Gaussian 09 GINC-KIMIK2034 CBGUSER 000181416 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 268.1827999999999 0 1 AuxInfo=1/0/N:18,17,13,12,21,19,20,8,14,15,7,9,11,10,16,6,5,4,2,1,3/E:(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:41O1O1O1NNCCCC3C3C3CCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s1s4s6;s2s5s6;s8;s12;s9;s9;s3s4s5;s4;s13;s14;s15;s19s20;s7;s7;s8;s8;s12;s12;s13;s13;s5;s14;s15;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6917.inp" -scrdir="/scratch/" chk=000181416.chk nprocshared=4 mem=7GB #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 000181416 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 16 16 16 14 14 12 12 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 0 2 2 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 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 R42 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 12 12 12 13 13 13 14 14 15 15 17 17 17 18 18 18 19 19 20 20 21 10 11 16 10 16 17 11 16 30 7 9 10 11 8 22 23 12 24 25 14 15 13 26 27 18 28 29 19 31 20 32 33 34 35 36 37 38 21 39 21 40 41 1.2108 1.2102 1.2114 1.4251 1.4226 1.4916 1.4199 1.4224 1.0344 1.5535 1.5294 1.5374 1.5352 1.5326 1.1105 1.1118 1.5352 1.1081 1.1082 1.4058 1.4013 1.5353 1.1076 1.1074 1.5269 1.1078 1.1078 1.3956 1.095 1.3991 1.0912 1.1056 1.1052 1.1032 1.0961 1.096 1.096 1.3989 1.0898 1.3967 1.0898 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A75 10 10 16 11 11 16 7 7 7 9 9 10 6 6 6 8 8 22 7 7 7 12 12 24 6 6 14 1 1 4 2 2 5 8 8 8 13 13 26 12 12 12 18 18 28 9 9 19 9 9 20 3 3 4 4 4 4 33 33 34 13 13 13 36 36 37 14 14 21 15 15 21 19 19 20 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 16 17 17 16 30 30 9 10 11 10 11 11 8 22 23 22 23 23 12 24 25 24 25 25 14 15 15 4 6 6 5 6 6 13 26 27 26 27 27 18 28 29 28 29 29 19 31 31 20 32 32 4 5 5 33 34 35 34 35 35 36 37 38 37 38 38 21 39 39 21 40 40 20 41 41 125.5191 118.2535 116.1899 126.3991 117.4588 116.1396 109.4136 106.8945 108.1262 110.171 107.2326 114.9104 113.1984 108.8929 108.2713 109.8901 110.1286 106.2047 110.7138 110.3691 110.3907 109.4752 109.4108 106.3811 118.8111 121.951 119.2277 118.6023 123.3897 117.989 117.6945 124.844 117.4469 111.3347 110.0036 110.0462 109.7268 109.7161 105.8675 111.5849 109.9188 109.9168 109.6775 109.6758 105.9085 120.3845 120.268 119.3462 120.1598 121.434 118.3977 123.5133 121.0671 115.4067 110.0679 110.2479 110.4332 109.0413 108.4012 108.6028 111.6656 111.1511 111.6672 107.3655 107.3946 107.3617 120.2093 119.7248 120.0659 120.4271 119.5257 120.0469 119.5876 120.1742 120.2381 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 16 16 17 17 10 10 17 17 10 10 10 16 16 16 16 16 30 30 11 11 30 30 9 9 9 10 10 10 11 11 11 7 7 10 10 11 11 7 7 9 9 11 11 7 7 9 9 10 10 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 6 6 15 15 6 6 14 14 8 8 8 26 26 26 27 27 27 12 12 12 28 28 28 29 29 29 9 9 31 31 9 9 32 32 14 14 39 39 15 15 40 40 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 