Gaussian 09 GINC-KIMIK2080 CBGUSER 000014913 EM64L-G09RevD.01 19-Apr-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 200.14859999999993 0 1 AuxInfo=1/0/N:9,10,15,7,8,16,14,11,5,12,3,4,13,6,2,1/E:(1,2)/CRV:7.2,8.2/rA:42OOCCCCCCCCC2CCC2CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s3;s4;s5;s5;s6;;s2s12;s11s12;s12;s13;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s1;s13;s15;s15;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11129.inp" -scrdir="/scratch/" chk=000014913.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 000014913 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 16 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 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 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 R38 R39 R40 R41 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 12 13 13 15 15 15 16 16 16 6 34 13 42 4 5 7 17 6 8 18 9 10 19 11 20 21 22 23 24 25 26 27 28 29 30 31 32 14 13 14 15 33 16 35 36 37 38 39 40 41 1.4246 0.9727 1.4266 0.9721 1.5767 1.5606 1.5415 1.099 1.5551 1.5422 1.0983 1.5357 1.531 1.0965 1.4694 1.095 1.0931 1.0946 1.0945 1.0946 1.0951 1.0949 1.0943 1.0935 1.0959 1.0949 1.0941 1.0958 1.201 1.543 1.4762 1.5311 1.0976 1.526 1.0963 1.0951 1.0961 1.096 1.0957 1.0951 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 A69 A70 A71 A72 A73 A74 6 13 4 4 4 5 5 7 3 3 3 6 6 8 3 3 3 9 9 10 1 1 1 4 4 11 3 3 3 21 21 22 4 4 4 24 24 25 5 5 5 27 27 28 5 5 5 30 30 31 13 13 13 14 14 15 2 2 2 12 12 16 12 12 12 36 36 37 13 13 13 39 39 40 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 34 42 5 7 17 7 17 17 6 8 18 8 18 18 9 10 19 10 19 19 4 11 20 11 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 14 15 33 15 33 33 12 16 35 16 35 35 36 37 38 37 38 38 39 40 41 40 41 41 107.7983 108.2992 114.2187 110.731 107.2541 111.496 106.4519 106.1793 115.8253 111.1811 108.5154 108.3444 106.9187 105.4786 112.1414 113.6882 107.8504 109.451 107.562 105.7575 111.1279 109.2607 105.6468 113.0173 108.5142 108.9866 112.0634 111.0986 111.526 105.7052 108.2661 107.9152 111.0513 111.6202 112.0245 107.9271 105.8929 108.0599 111.8841 111.7069 110.2257 108.4408 107.4021 106.9633 110.8288 112.282 110.3092 108.4793 107.5806 107.1772 111.8225 111.0301 108.1953 109.398 108.348 107.9241 109.9559 109.2414 106.8065 113.3846 108.8719 108.3575 110.8061 110.7463 111.9265 107.7382 108.1548 107.2962 109.9321 111.8927 111.2826 106.1655 108.4345 108.9489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A75 A76 A77 A78 6 11 6 11 11 14 11 14 14 12 14 12 10 30 10 30 -1 -1 -2 -2 180.2191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9739 181.7196 181.6721 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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 34 34 34 42 42 42 5 5 5 7 7 7 17 17 17 4 4 4 7 7 7 17 17 17 4 4 4 5 5 5 17 17 17 3 3 3 8 8 8 18 18 18 3 3 3 6 6 6 18 18 18 3 3 3 10 10 10 19 19 19 3 3 3 9 9 9 19 19 19 1 1 1 4 4 4 20 20 20 14 14 14 15 15 15 33 33 33 13 13 13 14 14 14 33 33 33 2 2 2 12 12 12 35 35 35 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 6 6 6 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 4 11 20 12 16 35 6 8 18 6 8 18 6 8 18 9 10 19 9 10 19 9 10 19 21 22 23 21 22 23 21 22 23 1 11 20 1 11 20 1 11 20 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 13 15 33 13 15 33 13 15 33 2 16 35 2 16 35 2 16 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 -173.8772 60.7377 -56.3767 69.396 -55.632 -172.6255 -53.8084 -178.0382 66.3922 179.3316 55.1017 -60.4679 63.8941 -60.3358 -175.9054 -61.735 173.4376 56.5119 64.7282 -60.0992 -177.0249 -179.8958 55.2767 -61.6489 176.5054 -65.496 54.9432 48.155 166.1537 -73.4072 -67.3886 50.6101 171.0492 176.4807 -60.2623 60.7382 -57.8314 65.4256 -173.5739 55.4187 178.6757 -60.3238 -67.1617 53.3242 174.6599 164.4719 -75.0422 46.2934 50.2699 170.7559 -67.9085 -62.9543 58.8357 177.6082 64.181 -174.029 -55.2565 178.6281 -59.5819 59.1906 -49.9181 71.5741 -168.9559 -176.176 -54.6838 64.7862 68.2202 -170.2877 -50.8176 -169.4497 67.9114 -49.2829 67.2544 -55.3845 -172.5789 -53.7082 -176.3471 66.4586 -63.1272 59.4874 -179.8198 59.3693 -178.0161 -57.3233 177.6274 -59.758 60.9348 56.5117 176.0139 -64.3035 -179.5979 -60.0957 59.5869 -61.9104 57.5918 177.2744 -60.6061 57.0972 179.2453 176.3847 -65.9121 56.236 55.4017 173.105 -64.7469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 252 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 42 42 42 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= 11026 NPrTT= 54370 LenC2= 10199 LenP2D= 32710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.06D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00193 0.00229 0.00249 0.00271 0.00294 0.00384 0.00410 0.00479 0.00516 0.00555 0.00802 0.00944 0.02961 0.03222 0.03268 0.03372 0.03554 0.03645 0.04182 0.04358 0.04459 0.04567 0.04665 0.04929 0.04953 0.04998 0.05168 0.05234 0.05303 0.05330 0.05372 0.05383 0.05431 0.05502 0.05509 0.05537 0.05552 0.05587 0.05633 0.05696 0.05722 0.05878 0.07261 0.07675 0.08618 0.10846 0.14596 0.14848 0.15567 0.15723 0.15930 0.15974 0.15992 0.16001 0.16007 0.16008 0.16021 0.16023 0.16036 0.16073 0.16084 0.16136 0.16208 0.16290 0.16335 0.16517 0.17034 0.17229 0.17410 0.17510 0.17956 0.18126 0.18698 0.19039 0.19995 0.22126 0.22388 0.26080 0.27441 0.27813 0.28206 0.28543 0.29164 0.29188 0.29565 0.29722 0.31676 0.32925 0.33618 0.33879 0.33959 0.33972 0.34060 0.34102 0.34128 0.34144 0.34158 0.34167 0.34211 0.34235 0.34258 0.34266 0.34292 0.34306 0.34339 0.34366 0.34390 0.34406 0.34517 0.34754 0.34955 0.35477 0.36289 0.36919 0.38550 0.40922 0.52193 0.52835 1.02135 RFO step: Lambda=-5.77387980D-09. 1 2 0.00075142 0.00000017 0.00000009 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.80785 1.87311 2.78164 1.87965 2.95956 2.96555 2.92908 2.10623 2.94533 2.92318 2.09759 2.92723 2.92735 2.09831 2.79496 2.09731 2.08564 2.08464 2.09081 2.08465 2.09245 2.08301 2.08948 2.08953 2.09000 2.09193 2.08885 2.09045 2.33760 2.96816 2.79445 2.93327 2.09797 2.90649 2.08822 2.08907 2.08523 2.08448 2.08526 2.09098 2.09036 1.88992 1.88111 1.99081 1.92320 1.86220 1.95798 1.84764 1.87409 1.97045 1.95941 1.89262 1.92012 1.82973 1.88479 1.98016 1.95466 1.86573 1.92634 1.88024 1.84929 1.84941 1.95167 1.88184 1.98950 1.90311 1.88533 1.94375 1.94388 1.94257 1.86862 1.88401 1.87762 1.94412 1.93944 1.91789 1.88624 1.88637 1.88801 1.94039 1.95944 1.92755 1.88033 1.87490 1.87788 1.94370 1.95289 1.92699 1.88316 1.88195 1.87210 1.91589 1.93505 1.86899 1.94514 1.89804 1.89870 1.93295 1.94213 1.80587 1.97376 1.87678 1.92384 1.92040 1.94176 1.91839 1.89252 1.89044 1.89933 1.91602 1.93636 1.93997 1.89367 1.89184 1.88469 3.14391 3.10962 