.3890 1.5157 16.1351 6.5229 11.5383 3.0842 2.7802 1.4786 8.7924 13.5697 19.5495 18.7875 7.0658 4.7149 19.6280 6.6724 2.5154 1.3930 115.2503 132.1948 33.6124 90.8982 31.1412 45.8471 41.5253 44.7289 6.6841 22.5815 13.7504 4.6759 31.1823 15.7618 2.3106 6.7332 13.6325 17.7887 3.5659 17.4237 34.0347 8.5058 19.5516 4.9169 6.1587 30.7039 14.6396 20.2943 11.3680 2.8894 1.5695 4.5506 10.7426 8.7879 3.8038 7.2079 9.7171 19.5500 8.6174 6.8493 20.2619 3.1164 5.6561 57.8924 77.6445 203.2126 31.4974 21.1189 37.1980 9.4337 17.4623 96.5138 37.0420 21.2089 50.2963 63.8041 42.2670 58.4915 33.3600 37.5207 33.9239 33.1388 15.8635 4.8190 8 8 8 8 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 0.01 -0.03 -0.01 -0.01 -0.03 0.03 -0.05 0.01 0.06 0.10 0.27 -0.11 0.00 -0.02 0.00 -0.01 0.01 -0.02 -0.01 0.01 -0.03 -0.01 -0.03 0.15 0.04 -0.06 -0.02 0.00 0.00 -0.07 -0.01 -0.01 0.01 0.02 0.00 -0.10 -0.04 -0.12 0.00 -0.06 -0.01 0.12 0.00 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