10 10 10 10 16 16 16 16 17 17 17 17 17 17 11 11 11 11 16 16 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 1 6 1 6 3 5 3 5 33 34 35 33 34 35 2 6 2 6 3 4 3 4 8 22 23 8 22 23 8 22 23 14 15 14 15 14 15 1 4 1 4 1 4 2 5 2 5 2 5 12 24 25 12 24 25 12 24 25 13 26 27 13 26 27 13 26 27 19 31 19 31 20 32 20 32 18 28 29 18 28 29 18 28 29 36 37 38 36 37 38 36 37 38 21 39 21 39 21 40 21 40 20 41 20 41 19 41 19 41 175.3261 -6.2058 -2.3569 176.1112 176.8773 -4.4147 -5.3971 173.3108 -25.3988 -145.7283 94.2536 156.7027 36.3732 -83.6449 -174.8222 6.4974 4.5819 -174.0985 -176.985 4.2726 3.604 -175.1384 178.5445 56.0042 -59.0589 -62.1716 175.2881 60.225 62.0648 -60.4755 -175.5386 -67.6307 111.2012 175.1289 -6.0392 49.4138 -131.7543 -45.4258 136.185 73.3671 -105.022 -165.3956 16.2152 45.8565 -135.5671 -72.0296 106.5467 165.1431 -16.2806 -179.8179 -58.4446 58.8753 -57.8337 63.5397 -179.1404 58.8255 -179.8011 -62.4812 179.9697 -58.172 58.0957 58.0704 179.9288 -63.8036 -58.1468 63.7115 179.9792 179.5479 -0.8748 0.6836 -179.7391 -179.5328 -0.6114 -0.7056 178.2158 179.9897 -58.1047 58.0876 57.9709 179.8765 -63.9312 -57.945 63.9606 -179.8471 -60.1008 -179.9717 60.1612 177.8545 57.9836 -61.8835 61.9404 -57.9305 -177.7977 -0.2154 179.7868 -179.7966 0.2056 0.2627 -179.9235 -178.6911 1.1227 -0.2348 179.8929 179.763 -0.1092 0.2116 -179.9162 -179.6013 0.2709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 246 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 12295 LenP2D= 39091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 7.56D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00082 0.00262 0.00268 0.00297 0.00410 0.00512 0.00560 0.00925 0.01206 0.01368 0.01416 0.01708 0.02017 0.02056 0.02105 0.02115 0.02122 0.02124 0.02157 0.02317 0.02927 0.03436 0.03487 0.03614 0.03780 0.03854 0.04076 0.04508 0.04770 0.04812 0.04825 0.05138 0.05490 0.05556 0.06818 0.07175 0.07466 0.07799 0.08140 0.08339 0.08386 0.08415 0.12075 0.12233 0.12241 0.12433 0.14726 0.15304 0.15672 0.15864 0.15951 0.15960 0.15999 0.16008 0.16018 0.16032 0.16138 0.16398 0.16868 0.18146 0.20443 0.21742 0.21889 0.21996 0.22015 0.22082 0.22618 0.22901 0.23535 0.24673 0.25245 0.25830 0.26480 0.27021 0.27456 0.28641 0.28943 0.29235 0.29846 0.30136 0.32003 0.32437 0.32555 0.32782 0.32813 0.32833 0.32849 0.32883 0.32949 0.33114 0.33243 0.33470 0.33782 0.34123 0.34137 0.34278 0.34357 0.34829 0.34844 0.34924 0.34988 0.37132 0.39787 0.40767 0.41550 0.42183 0.42668 0.43804 0.45601 0.45632 0.46186 0.48096 0.52971 0.79008 0.94845 0.99831 RFO step: Lambda=-2.92529816D-08. 