3.10134 3.18109 3.02717 0.84979 -1.22027 1.06048 -1.15075 3.06690 -0.82283 -3.00551 1.19671 -3.04319 1.05731 -1.02365 1.21079 -0.97190 -3.05286 -1.07332 3.01484 0.99671 1.12895 -1.06607 -3.08421 -3.11536 0.97280 -1.04534 3.10913 -1.08941 1.00584 0.87066 2.95529 -1.23263 -1.15229 0.93235 3.02761 3.06383 -1.06560 1.04248 -1.01549 1.13826 -3.03685 1.00705 -3.12238 -1.01431 -1.16517 0.93906 3.02806 2.90794 -1.27102 0.81799 0.92037 3.02460 -1.16958 -1.10206 1.00581 3.10159 1.10797 -3.06735 -0.97157 3.11948 -1.05583 1.03994 -0.86609 1.24320 -2.95624 -3.09027 -0.98099 1.10277 1.16203 -3.01188 -0.92812 2.70383 0.56257 -1.54414 0.59667 -1.54459 2.63189 -1.51491 2.62702 0.52031 -1.03047 1.16314 -2.99202 1.12617 -2.96341 -0.83538 -3.08810 -0.89450 1.23354 1.11570 -3.06969 -0.96469 -3.02773 -0.92993 1.17506 -0.93514 1.16266 -3.01553 -0.92502 1.16787 -3.01793 -3.11369 -1.02079 1.07659 1.06808 -3.12221 -1.02482 0.00001 0.00000 -0.00001 0.00000 -0.00001 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 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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0.00002 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00003 0.00000 -0.00003 -0.00003 0.00002 0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00004 0.00010 0.00000 -0.00005 0.00001 -0.00002 -0.00001 -0.00001 0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00005 0.00001 -0.00007 -0.00061 -0.00061 -0.00064 0.00014 0.00016 0.00012 -0.00007 -0.00010 -0.00008 -0.00007 -0.00011 -0.00009 -0.00008 -0.00012 -0.00010 0.00023 0.00020 0.00021 0.00020 0.00017 0.00018 0.00021 0.00018 0.00019 -0.00013 -0.00011 -0.00014 -0.00012 -0.00011 -0.00014 -0.00011 -0.00010 -0.00013 -0.00031 -0.00027 -0.00030 -0.00027 -0.00024 -0.00026 -0.00027 -0.00024 -0.00026 0.00002 0.00003 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00005 0.00008 0.00006 0.00008 0.00011 0.00009 0.00008 0.00010 0.00008 0.00023 0.00022 0.00023 0.00019 0.00018 0.00019 0.00021 0.00020 0.00021 -0.00058 -0.00062 -0.00058 -0.00061 -0.00066 -0.00062 -0.00056 -0.00061 -0.00057 0.00000 0.00007 0.00002 0.00000 0.00007 0.00002 0.00002 0.00008 0.00004 0.00013 0.00011 0.00013 0.00011 0.00008 0.00011 0.00009 0.00007 0.00009 0.00017 0.00022 0.00020 0.00019 0.00023 0.00021 0.00022 0.00027 0.00025 2.80786 1.87311 2.78160 1.87964 2.95954 2.96557 2.92909 2.10622 2.94534 2.92320 2.09759 2.92723 2.92736 2.09832 2.79496 2.09731 2.08565 2.08465 2.09081 2.08466 2.09246 2.08302 2.08948 2.08954 2.09001 2.09194 2.08885 2.09045 2.33762 2.96815 2.79447 2.93328 2.09798 2.90652 2.08822 2.08907 2.08523 2.08449 2.08527 2.09098 2.09036 1.88993 1.88113 1.99082 1.92315 1.86222 1.95801 1.84761 1.87410 1.97047 1.95942 1.89259 1.92013 1.82973 1.88479 1.98018 1.95467 1.86571 1.92634 1.88023 1.84929 1.84943 1.95170 1.88184 1.98946 1.90308 1.88534 1.94378 1.94387 1.94256 1.86862 1.88402 1.87762 1.94412 1.93945 1.91785 1.88623 1.88639 1.88801 1.94039 1.95945 1.92754 1.88034 1.87490 1.87786 1.94372 1.95289 1.92700 1.88314 1.88193 1.87210 1.91585 1.93507 1.86902 1.94514 1.89803 1.89869 1.93290 1.94223 1.80587 1.97371 1.87678 1.92383 1.92039 1.94175 1.91843 1.89252 1.89043 1.89933 1.91603 1.93638 1.93994 1.89369 1.89183 1.88467 3.14389 3.10967 3.10135 3.18101 3.02656 0.84919 -1.22091 1.06062 -1.15059 3.06702 -0.82289 -3.00561 1.19663 -3.04326 1.05721 -1.02374 1.21070 -0.97202 -3.05296 -1.07309 3.01504 0.99691 1.12915 -1.06591 -3.08404 -3.11515 0.97298 -1.04515 3.10901 -1.08953 1.00570 0.87053 2.95519 -1.23277 -1.15240 0.93225 3.02748 3.06353 -1.06587 1.04218 -1.01576 1.13803 -3.03711 1.00678 -3.12262 -1.01457 -1.16515 0.93909 3.02808 2.90792 -1.27103 0.81797 0.92036 3.02459 -1.16960 -1.10200 1.00589 3.10164 1.10805 -3.06724 -0.97149 3.11956 -1.05573 1.04002 -0.86586 1.24342 -2.95601 -3.09007 -0.98080 1.10296 1.16224 -3.01168 -0.92791 2.70326 0.56195 -1.54472 0.59606 -1.54525 2.63127 -1.51547 2.62641 0.51974 -1.03047 1.16320 -2.99200 1.12617 -2.96334 -0.83536 -3.08808 -0.89441 1.23357 1.11583 -3.06958 -0.96456 -3.02762 -0.92985 1.17517 -0.93505 1.16272 -3.01544 -0.92485 1.16809 -3.01773 -3.11350 -1.02056 1.07680 1.06831 -3.12194 -1.02458 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.003261 0.000751 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.523252e-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 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 12 13 13 15 15 15 16 16 16 6 34 13 42 4 5 7 17 6 8 18 9 10 19 11 20 21 22 23 24 25 26 27 28 29 30 31 32 14 13 14 15 33 16 35 36 37 38 39 40 41 1.4859 0.9912 1.472 0.9947 1.5661 1.5693 1.55 1.1146 1.5586 1.5469 1.11 1.549 1.5491 1.1104 1.479 1.1098 1.1037 1.1031 1.1064 1.1032 1.1073 1.1023 1.1057 1.1057 1.106 1.107 1.1054 1.1062 1.237 1.5707 1.4788 1.5522 1.1102 1.538 1.105 1.1055 1.1035 1.1031 1.1035 1.1065 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A68 A69 A70 A71 A72 A73 A74 6 13 4 4 4 5 5 7 3 3 3 6 6 8 3 3 3 9 9 10 1 1 1 4 4 11 3 3 3 21 21 22 4 4 4 24 24 25 5 5 5 27 27 28 5 5 5 30 30 31 13 13 13 14 14 15 2 2 2 12 12 16 12 12 12 36 36 37 13 13 13 39 39 40 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 34 42 5 7 17 7 17 17 6 8 18 8 18 18 9 10 19 10 19 19 4 11 20 11 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 14 15 33 15 33 33 12 16 35 16 35 35 36 37 38 37 38 38 39 40 41 40 41 41 108.2846 107.7799 114.0652 110.1911 106.6963 112.1841 105.8621 107.3773 112.8985 112.2659 108.4391 110.0147 104.8361 107.9907 113.4547 111.9939 106.8986 110.3709 107.7299 105.9566 105.9632 111.8226 107.8215 113.9897 109.0401 108.0213 111.3686 111.3763 111.3012 107.0638 107.9461 107.5798 111.3899 111.1215 109.8868 108.0733 108.0811 108.1748 111.176 112.2676 110.4402 107.7349 107.424 107.5946 111.3658 111.8925 110.4082 107.897 107.8277 107.2632 109.7722 110.8701 107.0852 111.448 108.7498 108.7876 110.7496 111.2758 103.4688 113.0883 107.5314 110.2282 110.031 111.2546 109.9158 108.4336 108.3142 108.8234 109.7798 110.9455 111.1519 108.4994 108.3945 107.9845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A75 A76 A77 6 11 6 11 14 11 14 12 14 10 30 10 -1 -1 -2 180.1327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.1681 177.6938 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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 34 34 34 42 42 42 5 5 5 7 7 7 17 17 17 4 4 4 7 7 7 17 17 17 4 4 4 5 5 5 17 17 17 3 3 3 8 8 8 18 18 18 3 3 3 6 6 6 18 18 18 3 3 3 10 10 10 19 19 19 3 3 3 9 9 9 19 19 19 1 1 1 4 4 4 20 20 20 14 14 14 15 15 15 33 33 33 13 13 13 14 14 14 33 33 33 2 2 2 12 12 12 35 35 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 6 6 6 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 4 11 20 12 16 35 6 8 18 6 8 18 6 8 18 9 10 19 9 10 19 9 10 19 21 22 23 21 22 23 21 22 23 1 11 20 1 11 20 1 11 20 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 13 15 33 13 15 33 13 15 33 2 16 35 2 16 35 2 16 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 173.4442 48.6895 -69.9162 60.7613 -65.9331 175.7203 -47.1445 -172.2032 68.5665 -174.3617 60.5796 -58.6507 69.373 -55.6858 -174.9161 -61.4965 172.7378 57.1071 64.6841 -61.0815 -176.7123 -178.4971 55.7372 -59.8935 178.1403 -62.4188 57.6306 49.885 169.3259 -70.6247 -66.0212 53.4197 173.4691 175.5447 -61.0542 59.7295 -58.1835 65.2176 -173.9987 57.6998 -178.8991 -58.1154 -66.7591 53.8042 173.4953 166.6128 -72.8238 46.8673 52.7335 173.2968 -67.012 -63.1432 57.6287 177.7078 63.482 -175.7461 -55.667 178.7332 -60.4948 59.5843 -49.6232 71.2299 -169.3798 -177.0594 -56.2063 63.184 66.5791 -172.5678 -53.1775 154.9183 32.2331 -88.4725 34.1869 -88.4983 150.7961 -86.7979 150.5169 29.8113 -59.0415 66.6428 -171.43 64.5249 -169.7908 -47.8636 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:9,10,15,7,8,16,14,11,5,12,3,4,13,6,2,1/E:(1,2)/CRV:7.2,8.2/rA:42OOCCCCCCCCC2CCC2CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s3;s4;s5;s5;s6;;s2s12;s11s12;s12;s13;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s1;s13;s15;s15;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.067537 0.000000 3.890634 4.548630 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2.714947 0.000000 5.954820 1.471983 5.058135 5.403174 5.369784 4.924510 6.201798 5.536881 6.835956 5.481732 3.545121 1.570681 0.000000 3.546069 2.929360 3.951600 3.655881 4.328544 2.715531 5.367217 3.959173 5.503583 5.128447 1.237004 1.478761 2.495034 0.000000 5.393624 3.045952 6.111229 5.769531 6.706916 4.985065 7.320581 5.512416 7.965200 7.310573 3.587235 1.552219 2.571678 2.504945 0.000000 6.318531 2.485020 4.862446 5.526761 4.749452 5.070564 6.022671 6.030025 6.199902 4.560437 3.882355 2.593706 1.538046 3.086701 3.947152 0.000000 4.209739 3.452830 1.114568 2.167491 2.158961 2.887083 2.162566 2.753003 3.523824 2.738823 2.834811 4.342006 4.070641 3.362493 5.313623 3.967663 0.000000 2.573521 6.053992 2.187361 1.109995 2.932281 2.132441 2.764870 2.164619 2.903184 4.371483 3.442441 6.057060 6.478846 4.627893 6.779949 6.515260 3.081257 0.000000 4.021610 4.904625 2.169949 2.815660 1.110378 2.615705 3.517184 4.202970 2.163327 2.139706 2.884701 4.709394 4.782460 3.585269 6.031664 4.130219 2.441516 3.266469 0.000000 2.109248 5.476502 2.838537 2.188526 2.665339 1.109849 4.227715 3.499891 2.966743 4.104211 2.105935 4.645583 5.328951 3.222442 5.646544 5.176339 3.285446 2.433988 2.072367 0.000000 5.943547 5.576412 2.206184 3.528512 2.778268 4.793638 1.103675 4.074830 3.424147 2.692246 5.241543 6.859485 6.364697 5.903453 7.816667 5.995230 2.553538 3.775359 3.783390 4.937570 0.000000 5.174428 5.250071 2.205881 2.833877 3.546245 4.312430 1.103146 2.729080 4.210375 4.034383 4.797392 6.529991 6.247142 5.514314 7.181433 6.307120 2.470914 3.157952 4.347851 4.820914 1.774699 0.000000 5.048832 6.441645 2.207399 2.795213 2.941877 4.226677 1.106407 3.398738 2.942061 3.621871 5.127639 7.290786 7.166376 6.077220 8.137223 6.958641 3.097276 2.544116 3.924107 4.379621 1.787383 1.782793 0.000000 3.776682 5.441262 2.906157 2.203293 4.393495 3.505726 2.779104 1.103151 4.900702 5.430296 4.144859 6.149651 6.353550 4.994839 6.461437 6.800185 3.198775 2.471810 4.838341 4.343907 3.800769 2.192543 2.977659 0.000000 3.426577 3.809762 2.801320 2.203025 4.240385 2.909507 3.364371 1.107278 5.193987 5.191718 2.893565 4.453245 4.687762 3.452845 4.703299 5.344908 2.507511 3.096067 4.347530 3.917915 4.213378 2.906764 3.994507 1.789107 0.000000 2.392691 5.388745 3.533674 2.183549 4.796034 2.678032 4.083801 1.102284 5.290694 6.079351 3.280209 5.387090 6.017694 4.163962 5.521438 6.647394 3.732388 2.542240 4.855775 3.692532 5.134543 3.769343 4.269944 1.785151 1.789555 0.000000 5.328656 7.251565 2.900882 3.596708 2.204418 4.371960 2.872923 4.889120 1.105704 2.832567 5.361862 7.587992 7.545620 6.339527 8.737947 6.930958 3.886674 3.175430 3.096854 3.905132 3.008155 3.929729 2.389234 4.895288 5.495930 5.605640 0.000000 3.870727 6.998839 2.874712 2.854092 2.218147 3.111431 3.548354 4.327816 1.105730 3.522229 4.304216 6.777772 7.091251 5.405319 7.868045 6.629003 3.862920 2.320023 2.533384 2.447001 4.086603 4.462377 3.176526 4.648281 5.035672 4.770554 1.786077 0.000000 5.347651 7.303423 3.561056 4.167825 2.195280 4.316530 4.167534 5.675291 1.105982 2.758334 5.136865 7.184503 7.243428 6.008044 8.493360 6.418272 4.341352 3.920103 2.500232 3.481614 4.252496 5.240778 3.971844 5.990223 6.171410 6.281157 1.782734 1.784702 0.000000 6.110899 4.437730 2.772851 4.224981 2.207859 4.639688 3.342511 5.163884 3.517065 1.107003 4.493011 5.370743 4.654030 4.742943 6.690538 3.722596 2.464998 4.834988 2.534676 4.475131 2.875592 4.057589 4.126074 5.485728 4.962458 6.127390 3.832875 4.390993 3.798682 0.000000 6.520120 6.005897 2.950600 4.423968 2.213247 5.170915 2.882907 5.480093 2.784985 1.105373 5.504452 6.922479 6.355370 6.060011 8.191949 5.490476 3.246838 4.649868 3.082261 4.878360 2.184274 3.831384 3.274364 5.535605 5.588575 6.462355 2.624113 3.832473 3.060658 1.788681 0.000000 6.408149 5.960037 3.538505 4.800886 2.195107 5.005001 4.151400 6.078827 2.818886 1.106217 5.152536 6.344712 5.882893 5.576164 7.785031 4.748962 3.700398 5.105709 2.430204 4.445520 3.738926 5.122439 4.550066 6.427635 6.134129 6.931169 3.237484 3.815422 2.579357 1.788574 1.780819 0.000000 5.404601 3.433171 5.810370 5.727482 5.879386 4.683032 7.224409 6.049528 7.093662 6.340935 3.263314 1.110197 2.173520 2.115346 2.179889 2.738314 5.099077 6.674249 4.981982 4.923835 7.580308 7.408504 8.004251 7.064965 5.432516 6.217254 8.008646 7.103780 7.363576 5.793897 7.366131 6.532013 0.000000 0.991207 6.102684 4.603308 3.299433 4.966777 2.028395 5.844713 3.726359 5.240707 6.402690 2.563513 4.747415 5.942366 3.450640 5.134095 6.338360 4.841634 3.507848 4.398386 2.425666 6.759621 6.068511 5.965380 4.698226 4.121170 3.201866 6.042415 4.477027 5.810818 6.594932 7.150506 6.821930 5.038334 0.000000 6.920847 2.036065 6.127522 6.465941 6.448440 5.973704 7.205625 6.486666 7.924547 6.461289 4.556635 2.175731 1.105037 3.424163 2.682871 2.182200 5.108560 7.551182 5.861022 6.395028 7.320961 7.183067 8.199365 7.278872 5.569188 6.921423 8.624763 8.193686 8.303613 5.569446 7.309311 6.819424 2.543239 6.844208 0.000000 6.473193 3.487410 7.061372 6.826653 7.585695 6.039988 8.251042 6.574178 8.892497 8.050977 4.609282 2.192490 2.845156 3.452878 1.105487 4.204751 6.198667 7.852107 6.882947 6.638972 8.666662 8.105010 9.114687 7.493065 5.716706 6.607418 9.676648 8.853100 9.362405 