1 2 0.00062111 0.00000024 0.00000016 0.00000005 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 R42 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 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 D106 D107 D108 D109 2.38066 2.37831 2.37544 2.67319 2.67261 2.80302 2.65128 2.65900 1.93756 2.95297 2.96676 2.91587 2.90639 2.91795 2.08856 2.08810 2.92080 2.09431 2.09458 2.68264 2.68046 2.92082 2.09730 2.09769 2.91729 2.09591 2.09620 2.66776 2.06931 2.67023 2.06791 2.08151 2.07658 2.08274 2.09086 2.08916 2.09096 2.67049 2.07042 2.66859 2.07055 2.07013 2.16933 2.05173 2.05978 2.23094 2.04304 2.00778 1.89676 1.91734 1.92211 1.88952 1.87452 1.96181 2.00553 1.87160 1.86892 1.91462 1.91657 1.88224 1.94990 1.91697 1.91732 1.90211 1.89874 1.87723 2.08868 2.11709 2.07484 2.08512 2.13218 2.06313 2.09492 2.16320 2.02348 1.97237 1.90793 1.90963 1.90643 1.90632 1.85764 1.97052 1.90525 1.90451 1.91272 1.91178 1.85550 2.10258 2.09564 2.08493 2.10152 2.10259 2.07881 2.15557 2.11752 2.00919 1.91233 1.88277 1.92066 1.92959 1.89244 1.92619 1.93685 1.94607 1.93775 1.88131 1.87812 1.88095 2.10223 2.08443 2.09652 2.10311 2.08405 2.09601 2.08197 2.10090 2.10031 2.97881 -0.24070 -0.08754 2.97613 3.14050 -0.04610 -0.07666 3.01992 -0.98455 -3.08613 1.09472 2.22745 0.12587 -1.97646 -2.98946 0.21021 0.09144 -2.99208 -3.12406 0.06147 0.07718 -3.02047 3.12248 0.98933 -1.02704 -1.09638 3.05365 1.03729 1.07355 -1.05960 -3.07596 -1.39102 1.67267 2.81034 -0.40915 0.68800 -2.53150 -0.59503 2.62671 1.47377 -1.58768 -2.74176 0.47998 0.60128 -2.60092 -1.46139 1.61959 2.74532 -0.45688 3.12063 -1.04968 1.01176 -1.05281 1.06007 3.12151 1.01289 3.12576 -1.09598 3.13703 -1.01909 1.00887 1.01554 -3.14057 -1.11262 -1.02651 1.10056 3.12852 3.08080 -0.05213 0.01523 -3.11770 -3.08012 0.03649 -0.01583 3.10078 3.13153 -1.01971 1.00132 1.00362 3.13556 -1.12659 -1.02164 1.11029 3.13133 -1.04143 -3.13896 1.04653 3.11402 1.01648 -1.08121 1.08469 -1.01285 -3.11054 -0.00383 3.14009 3.12915 -0.01011 0.00506 3.14157 -3.11189 0.02462 -0.00713 3.13901 3.13211 -0.00492 0.00652 -3.13962 -3.12995 0.00709 0.00002 -0.00002 -0.00004 0.00002 -0.00002 -0.00001 -0.00006 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00013 0.00010 0.00007 0.00014 0.00011 0.00101 0.00124 0.00107 0.00130 0.00101 0.00125 -0.00035 -0.00026 -0.00038 -0.00029 -0.00033 -0.00024 0.00037 0.00028 0.00036 0.00027 0.00034 0.00024 0.00005 0.00008 0.00004 -0.00001 0.00001 -0.00003 -0.00001 0.00002 -0.00002 0.00029 0.00027 0.00026 0.00029 0.00027 0.00026 0.00029 0.00027 0.00026 0.00012 0.00005 -0.00011 -0.00018 -0.00011 -0.00012 0.00012 0.00011 -0.00001 0.00001 0.00002 0.00002 0.00004 0.00005 0.00003 0.00004 0.00006 0.00005 0.00005 0.00004 0.00004 0.00004 0.00003 0.00001 0.00001 0.00000 0.00003 0.00001 0.00010 0.00008 -0.00005 -0.00005 -0.00004 -0.00004 0.00004 0.00002 0.00006 0.00004 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 -0.00002 -0.00004 0.00006 -0.00001 -0.00003 -0.00008 -0.00005 0.00001 -0.00002 0.00009 -0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00009 -0.00018 0.00009 -0.00002 -0.00001 -0.00001 -0.00008 0.00006 0.00005 0.00000 -0.00004 0.00008 -0.00005 0.00002 0.00000 -0.00005 -0.00001 0.00001 0.00005 0.00004 -0.00004 -0.00007 0.00005 0.00004 0.00001 -0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00004 -0.00004 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00009 