7.348090 8.946566 8.464056 2.474694 6.163247 2.509365 0.000000 5.008949 4.018769 6.441287 5.845259 7.031121 4.890260 7.701771 5.575287 8.146229 7.820740 3.621917 2.206541 3.539977 2.733905 1.103454 4.783962 5.789345 6.760635 6.305230 5.559013 8.313277 7.577994 8.412258 6.576896 4.914060 5.373504 8.960113 7.902113 8.675414 7.324503 8.720297 8.274209 2.576702 4.602809 3.735277 1.791971 0.000000 5.414059 2.669808 5.861278 5.524837 6.686789 5.013818 6.902364 5.011325 7.977539 7.282123 3.723323 2.189203 2.771842 2.822026 1.103061 4.258703 5.020461 6.560513 6.172112 5.824776 7.414701 6.612034 7.748519 5.857684 4.091389 5.059441 8.640471 7.898298 8.621321 6.625706 8.059441 7.893752 3.092992 5.328594 2.920109 1.790306 1.794381 0.000000 7.182693 2.688167 5.209304 6.097518 5.107507 5.870658 6.154560 6.547229 6.593494 4.603964 4.775026 3.543037 2.175297 4.056030 4.738913 1.103474 4.261241 7.080829 4.676748 5.983516 5.945441 6.405779 7.148987 7.190282 5.814107 7.276257 7.201480 7.161108 6.802541 3.619667 5.399944 4.804465 3.764956 7.293223 2.525113 4.891803 5.672883 4.894951 0.000000 5.580243 2.815559 3.923695 4.652194 3.668408 4.233998 5.156164 5.358732 5.098704 3.570438 3.243943 2.845139 2.192414 2.768953 4.320413 1.106501 3.152412 5.577761 3.031287 4.231050 5.160345 5.570395 6.026574 6.119293 4.828225 6.021905 5.852330 5.542017 5.318830 2.857636 4.559746 3.775755 3.055555 5.679906 3.106114 4.810311 5.011863 4.584315 1.793552 0.000000 6.778909 3.444078 5.691153 6.270799 5.369967 5.599499 6.938073 6.878044 6.710992 5.184486 4.392602 2.873393 2.194772 3.530819 4.232432 1.106171 4.894860 7.207482 4.603142 5.565540 6.914948 7.299684 7.814501 7.713986 6.249787 7.409531 7.531472 7.107920 6.778879 4.452681 6.176505 5.160229 2.567079 6.655825 2.531318 4.328296 4.972570 4.779688 1.792101 1.789913 0.000000 5.125690 0.994665 3.563423 3.979787 4.348593 4.037847 4.467591 3.881556 5.824666 4.596175 3.005335 2.671053 2.012529 2.550421 3.374365 2.700132 2.493511 5.080466 4.122143 4.665990 4.714470 4.337792 5.474922 4.533252 2.961079 4.560310 6.332129 6.080808 6.480743 3.821197 5.262572 5.331131 3.645919 5.436238 2.866267 4.055809 4.176161 2.972283 3.010080 2.618781 3.723480 0.000000 0.6085821 0.3215089 0.2632252 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= 208 208 208 209 209 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 11026 NPrTT= 54370 LenC2= 10209 LenP2D= 32768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.12D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 207 207 207 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -698.039735617999 -698.174398074444 -0.134662456445 -698.490503292682 -0.316105218239 -698.500763254423 -0.010259961741 -698.505037432895 -0.004274178472 -698.505215122386 -0.000177689491 -698.505277522113 -0.000062399727 -698.505283463193 -0.000005941080 -698.505274459642 0.000009003551 -698.505274877979 -0.000000418337 -698.505274866554 0.000000011426 -698.505274925129 -0.000000058576 -698.505274926886 -0.000000001756 -698.505274927031 -0.000000000145 -698.505274927157 -0.000000000126 -698.505274927142 0.000000000015 -698.505274927 16 6.956275001618e+02 -4.000823582108e+03 1.419293804027e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882033. IVT= 156010 IEndB= 156010 NGot= 402653184 MDV= 147602844 LenX= 147602844 LenY= 147557459 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.39658104e-01 -2.12433323e-01 -9.19706575e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 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 1 1 1 1 -0.016855460 0.033977265 0.011061559 0.006548380 -0.013210917 0.028080763 -0.000134799 0.002863476 -0.005820700 0.002936700 0.006050692 0.009928452 -0.005386137 0.005706561 0.000904889 0.000727718 -0.030033479 0.000938934 0.002366196 0.003476234 0.001096761 -0.002409058 0.001123366 0.004085846 0.001331263 0.000081859 -0.004645897 0.002739491 -0.000529995 0.001442058 -0.058880278 0.008601473 -0.009328147 -0.003969961 0.007530911 -0.001758262 0.000439095 0.000243230 -0.017973148 0.064268209 -0.020253160 0.010931025 0.002315113 0.007105104 0.006461503 0.003489804 -0.004186829 -0.003784890 0.009719610 -0.001012671 0.001419449 -0.006130281 0.000239354 -0.006497984 0.006759980 0.003401443 -0.006141246 -0.003146755 -0.013841351 -0.006412529 -0.001018536 -0.007407127 -0.000940534 0.001539618 0.004138624 0.004308056 -0.006817480 0.002704858 -0.000728790 -0.004225755 -0.001610242 0.004644134 0.006260073 -0.002760340 0.002451698 0.001974653 0.003968617 -0.005497125 -0.004733046 -0.000443770 0.004977097 -0.001676751 0.007514023 -0.001937565 -0.001932776 -0.004437960 -0.005018793 0.006363981 -0.003440347 0.004531929 -0.004678828 -0.001753104 0.005023425 -0.000654210 -0.003699317 -0.005477667 0.004989584 0.001088091 -0.006657949 0.008328140 0.005501432 -0.011518974 0.004552702 0.000903375 0.005761228 0.006518099 -0.002429636 0.001748701 -0.000141419 0.005555184 -0.001102177 -0.002353802 -0.003963956 0.002190946 0.003181439 -0.005398619 0.001173734 -0.006863209 0.004968667 -0.002230831 0.002640503 0.001837900 -0.007066111 -0.017981806 0.001831085 -0.002622868 0.064268209 0.010814549 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -698.520560416284 -698.520570126688 -0.000009710404 -698.520570104532 0.000000022156 -698.520570153942 -0.000000049409 -698.520570165651 -0.000000011709 -698.520570168723 -0.000000003072 -698.520570168822 -0.000000000099 -698.520570168804 0.000000000018 -698.520570169 8 6.947233278965e+02 -3.992558926274e+03 1.415698601959e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882033. IVT= 156010 IEndB= 156010 NGot= 402653184 MDV= 147602844 LenX= 147602844 LenY= 147557459 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= 22578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.762681 -18.754199 -9.972234 -9.956926 -9.934270 -9.915204 -9.909790 -9.904259 -9.901850 -9.901195 -9.889262 -9.888498 -9.880840 -9.880615 -9.877841 -9.870299 -0.929179 -0.924059 -0.752548 -0.742462 -0.707042 -0.680298 -0.664180 -0.645969 -0.616071 -0.611863 -0.581209 -0.570767 -0.550153 -0.523030 -0.489334 -0.462711 -0.449739 -0.433066 -0.429487 -0.418376 -0.401631 -0.399384 -0.391237 -0.382017 -0.371785 -0.363077 -0.350286 -0.345240 -0.342877 -0.335600 -0.327255 -0.325632 -0.320660 -0.319897 -0.312984 -0.311431 -0.305306 -0.298695 -0.290546 -0.273024 -0.269468 -0.266898 -0.261970 -0.244141 -0.232472 -0.220799 -0.215468 -0.016095 0.006748 0.028837 0.059326 0.068032 0.081189 0.088586 0.094365 0.102765 0.105505 0.111975 0.119074 0.124649 0.129569 0.134093 0.138268 0.143876 0.145852 0.150217 0.152968 0.157493 0.161777 0.162251 0.165935 0.169192 0.174335 0.179061 0.181940 0.183820 0.192286 0.196118 0.199349 0.202347 0.204390 0.212757 0.216541 0.229918 0.231754 0.243714 0.246165 0.249957 0.261324 0.268120 0.275785 0.280522 0.282679 0.290534 0.308103 0.314120 0.317174 0.320492 0.327170 0.340514 0.348523 0.359594 0.365375 0.371163 0.375997 0.388287 0.389939 0.398266 0.411550 0.418504 0.421813 0.431800 0.436692 0.443210 0.453982 0.480818 0.493299 0.504959 0.509108 0.515343 0.522515 0.543391 0.549635 0.570573 0.582414 0.592635 0.604154 0.633314 0.644492 0.671072 0.694793 0.716706 0.758785 0.786751 0.811829 0.824966 0.862135 0.869173 0.877650 0.899718 0.907063 0.914445 0.944081 0.952234 0.970356 0.975258 1.002615 1.008963 1.020199 1.035182 1.055699 1.061076 1.069930 1.077264 1.087043 1.092087 1.101780 1.108624 1.115701 1.124282 1.136743 1.151803 1.156146 1.186264 1.209115 1.218819 1.223106 1.238711 1.256654 1.267702 1.275389 1.296964 1.322219 1.339174 1.351783 1.370034 1.411026 1.507172 1.671211 1.754955 22.367059 22.492349 22.522041 22.587413 22.608451 22.629257 22.633147 22.646670 22.654505 22.672625 22.685312 22.692139 22.701235 22.890773 41.509497 41.537978 29.117951 29.118483 15.959800 15.960970 15.958169 15.950126 15.952887 15.958273 15.959230 15.959479 15.956816 15.955942 15.956830 15.956853 15.956411 15.956274 2.511391 2.498196 1.395038 1.519166 1.519716 1.585418 1.441216 1.479738 1.488745 1.351365 1.423294 1.408641 1.487785 1.390876 1.388791 1.486500 1.361374 1.131991 1.235930 0.940776 1.174706 1.167789 1.203535 1.057046 1.077142 1.189933 1.013540 1.075340 1.137913 1.192289 1.105107 1.159003 1.164433 1.218375 1.306555 1.153374 1.558901 1.186934 1.440367 1.649290 1.588325 1.296290 1.377787 1.539409 1.545046 1.984552 2.118244 1.672846 1.419139 1.233788 1.359844 1.118682 1.107050 1.327850 1.263102 1.484963 1.231215 1.144097 1.204144 1.179889 1.148366 1.304787 1.183915 1.374904 1.081964 1.003557 1.453706 1.282975 1.048173 1.431334 1.123605 1.179629 0.984566 1.089211 1.066914 1.264274 1.346825 1.391994 1.219736 1.275780 1.299344 1.241368 1.354583 1.264679 1.353655 1.471469 1.498688 1.459893 1.452361 1.695342 1.647749 1.426249 1.516725 1.321966 1.412914 1.655344 1.759075 1.392117 1.604137 1.666023 1.738032 1.636678 1.761543 2.030422 1.679733 1.946455 1.755311 2.204127 2.322190 2.112665 2.142973 1.949202 1.914768 2.566625 2.142585 1.892298 2.084891 1.895298 1.785277 1.857935 1.858577 2.009681 2.072493 1.756918 2.008992 1.873734 1.943190 2.110404 1.912175 2.421441 2.190365 2.173710 2.301317 2.283992 2.613342 2.667542 2.766563 3.041353 3.091343 3.185631 3.332188 3.234187 3.029479 2.953757 3.055197 3.004820 2.985221 2.854362 2.918134 2.811801 2.705411 2.803320 2.780668 2.660415 2.698270 2.616101 2.645951 2.650555 2.781890 2.734743 2.619919 2.707151 2.749957 2.687908 2.625945 2.636252 2.676556 2.976843 2.759471 2.728091 2.976812 2.799286 2.984596 3.060593 2.884545 2.876746 3.039704 3.012905 4.960821 4.917475 57.390506 57.417534 57.406233 57.403601 57.398751 57.394618 57.387243 57.393288 57.395307 57.381092 57.385167 57.395009 57.373287 57.452083 105.849140 105.846306 6.947233278965D+02 PT16309.200S 2017-04-19T22:54:55.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O 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 H H H H -0.420776 -0.427683 -0.002577 -0.059070 -0.051476 -0.227102 -0.809238 -0.800701 -0.750579 -0.742258 -0.048858 -0.134882 -0.096597 -0.032600 -0.705849 -0.733402 0.189056 0.218183 0.204451 0.229492 0.232496 0.238791 0.218542 0.225703 0.220568 0.261574 0.226145 0.225763 0.212449 0.211029 0.215742 0.217115 0.225351 0.347403 0.224855 0.213098 0.224834 0.243981 0.241110 0.222662 0.213559 0.339697 0.00000 -9.91520 -9.90979 -9.90426 -9.90185 -9.90119 -9.88926 -9.88850 -9.88084 -9.88061 -9.87784 -9.87030 -0.92918 -0.92406 -0.75255 -0.74246 -0.70704 -0.68030 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13239 0.85939 0.94688 0.93092 1.21564 0.98511 1.22486 0.43532 0.29635 0.42022 1.13237 0.85945 0.94720 0.91205 1.03310 1.32520 1.07477 0.24884 0.52429 0.38007 1.17438 0.81404 0.72176 0.59435 0.88720 0.84982 0.85644 0.06999 0.02160 0.00569 1.17436 0.81404 0.72397 0.59165 0.88616 0.87048 0.84804 0.13379 0.02783 -0.01952 1.17436 0.81412 0.72281 0.57199 0.87684 0.85560 0.86825 0.06832 0.00999 0.08276 1.17443 0.81397 0.73969 0.62003 0.87511 0.72346 0.95769 0.09763 0.00332 0.20286 1.17423 0.81428 0.72113 0.72268 0.89123 0.92160 0.89789 0.19261 0.24505 0.21067 1.17422 0.81428 0.72085 0.72144 0.91165 0.92752 0.87416 0.21286 0.24477 0.17102 1.17425 0.81431 0.72272 0.70596 0.88156 0.91611 0.90708 0.16337 0.23369 0.22156 1.17426 0.81428 0.72311 0.71245 0.91696 0.86818 0.91545 0.23791 0.14356 0.23550 1.17450 0.81367 0.74746 0.34234 0.93021 0.82107 0.80011 -0.00255 0.23074 0.18238 1.17432 0.81408 0.72913 0.59031 0.84413 0.87479 0.91548 0.06631 0.02484 0.09404 1.17451 0.81409 0.74354 0.55560 0.89986 0.87306 0.74728 0.17924 0.04605 0.05301 1.17454 0.81369 0.74915 0.37542 0.93083 0.79448 0.80773 0.00910 0.17832 0.22923 1.17425 0.81432 0.72568 0.70474 0.89607 0.89076 0.91712 0.19032 0.18078 0.20767 1.17424 0.81429 0.72475 0.69430 0.91314 0.89584 0.90642 0.21016 0.18231 0.20328 0.51694 0.30579 0.51416 0.26707 0.51997 0.27615 0.51558 0.24719 0.51288 0.25937 0.51276 0.25631 0.51131 0.27463 0.51317 0.26780 0.51025 0.28417 0.50690 0.23060 0.51122 0.26788 0.51309 0.26407 0.51084 0.27770 0.51108 0.27409 0.51164 0.27610 0.51103 0.27584 0.51001 0.26985 0.48761 0.17053 0.51836 0.26471 0.51097 0.27671 0.51038 0.26743 0.50689 0.24735 0.50834 0.25142 0.50878 0.26243 0.50879 0.28179 0.48459 0.17879 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 38 39 40 41 42 O 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 H H H H -0.447089 -0.437348 0.004719 -0.050800 -0.045045 -0.208206 -0.791379 -0.772770 -0.740613 -0.741652 -0.039940 -0.127428 -0.086243 -0.062511 -0.701710 -0.718725 0.177279 0.218767 0.203881 0.237235 0.227749 0.230930 0.214061 0.219029 0.205586 0.262507 0.220902 0.222845 0.211467 0.214834 0.212263 0.213129 0.220135 0.341860 0.216936 0.212321 0.222193 0.245755 0.240245 0.228794 0.209415 0.336620 0.00000 2.25473430e-01 -3.10711555e-01 -1.01262270e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5731 -0.7897 -2.5738 2.7526 -96.5413 -105.2554 -103.5255 4.5205 -7.1820 0.2112 5.2328 -3.4814 -1.7514 4.5205 -7.1820 0.2112 52.4577 3.9936 -35.7325 23.5908 -2.5623 -21.3151 -7.8373 17.3242 -20.0664 3.9168 -3651.4642 -1723.9523 -820.9721 -68.6776 -142.3648 -10.5503 -70.8661 -114.7417 -24.0271 -937.0913 -815.1460 -398.3692 19.0979 -48.7670 -1.4055 0 -698.5205702 9.028E-9 5.164E-6 3.8904642,-2.5883047,-1.3021595,3.3609094,-5.3396489,0.1570187 C01 [X(C14H26O2)] 0.2254734 -0.3107116 -1.0126227 @ -0.000010649 0.000005801 -0.000011105 0.000008024 0.000018827 -0.000005038 0.000005942 0.000009376 0.000005951 -0.000001814 -0.000010564 -0.000001126 -0.000001911 -0.000006754 -0.000005266 0.000005895 0.000003521 -0.000003926 -0.000000803 -0.000002528 -0.000004961 -0.000002420 0.000000343 0.000006007 0.000000458 -0.000004025 0.000002846 -0.000000382 0.000000480 -0.000004134 -0.000015229 0.000004382 0.000000165 0.000006893 -0.000003497 0.000010366 -0.000013799 0.000004480 0.000013619 0.000008713 -0.000011078 0.000008489 -0.000006936 0.000006619 0.000002550 0.000000594 0.000001183 -0.000004163 -0.000001883 -0.000001413 -0.000004355 -0.000004622 -0.000003851 -0.000003526 0.000003025 0.000000411 -0.000002716 -0.000003422 -0.000004306 0.000000185 -0.000000830 -0.000004911 -0.000000860 -0.000000302 0.000001690 -0.000000262 -0.000000973 -0.000001733 -0.000003137 -0.000005949 -0.000004936 -0.000000768 -0.000001269 -0.000000637 0.000000833 -0.000004273 -0.000000021 -0.000006437 0.000001190 -0.000004376 -0.000003507 0.000000330 -0.000000647 -0.000005834 0.000004402 -0.000006299 -0.000005780 0.000003725 -0.000004984 0.000004024 0.000002097 -0.000002627 -0.000000135 0.000007667 -0.000004374 -0.000001007 0.000004155 0.000005065 -0.000001385 0.000003916 0.000001480 0.000000527 0.000001356 0.000003659 0.000003902 0.000000403 0.000003933 0.000004073 -0.000002834 0.000005259 0.000000935 0.000001080 0.000005254 0.000005772 0.000003287 -0.000000634 0.000003996 0.000003796 0.000001348 -0.000000687 0.000004790 0.000002919 0.000003175 -0.000001438 -0.000001835 0.000002696 200.14859999999993 AuxInfo=1/0/N:9,10,15,7,8,16,14,11,5,12,3,4,13,6,2,1/E:(1,2)/CRV:7.2,8.2/rA:42OOCCCCCCCCC2CCC2CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s3;s4;s5;s5;s6;;s2s12;s11s12;s12;s13;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s1;s13;s15;s15;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000014913 EM64L-G09RevD.01 19-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:9,10,15,7,8,16,14,11,5,12,3,4,13,6,2,1/E:(1,2)/CRV:7.2,8.2/rA:42OOCCCCCCCCC2CCC2CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s3;s4;s5;s5;s6;;s2s12;s11s12;s12;s13;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s1;s13;s15;s15;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13146.inp" -scrdir="/scratch/" chk=000014913-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 000014913 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 16 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 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 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| 0.000277 0.000055 0.088312 0.026750 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.944853e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1183.6163676297 212 488 212 63 63 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 42 42 42 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 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:9,10,15,7,8,16,14,11,5,12,3,4,13,6,2,1/E:(1,2)/CRV:7.2,8.2/rA:42OOCCCCCCCCC2CCC2CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s3;s4;s5;s5;s6;;s2s12;s11s12;s12;s13;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s1;s13;s15;s15;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.902036 0.000000 3.856256 4.535994 0.000000 2.431216 4.948660 1.566129 0.000000 4.394470 5.213321 1.569303 2.630567 0.000000 1.485854 4.876006 2.604144 1.558602 3.037476 0.000000 4.978212 5.412607 1.550002 2.555579 2.588842 3.958012 0.000000 2.863112 4.790063 2.584856 1.546879 3.995413 2.544099 3.056289 0.000000 4.637616 6.716943 2.607160 3.178438 1.549021 3.598880 3.164504 4.645547 0.000000 5.875794 5.317008 2.585196 3.994550 1.549089 4.454849 3.099664 5.156185 2.543561 0.000000 2.455434 3.682764 3.112783 2.547794 3.545554 1.479031 4.567074 3.086206 4.537476 4.638695 0.000000 4.952281 2.504395 5.135332 5.038864 5.466250 4.193770 6.464318 5.171042 6.762002 5.971896 2.714947 0.000000 5.954820 1.471983 5.058134 5.403174 5.369784 4.924509 6.201798 5.536882 6.835956 5.481733 3.545121 1.570680 0.000000 3.546070 2.929360 3.951600 3.655882 4.328544 2.715531 5.367218 3.959174 5.503583 5.128447 1.237004 1.478761 2.495034 0.000000 5.393624 3.045951 6.111229 5.769531 6.706915 4.985065 7.320582 5.512416 7.965199 7.310573 3.587234 1.552220 2.571678 2.504945 0.000000 6.318532 2.485020 4.862446 5.526761 4.749452 5.070564 6.022671 6.030025 6.199901 4.560436 3.882355 2.593706 1.538046 3.086702 3.947153 0.000000 4.209739 3.452830 1.114567 2.167491 2.158961 2.887083 2.162567 2.753003 3.523824 2.738823 2.834810 4.342006 4.070641 3.362493 5.313623 3.967663 0.000000 2.573522 6.053992 2.187361 1.109995 2.932281 2.132441 2.764871 2.164619 2.903183 4.371484 3.442441 6.057061 6.478846 4.627894 6.779949 6.515260 3.081257 0.000000 4.021611 4.904626 2.169949 2.815660 1.110378 2.615705 3.517185 4.202971 2.163327 2.139706 2.884702 4.709394 4.782460 3.585269 6.031664 4.130219 2.441516 3.266470 0.000000 2.109249 5.476503 2.838537 2.188526 2.665339 1.109850 4.227716 3.499891 2.966743 4.104212 2.105936 4.645584 5.328951 3.222443 5.646544 5.176339 3.285446 2.433989 2.072368 0.000000 5.943547 5.576412 2.206184 3.528512 2.778268 4.793637 1.103674 4.074830 3.424148 2.692246 5.241543 6.859485 6.364697 5.903454 7.816666 5.995230 2.553538 3.775358 3.783390 4.937570 0.000000 5.174429 5.250072 2.205882 2.833878 3.546245 4.312430 1.103146 2.729081 4.210375 4.034383 4.797393 6.529992 6.247142 5.514315 7.181433 6.307120 2.470915 3.157952 4.347852 4.820915 1.774699 0.000000 5.048833 6.441646 2.207400 2.795214 2.941877 4.226677 1.106407 3.398739 2.942062 3.621871 5.127640 7.290786 7.166376 6.077221 8.137223 6.958641 3.097276 2.544116 3.924107 4.379621 1.787383 1.782793 0.000000 3.776683 5.441263 2.906158 2.203293 4.393495 3.505726 2.779105 1.103151 4.900702 5.430297 4.144859 6.149652 6.353551 4.994840 6.461437 6.800186 3.198775 2.471810 4.838342 4.343908 3.800769 2.192544 2.977659 0.000000 3.426578 3.809762 2.801320 2.203026 4.240385 2.909507 3.364371 1.107278 5.193987 5.191719 2.893565 4.453246 4.687762 3.452846 4.703299 5.344908 2.507511 3.096067 4.347531 3.917916 4.213378 2.906765 3.994507 1.789107 0.000000 2.392691 5.388745 3.533674 2.183549 4.796034 2.678032 4.083801 1.102283 5.290693 6.079351 3.280209 5.387090 6.017694 4.163962 5.521437 6.647394 3.732388 2.542241 4.855775 3.692532 5.134543 3.769344 4.269944 1.785151 1.789554 0.000000 5.328656 7.251565 2.900881 3.596708 2.204418 4.371959 2.872923 4.889120 1.105704 2.832567 5.361861 7.587992 7.545619 6.339527 8.737946 6.930958 3.886673 3.175429 3.096854 3.905132 3.008155 3.929729 2.389234 4.895288 5.495930 5.605639 0.000000 3.870727 