0.00011 -0.00003 -0.00003 0.00006 -0.00001 0.00004 -0.00002 0.00001 0.00007 0.00002 0.00003 0.00000 -0.00013 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00016 -0.00004 0.00004 -0.00015 -0.00002 0.00016 0.00009 0.00027 -0.00029 -0.00037 -0.00027 -0.00039 -0.00047 -0.00037 -0.00026 -0.00010 -0.00025 -0.00009 0.00009 -0.00009 0.00009 -0.00009 0.00020 0.00030 0.00028 0.00009 0.00019 0.00017 0.00014 0.00024 0.00022 0.00068 0.00096 0.00074 0.00103 0.00069 0.00098 -0.00032 -0.00012 -0.00039 -0.00019 -0.00034 -0.00014 0.00035 0.00019 0.00035 0.00018 0.00037 0.00021 0.00025 0.00027 0.00023 0.00016 0.00018 0.00014 0.00014 0.00016 0.00012 0.00036 0.00034 0.00033 0.00038 0.00035 0.00034 0.00037 0.00035 0.00034 0.00015 0.00007 -0.00013 -0.00021 -0.00013 -0.00010 0.00015 0.00018 0.00008 0.00009 0.00011 0.00012 0.00013 0.00015 0.00012 0.00013 0.00015 0.00003 0.00003 0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00003 0.00003 0.00001 0.00011 0.00008 -0.00006 -0.00007 -0.00009 -0.00010 0.00005 0.00004 0.00008 0.00006 -0.00004 -0.00003 -0.00003 -0.00002 2.38067 2.37829 2.37541 2.67325 2.67260 2.80299 2.65120 2.65895 1.93757 2.95295 2.96686 2.91586 2.90637 2.91797 2.08857 2.08810 2.92078 2.09430 2.09461 2.68263 2.68046 2.92083 2.09731 2.09769 2.91730 2.09591 2.09620 2.66775 2.06929 2.67024 2.06789 2.08150 2.07657 2.08275 2.09087 2.08917 2.09097 2.67049 2.07043 2.66858 2.07055 2.07014 2.16932 2.05175 2.05978 2.23103 2.04286 2.00787 1.89674 1.91733 1.92210 1.88944 1.87458 1.96186 2.00553 1.87155 1.86900 1.91457 1.91659 1.88224 1.94984 1.91696 1.91733 1.90216 1.89878 1.87719 2.08861 2.11715 2.07487 2.08513 2.13217 2.06313 2.09491 2.16323 2.02346 1.97241 1.90789 1.90963 1.90642 1.90633 1.85764 1.97050 1.90526 1.90448 1.91273 1.91178 1.85553 2.10256 2.09555 2.08504 2.10150 2.10256 2.07886 2.15557 2.11756 2.00917 1.91234 1.88284 1.92068 1.92962 1.89244 1.92606 1.93684 1.94605 1.93775 1.88133 1.87812 1.88098 2.10222 2.08445 2.09651 2.10310 2.08404 2.09603 2.08199 2.10087 2.10032 2.97896 -0.24074 -0.08749 2.97598 3.14048 -0.04594 -0.07657 3.02020 -0.98484 -3.08650 1.09445 2.22706 0.12540 -1.97684 -2.98972 0.21010 0.09119 -2.99217 -3.12397 0.06138 0.07727 -3.02056 3.12268 0.98962 -1.02676 -1.09629 3.05384 1.03746 1.07369 -1.05936 -3.07574 -1.39034 1.67363 2.81108 -0.40813 0.68869 -2.53052 -0.59535 2.62658 1.47337 -1.58788 -2.74209 0.47984 0.60163 -2.60073 -1.46105 1.61977 2.74570 -0.45667 3.12088 -1.04941 1.01199 -1.05265 1.06025 3.12165 1.01303 3.12593 -1.09586 3.13739 -1.01875 1.00920 1.01592 -3.14022 -1.11227 -1.02614 1.10091 3.12885 3.08095 -0.05205 0.01509 -3.11791 -3.08025 0.03639 -0.01568 3.10096 3.13162 -1.01962 1.00144 1.00374 3.13568 -1.12644 -1.02152 1.11042 3.13148 -1.04140 -3.13893 1.04655 3.11404 1.01651 -1.08120 1.08467 -1.01286 -3.11057 -0.00379 3.14010 3.12926 -0.01003 0.00499 3.14149 -3.11198 0.02452 -0.00708 3.13905 3.13219 -0.00486 0.00649 -3.13965 -3.12998 0.00707 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000009 0.002545 0.000621 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.072306e-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 R42 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 12 12 12 13 13 13 14 14 15 15 17 17 17 18 18 18 19 19 20 20 21 10 11 16 10 16 17 11 16 30 7 9 10 11 8 22 23 12 24 25 14 15 13 26 27 18 28 29 19 31 20 32 33 34 35 36 37 38 21 39 21 40 41 1.2598 1.2585 1.257 1.4146 1.4143 1.4833 1.403 1.4071 1.0253 1.5626 1.5699 1.543 1.538 1.5441 1.1052 1.105 1.5456 1.1083 1.1084 1.4196 1.4184 1.5456 1.1098 1.11 1.5438 1.1091 1.1093 1.4117 1.095 1.413 1.0943 1.1015 1.0989 1.1021 1.1064 1.1055 1.1065 1.4132 1.0956 1.4122 1.0957 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A75 10 10 16 11 11 16 7 7 7 9 9 10 6 6 6 8 8 22 7 7 7 12 12 24 6 6 14 1 1 4 2 2 5 8 8 8 13 13 26 12 12 12 18 18 28 9 9 19 9 9 20 3 3 4 4 4 4 33 33 34 13 13 13 36 36 37 14 14 21 15 15 21 19 19 20 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 16 17 17 16 30 30 9 10 11 10 11 11 8 22 23 22 23 23 12 24 25 24 25 25 14 15 15 4 6 6 5 6 6 13 26 27 26 27 27 18 28 29 28 29 29 19 31 31 20 32 32 4 5 5 33 34 35 34 35 35 36 37 38 37 38 38 21 39 39 21 40 40 20 41 41 124.2932 117.5554 118.0169 127.8233 117.0575 115.0373 108.6762 109.8552 110.1285 108.2614 107.402 112.4035 114.9083 107.2346 107.0813 109.6994 109.8116 107.8444 111.721 109.8343 109.8543 108.9828 108.79 107.5574 119.6726 121.3005 118.8795 119.4686 122.165 118.2087 120.0302 123.9425 115.9367 113.0086 109.3162 109.4135 109.2305 109.2243 106.4348 112.9027 109.1626 109.1202 109.5906 109.5369 106.3124 120.4689 120.0715 119.4578 120.4085 120.4694 119.1068 123.5053 121.3252 115.1182 109.5684 107.8749 110.0457 110.5574 108.4291 110.3625 110.9734 111.5015 111.025 107.7914 107.6082 107.7707 120.4489 119.4292 120.1218 120.4992 119.4074 120.0928 119.2878 120.3728 120.3388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 16 16 17 17 10 10 17 17 10 10 10 16 16 16 16 16 30 30 11 11 30 30 9 9 9 10 10 10 11 11 11 7 7 10 10 11 11 7 7 9 9 11 11 7 7 9 9 10 10 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 6 6 15 15 6 6 14 14 8 8 8 26 26 26 27 27 27 12 12 12 28 28 28 29 29 29 9 9 31 31 9 9 32 32 14 14 39 39 15 15 40 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 10 10 10 10 16 16 16 16 17 17 17 17 17 17 11 11 11 11 16 16 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 1 6 1 6 3 5 3 5 33 34 35 33 34 35 2 6 2 6 3 4 3 4 8 22 23 8 22 23 8 22 23 14 15 14 15 14 15 1 4 1 4 1 4 2 5 2 5 2 5 12 24 25 12 24 25 12 24 25 13 26 27 13 26 27 13 26 27 19 31 19 31 20 32 20 32 18 28 29 18 28 29 18 28 29 36 37 38 36 37 38 36 37 38 21 39 21 39 21 40 21 40 20 41 20 41 19 41 19 170.6732 -13.7914 -5.0155 170.5199 179.9376 -2.6415 -4.3921 173.0288 -56.4107 -176.8225 62.7227 127.6235 7.2117 -113.2431 -171.2832 12.044 5.2394 -171.4334 -178.9957 3.5218 4.4223 -173.0603 178.9047 56.6842 -58.8448 -62.8182 174.9614 59.4324 61.5097 -60.7108 -176.2398 -79.6995 95.837 161.0209 -23.4427 39.4192 -145.0443 -34.0928 150.4992 84.4405 -90.9675 -157.091 27.501 34.4507 -149.0217 -83.7317 92.7959 157.2954 -26.177 178.7988 -60.1423 57.9697 -60.3215 60.7375 178.8494 58.0342 179.0931 -62.7949 179.7383 -58.3893 57.804 58.1861 -179.9415 -63.7482 -58.8148 63.0575 179.2509 176.517 -2.9866 0.8724 -178.6312 -176.4779 2.0906 -0.9069 177.6617 179.4236 -58.4253 57.3716 57.5031 179.6541 -64.5489 -58.5359 63.6152 179.4121 -59.6694 -179.8494 59.9619 178.4201 58.2402 -61.9486 62.1481 -58.0319 -178.2206 -0.2193 179.914 179.2873 -0.5794 0.2898 179.9984 -178.2981 1.4105 -0.4088 179.8522 179.457 -0.282 0.3738 -179.8871 -179.3328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.1827999999999 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3.832865 2.080473 6.295888 7.002611 4.313093 5.176960 2.062101 4.530796 8.476457 5.467912 6.170860 6.301512 4.798499 5.490726 4.243393 4.987682 6.983362 6.480106 6.598286 7.080702 0.000000 5.112092 2.349089 5.623706 4.826264 3.573282 2.777516 3.297011 4.510358 2.184536 4.213245 2.575283 5.464954 6.784269 1.095031 3.440105 4.611223 6.230517 7.887172 2.170828 3.914349 3.438864 2.729311 3.904182 4.423142 5.226888 5.853353 5.149615 6.724293 7.271396 3.934319 0.000000 2.399385 5.134871 5.224608 3.255651 4.542848 2.817553 3.595569 4.800001 2.187148 2.481942 4.138474 5.841314 7.142061 3.442040 1.094293 4.250107 3.781004 8.283890 3.914497 2.167589 3.436098 4.200977 3.165800 5.444942 4.683610 5.580908 6.227845 7.589492 7.062922 5.498390 4.354983 0.000000 2.694711 6.136465 3.626307 2.123176 4.423252 4.144225 5.227314 5.692588 4.476919 2.737319 4.879664 6.996949 7.810424 5.774603 4.027694 3.248258 1.101485 9.168521 6.527643 5.052662 6.227056 6.158750 5.143995 6.087305 5.032524 6.925987 7.724655 8.102342 7.335113 5.271111 6.391610 3.232623 0.000000 3.805630 6.007737 2.301296 2.099594 3.895072 4.630601 5.860357 6.075900 5.220484 3.378063 4.804894 7.514133 8.129056 6.340283 5.168864 2.497313 1.098878 9.600128 7.230691 6.231836 7.188815 6.738028 6.092150 6.159882 5.414037 7.688220 8.232010 8.191735 7.632841 4.492330 6.727036 4.625683 1.808550 0.000000 2.721529 5.981507 3.522120 2.129693 4.306874 4.277338 5.106188 5.066196 5.166642 2.789666 4.798754 6.337408 6.834733 6.467998 5.105291 3.166834 1.102139 8.230099 7.485318 6.348519 7.441020 6.135306 5.184133 5.351626 4.196029 6.390900 7.202645 7.049425 6.206230 5.096440 6.850479 4.353762 1.787607 1.806953 0.000000 6.578504 7.277253 9.921632 8.130557 8.380361 6.726304 5.285398 4.276820 7.766594 6.996593 7.342452 2.840269 2.197764 8.374057 8.343221 8.823301 8.825257 1.106433 9.439372 9.413290 9.926595 5.489936 5.164233 4.805170 4.451662 2.610086 3.169674 3.108253 2.547669 9.024746 8.198428 8.137145 9.139073 9.758246 8.290274 0.000000 7.434541 7.484245 10.088298 8.607826 8.589392 7.388669 6.074482 4.775561 8.619453 7.665441 7.678768 3.538242 2.203751 9.167614 9.377507 9.097658 9.327907 1.105538 10.354617 10.541684 