6.998839 2.874712 2.854092 2.218147 3.111431 3.548355 4.327816 1.105730 3.522229 4.304216 6.777772 7.091251 5.405320 7.868045 6.629003 3.862920 2.320023 2.533385 2.447001 4.086603 4.462377 3.176526 4.648281 5.035672 4.770554 1.786076 0.000000 5.347651 7.303423 3.561056 4.167824 2.195280 4.316530 4.167534 5.675292 1.105981 2.758334 5.136865 7.184503 7.243427 6.008043 8.493360 6.418271 4.341351 3.920103 2.500232 3.481613 4.252496 5.240778 3.971843 5.990223 6.171409 6.281157 1.782734 1.784702 0.000000 6.110900 4.437730 2.772851 4.224981 2.207859 4.639688 3.342511 5.163884 3.517065 1.107003 4.493012 5.370744 4.654030 4.742943 6.690539 3.722596 2.464999 4.834988 2.534676 4.475131 2.875591 4.057589 4.126074 5.485729 4.962458 6.127390 3.832874 4.390993 3.798681 0.000000 6.520120 6.005897 2.950600 4.423968 2.213246 5.170914 2.882907 5.480094 2.784985 1.105372 5.504452 6.922478 6.355370 6.060010 8.191948 5.490475 3.246839 4.649868 3.082260 4.878360 2.184274 3.831384 3.274364 5.535606 5.588575 6.462355 2.624113 3.832472 3.060657 1.788680 0.000000 6.408149 5.960037 3.538506 4.800886 2.195107 5.005001 4.151400 6.078827 2.818886 1.106217 5.152536 6.344712 5.882893 5.576164 7.785031 4.748962 3.700398 5.105709 2.430204 4.445520 3.738926 5.122440 4.550067 6.427636 6.134129 6.931169 3.237484 3.815422 2.579357 1.788573 1.780819 0.000000 5.404601 3.433171 5.810370 5.727482 5.879385 4.683032 7.224409 6.049528 7.093661 6.340935 3.263314 1.110197 2.173519 2.115345 2.179890 2.738315 5.099077 6.674249 4.981982 4.923835 7.580307 7.408504 8.004251 7.064965 5.432516 6.217253 8.008645 7.103780 7.363576 5.793897 7.366130 6.532012 0.000000 0.991207 6.102685 4.603308 3.299433 4.966777 2.028396 5.844714 3.726359 5.240706 6.402690 2.563514 4.747415 5.942366 3.450641 5.134095 6.338360 4.841634 3.507849 4.398386 2.425666 6.759621 6.068512 5.965380 4.698226 4.121171 3.201866 6.042415 4.477027 5.810818 6.594932 7.150506 6.821930 5.038334 0.000000 6.920848 2.036064 6.127521 6.465941 6.448440 5.973703 7.205626 6.486667 7.924546 6.461289 4.556635 2.175731 1.105037 3.424163 2.682871 2.182200 5.108560 7.551182 5.861022 6.395028 7.320961 7.183067 8.199365 7.278873 5.569188 6.921423 8.624762 8.193686 8.303612 5.569446 7.309310 6.819423 2.543239 6.844208 0.000000 6.473194 3.487410 7.061371 6.826654 7.585695 6.039988 8.251042 6.574178 8.892496 8.050978 4.609282 2.192490 2.845155 3.452877 1.105487 4.204751 6.198667 7.852107 6.882947 6.638972 8.666662 8.105011 9.114687 7.493065 5.716707 6.607417 9.676648 8.853100 9.362404 7.348090 8.946566 8.464056 2.474694 6.163248 2.509365 0.000000 5.008949 4.018769 6.441287 5.845259 7.031122 4.890260 7.701772 5.575287 8.146229 7.820741 3.621918 2.206541 3.539977 2.733905 1.103454 4.783963 5.789346 6.760636 6.305230 5.559014 8.313277 7.577995 8.412259 6.576897 4.914061 5.373504 8.960114 7.902114 8.675414 7.324504 8.720297 8.274210 2.576702 4.602810 3.735277 1.791971 0.000000 5.414059 2.669808 5.861277 5.524837 6.686789 5.013818 6.902364 5.011325 7.977539 7.282124 3.723323 2.189203 2.771843 2.822026 1.103061 4.258704 5.020461 6.560514 6.172113 5.824777 7.414701 6.612034 7.748519 5.857685 4.091389 5.059441 8.640471 7.898298 8.621321 6.625707 8.059441 7.893753 3.092992 5.328595 2.920109 1.790306 1.794381 0.000000 7.182693 2.688167 5.209303 6.097518 5.107507 5.870658 6.154560 6.547229 6.593494 4.603964 4.775026 3.543036 2.175297 4.056030 4.738913 1.103473 4.261241 7.080829 4.676747 5.983516 5.945440 6.405779 7.148987 7.190282 5.814107 7.276256 7.201480 7.161108 6.802540 3.619667 5.399944 4.804465 3.764956 7.293223 2.525112 4.891803 5.672883 4.894952 0.000000 5.580244 2.815559 3.923695 4.652194 3.668408 4.233998 5.156164 5.358732 5.098704 3.570438 3.243943 2.845139 2.192414 2.768953 4.320414 1.106500 3.152412 5.577761 3.031286 4.231050 5.160344 5.570395 6.026574 6.119293 4.828226 6.021905 5.852329 5.542016 5.318829 2.857636 4.559745 3.775755 3.055555 5.679907 3.106114 4.810311 5.011863 4.584316 1.793551 0.000000 6.778909 3.444077 5.691152 6.270799 5.369967 5.599498 6.938073 6.878044 6.710991 5.184486 4.392602 2.873392 2.194772 3.530818 4.232431 1.106170 4.894859 7.207482 4.603141 5.565540 6.914948 7.299684 7.814501 7.713986 6.249787 7.409531 7.531472 7.107920 6.778879 4.452681 6.176504 5.160228 2.567079 6.655825 2.531317 4.328295 4.972570 4.779688 1.792100 1.789913 0.000000 5.125690 0.994666 3.563423 3.979787 4.348593 4.037846 4.467591 3.881556 5.824665 4.596175 3.005334 2.671053 2.012529 2.550421 3.374365 2.700132 2.493511 5.080466 4.122142 4.665991 4.714469 4.337792 5.474922 4.533252 2.961080 4.560309 6.332128 6.080808 6.480742 3.821197 5.262571 5.331130 3.645919 5.436238 2.866267 4.055809 4.176162 2.972284 3.010079 2.618780 3.723479 0.000000 C14H26O2 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 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:9,10,15,7,8,16,14,11,5,12,3,4,13,6,2,1/E:(1,2)/CRV:7.2,8.2/rA:42OOCCCCCCCCC2CCC2CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s3;s4;s5;s5;s6;;s2s12;s11s12;s12;s13;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s1;s13;s15;s15;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6085820 0.3215089 0.2632252 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= 11026 NPrTT= 54370 LenC2= 10209 LenP2D= 32768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.12D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 207 207 207 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -698.082228074693 -698.200553371727 -0.118325297035 -698.500252606770 -0.299699235042 -698.513890000745 -0.013637393976 -698.520156948326 -0.006266947581 -698.520371784248 -0.000214835922 -698.520397138991 -0.000025354743 -698.520409496501 -0.000012357510 -698.520468534998 -0.000059038496 -698.520468751226 -0.000000216228 -698.520468851457 -0.000000100231 -698.520468910879 -0.000000059422 -698.520468927635 -0.000000016756 -698.520468928861 -0.000000001225 -698.520468928925 -0.000000000064 -698.520468928899 0.000000000026 -698.520468929 16 6.947238877991e+02 -3.992559417249e+03 1.415698692891e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882393. IVT= 156370 IEndB= 156370 NGot= 402653184 MDV= 147602484 LenX= 147602484 LenY= 147557099 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= 22578 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259738125. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 9.39D-15 1.00D-09 XBig12= 2.13D+02 5.36D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 9.39D-15 1.00D-09 XBig12= 1.07D+02 2.59D+00. 126 vectors produced by pass 2 Test12= 9.39D-15 1.00D-09 XBig12= 4.26D-01 4.77D-02. 126 vectors produced by pass 3 Test12= 9.39D-15 1.00D-09 XBig12= 5.63D-05 5.41D-04. 51 vectors produced by pass 4 Test12= 9.39D-15 1.00D-09 XBig12= 3.95D-09 5.26D-06. 3 vectors produced by pass 5 Test12= 9.39D-15 1.00D-09 XBig12= 1.28D-13 2.21D-08. 1 vectors produced by pass 6 Test12= 9.39D-15 1.00D-09 XBig12= 1.42D-16 1.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 559 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.656 -4.949 155.923 -1.736 1.127 135.218 303.036 -30.235 238.675 -1.688 -4.100 222.832 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3177.700S 2017-04-19T23:08:25.000+02:00 -18.76267 -18.75420 -9.97223 -9.95693 -9.93427 -9.91521 -9.90979 -9.90424 -9.90183 -9.90119 -9.88926 -9.88849 -9.88083 -9.88061 -9.87785 -9.87029 -0.92918 -0.92406 -0.75254 -0.74246 -0.70704 -0.68030 -0.66418 -0.64597 -0.61607 -0.61186 -0.58121 -0.57077 -0.55015 -0.52303 -0.48933 -0.46271 -0.44974 -0.43306 -0.42949 -0.41837 -0.40163 -0.39938 -0.39124 -0.38201 -0.37178 -0.36307 -0.35029 -0.34524 -0.34288 -0.33560 -0.32726 -0.32563 -0.32066 -0.31990 -0.31298 -0.31143 -0.30531 -0.29869 -0.29055 -0.27303 -0.26947 -0.26690 -0.26197 -0.24414 -0.23247 -0.22080 -0.21547 -0.01609 0.00676 0.02884 0.05933 0.06803 0.08119 0.08859 0.09437 0.10277 0.10551 0.11198 0.11909 0.12465 0.12958 0.13410 0.13827 0.14387 0.14585 0.15023 0.15298 0.15750 0.16179 0.16225 0.16594 0.16919 0.17434 0.17907 0.18194 0.18383 0.19229 0.19612 0.19935 0.20234 0.20439 0.21277 0.21655 0.22992 0.23175 0.24372 0.24617 0.24996 0.26133 0.26812 0.27578 0.28052 0.28268 0.29054 0.30812 0.31412 0.31718 0.32050 0.32718 0.34051 0.34853 0.35961 0.36538 0.37116 0.37602 0.38830 0.38997 0.39827 0.41156 0.41851 0.42182 0.43180 0.43668 0.44322 0.45400 0.48083 0.49331 0.50501 0.50911 0.51539 0.52254 0.54350 0.54966 0.57061 0.58243 0.59267 0.60416 0.63332 0.64452 0.67107 0.69485 0.71671 0.75881 0.78676 0.81184 0.82497 0.86213 0.86918 0.87766 0.89972 0.90706 0.91445 0.94408 0.95223 0.97036 0.97526 1.00261 1.00897 1.02020 1.03518 1.05569 1.06107 1.06993 1.07727 1.08704 1.09208 1.10178 1.10862 1.11570 1.12428 1.13675 1.15181 1.15614 1.18627 1.20911 1.21882 1.22310 1.23871 1.25666 1.26770 1.27539 1.29696 1.32223 1.33919 1.35178 1.37006 1.41103 1.50721 1.67120 1.75497 22.36706 22.49236 22.52204 22.58742 22.60846 22.62925 22.63315 22.64668 22.65451 22.67263 22.68532 22.69215 22.70125 22.89077 41.50950 41.53798 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 38 39 40 41 42 O 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 H H H H -0.447116 -0.437352 0.005075 -0.050429 -0.044852 -0.208346 -0.791719 -0.772805 -0.740740 -0.741677 -0.039912 -0.127296 -0.086369 -0.062412 -0.701802 -0.718672 0.177175 0.218658 0.203805 0.237212 0.227778 0.230951 0.214090 0.218990 0.205542 0.262482 0.220909 0.222843 0.211483 0.214834 0.212257 0.213133 0.220114 0.341851 0.216975 0.212328 0.222201 0.245774 0.240226 0.228784 0.209414 0.336613 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O C C C C C C C C C C C C C C -0.105264 -0.100739 0.182250 0.168230 0.158953 0.028866 -0.118900 -0.085790 -0.085506 -0.101453 -0.039912 0.092819 0.130606 -0.062412 -0.021499 -0.040248 0.00000 1.45570343e-01 -3.43913719e-01 -1.01637185e+00 1.87656215e+02 -4.94853511e+00 1.55923080e+02 -1.73567801e+00 1.12709155e+00 1.35218433e+02 -15.4120 -11.7350 -3.5234 -0.0009 -0.0008 0.0002 11.9996 26.8378 37.8412 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.1977 26.4389 37.6684 53.9523 65.2028 82.9414 91.0928 126.7856 161.2753 174.4315 185.3881 201.5427 204.9249 217.7498 234.7675 239.1655 245.5088 248.6091 269.6532 287.6859 292.9320 315.7732 335.9191 348.9087 355.8557 361.0746 382.6494 410.4130 435.2038 479.6297 525.2546 541.1821 563.4072 587.9920 665.2472 723.4308 750.4372 786.2196 827.5891 875.8249 889.7850 914.3012 920.9184 939.5020 960.0749 962.2876 976.2675 998.8914 1001.5137 1005.9542 1035.0612 1057.9267 1065.2670 1073.5888 1101.3201 1112.9149 1122.4519 1146.9473 1164.9981 1174.9978 1195.2339 1216.1266 1220.4080 1248.7116 1272.3303 1285.3696 1294.2666 1301.4751 1310.4928 1316.3120 1325.0289 1339.7940 1346.9604 1357.4489 1372.3498 1378.0603 1380.8046 1384.6483 1386.5615 1387.5225 1397.9933 1465.2030 1465.6760 1467.0969 1469.3512 1470.6869 1473.5045 1476.3001 1479.6283 1484.8519 1487.5380 1489.7610 1502.4808 2250.9088 2919.6171 2953.4759 2965.5739 2969.1200 2970.1578 2974.3200 2977.6445 2979.2253 2985.1163 2986.4085 2989.9704 3037.4661 3062.1646 3064.7539 3066.3795 3071.5469 3072.4369 3075.8555 3077.6529 3087.1152 3088.7372 3093.4596 3103.9182 3104.9044 3502.9773 3558.8106 3.6993 3.4445 3.5012 3.0532 3.1082 2.7829 3.8280 4.2273 2.7788 1.1014 1.7303 1.7201 1.2130 1.4037 1.0441 1.2047 1.8675 2.2395 1.4389 2.0103 2.8802 2.8442 2.6468 2.5148 2.0292 1.8750 2.4779 2.5270 3.4865 3.3043 3.6914 2.4514 4.6395 2.8390 3.2024 3.3505 2.4425 2.9489 2.1531 2.4877 2.2631 1.2069 2.0805 2.9726 1.3835 1.3242 1.5436 1.9370 1.8914 1.3585 1.7000 2.0871 2.5671 1.6003 1.8425 2.2868 1.8649 2.0815 1.9476 1.9723 1.9375 1.3993 1.4433 1.3466 1.2522 1.4396 1.4033 1.5228 1.3342 1.4358 1.4756 1.4253 1.4159 1.3288 1.1741 1.2110 1.2313 1.2045 1.2082 1.2055 1.2035 1.0512 1.0484 1.0473 1.0473 1.0451 1.0492 1.0485 1.0522 1.0504 1.0454 1.0558 1.0474 11.8060 1.0812 1.0820 1.0792 1.0801 1.0379 1.0368 1.0380 1.0496 1.0541 1.0568 1.0360 1.0873 1.0994 1.0997 1.0986 1.0986 1.0982 1.0965 1.0963 1.0993 1.0978 1.0992 1.0986 1.1010 1.0652 1.0663 0.0001 0.0014 0.0029 0.0052 0.0078 0.0113 0.0187 0.0400 0.0426 0.0197 0.0350 0.0412 0.0300 0.0392 0.0339 0.0406 0.0663 0.0816 0.0616 0.0980 0.1456 0.1671 0.1760 0.1804 0.1514 0.1440 0.2138 0.2508 0.3891 0.4479 0.6000 0.4230 0.8677 0.5783 0.8350 1.0331 0.8104 1.0740 0.8688 1.1243 1.0556 0.5944 1.0396 1.5459 0.7513 0.7225 0.8668 1.1387 1.1178 0.8100 1.0731 1.3763 1.7164 1.0867 1.3167 1.6688 1.3843 1.6133 1.5574 1.6044 1.6308 1.2193 1.2666 1.2371 1.1944 1.4014 1.3849 1.5197 1.3501 1.4657 1.5264 1.5074 1.5135 1.4427 1.3028 1.3550 1.3832 1.3607 1.3686 1.3674 1.3859 1.3296 1.3270 1.3281 1.3322 1.3318 1.3422 1.3464 1.3572 1.3646 1.3629 1.3805 1.3931 35.2426 5.4303 5.5607 5.5920 5.6099 5.3947 5.4039 5.4224 5.4889 5.5341 5.5530 5.4568 5.9104 6.0739 6.0857 6.0863 6.1068 6.1078 6.1122 6.1180 6.1727 6.1705 6.1973 6.2361 6.2537 7.7014 7.9570 0.2594 0.1137 0.0138 0.1093 0.2023 0.2456 1.2063 0.5974 0.1121 0.0115 0.6419 0.2015 0.3512 1.4397 0.5468 1.0374 14.2265 5.3124 85.9709 42.4143 9.0513 16.5869 8.6677 2.6203 6.4492 64.5347 41.8280 5.0917 13.1399 6.4455 5.6716 5.9917 0.3374 13.4449 1.8441 6.0966 2.0878 5.4232 21.9761 9.5375 5.0908 5.1974 6.8291 84.7102 0.1942 26.4328 9.2001 15.0167 16.0422 30.2167 14.6030 9.5636 5.4753 20.4264 20.7936 10.6326 6.8665 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