10.998679 6.254174 6.237868 4.931128 4.926713 3.814784 3.821873 2.530760 2.528696 9.080800 8.822193 9.204421 9.826086 10.141355 8.734700 1.787153 0.000000 7.215164 6.683784 9.960864 8.426941 8.163249 6.742677 5.291227 4.285194 7.772340 7.339675 7.049302 2.843368 2.198459 8.111432 8.599758 8.864466 9.352359 1.106489 9.198827 9.632317 9.914603 5.191260 5.464078 4.471683 4.807299 3.160922 2.622165 2.547894 3.108363 8.651344 7.717810 8.604037 9.771457 10.205844 8.944402 1.785834 1.786963 0.000000 6.640562 4.814289 7.249247 6.504247 5.625931 4.755762 5.281020 6.704344 3.445442 5.939296 4.895100 7.493529 8.937386 2.171006 3.916247 6.392819 7.701336 9.885691 1.095622 3.433953 2.179772 4.701960 5.487339 6.805575 7.370057 7.642411 7.097688 9.010912 9.441873 5.944528 2.488581 5.010034 7.559935 8.154552 8.480906 10.038889 10.898772 9.635960 0.000000 4.872472 6.627681 6.933140 5.435678 6.276644 4.776067 5.472929 6.902228 3.444768 4.864263 5.862622 7.774465 9.213276 3.915091 2.172002 6.127945 5.893394 10.208118 3.433975 1.095690 2.178612 5.684118 4.993622 7.507012 6.995205 7.440777 7.916821 9.672948 9.283741 7.066060 5.009974 2.483445 5.169575 6.522984 6.626505 9.994078 11.212922 10.362316 4.344450 0.000000 6.568816 6.527447 7.808666 6.756720 6.721304 5.511386 6.138975 7.676820 3.943165 6.201591 6.168377 8.474683 9.988262 3.445353 3.446002 7.015863 7.582626 10.919142 2.182329 2.181060 1.095466 5.897100 5.933288 8.065881 8.091959 8.326275 8.295521 10.287911 10.309450 7.264386 4.342973 4.338884 7.090886 8.084733 8.408328 10.844653 11.970444 10.827885 2.516890 2.514883 0.000000 0.3531416 0.2157154 0.1739226 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= 239 241 241 241 241 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 12241 LenP2D= 38820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 7.99D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 239 239 241 241 241 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -955.133416109412 -954.777633218782 0.355782890630 -955.508042292983 -0.730409074201 -955.670713738418 -0.162671445435 -955.681447859672 -0.010734121254 -955.685020727327 -0.003572867655 -955.685196959784 -0.000176232457 -955.685223534333 -0.000026574549 -955.685228059186 -0.000004524853 -955.685470869139 -0.000242809953 -955.685471123651 -0.000000254512 -955.685471683463 -0.000000559813 -955.685472263705 -0.000000580241 -955.685472339229 -0.000000075525 -955.685472341699 -0.000000002470 -955.685472341990 -0.000000000291 -955.685472341968 0.000000000021 -955.685472341957 0.000000000011 -955.685472342 18 9.518465924649e+02 -5.659325218857e+03 2.036031245219e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.52500597e-02 1.99155390e-01 -2.94169975e-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 8 8 8 7 7 6 6 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 0.015782900 0.017618489 -0.066563418 0.018589699 0.046590756 0.052502426 -0.017934741 -0.061447062 0.015018525 -0.003300874 -0.003618527 0.001723387 -0.001217557 0.001100513 -0.014517860 0.006676019 -0.003346418 -0.000203899 0.002066062 0.008679491 -0.002272109 -0.000483791 0.001885558 -0.000312212 -0.000105535 -0.002823580 0.000201094 -0.014552660 -0.023376862 0.062108716 -0.015342880 -0.053580992 -0.036215020 0.000387281 -0.004587986 0.000787288 0.000802922 0.000092165 0.000135985 0.006792004 0.004095068 0.008719039 -0.002306329 -0.006305933 -0.008009436 0.016924841 0.059996365 -0.008431231 -0.003564911 -0.001015667 -0.002462463 0.006060391 -0.001808986 0.000229155 -0.001303848 0.006975580 0.005851069 -0.006093837 -0.000875751 -0.007616151 -0.008903420 0.006868850 -0.000768135 -0.000908844 -0.003968068 -0.000288005 -0.000920301 -0.003498804 0.002893048 0.000529174 0.001105392 0.001072100 0.000582657 0.000594586 -0.001321707 -0.000222849 -0.000723508 -0.001547866 -0.000143482 0.000283739 0.001844491 -0.000911771 0.000371972 0.001011175 -0.000903302 -0.000236648 -0.001050874 0.000461992 0.002369434 -0.007930138 -0.000542963 -0.000833783 -0.000357134 0.000810978 -0.001136797 -0.000430530 0.001959378 0.002081117 0.005152968 0.002704548 0.003193554 0.002817855 0.000502861 -0.000120181 0.000287401 -0.000881936 0.002163191 -0.006303478 0.006128995 -0.002870613 0.000591476 -0.000556548 0.004971536 0.004535865 -0.000408758 0.002808890 0.002704218 -0.002499054 -0.000422907 -0.003074394 -0.003752508 0.002752825 -0.000511222 0.066563418 0.015350603 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -955.700655577864 -955.700694449494 -0.000038871630 -955.700694376784 0.000000072710 -955.700694580395 -0.000000203611 -955.700694646497 -0.000000066102 -955.700694650616 -0.000000004120 -955.700694650900 -0.000000000284 -955.700694650921 -0.000000000020 -955.700694650921 0.000000000000 -955.700694651 9 9.510273909265e+02 -5.626069160701e+03 2.019843381300e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 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 V V V V V V V V V V V V V V V V V V V V V V V V -18.776484 -18.776463 -18.775033 -14.081173 -14.073397 -10.070366 -10.042725 -10.038666 -9.964362 -9.942766 -9.941342 -9.917574 -9.917176 -9.917088 -9.916768 -9.915226 -9.904797 -9.890672 -9.887256 -9.887013 -9.877871 -1.015238 -0.988620 -0.985810 -0.900652 -0.869708 -0.798537 -0.759825 -0.718656 -0.686639 -0.683266 -0.679033 -0.663517 -0.629481 -0.612780 -0.587750 -0.563735 -0.556958 -0.540496 -0.521895 -0.513263 -0.501834 -0.481903 -0.454713 -0.441986 -0.427782 -0.422690 -0.413730 -0.408903 -0.406198 -0.399340 -0.395315 -0.392917 -0.389308 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57.400674 57.390817 57.397616 57.384050 57.386174 57.394214 57.383004 80.073884 80.074386 105.845526 105.840918 105.839324 9.510273909265D+02 PT18691.200S 2017-09-19T14:33:49.000+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 O O O N N C C 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 -0.185841 -0.193605 -0.198116 -0.210381 -0.404346 -0.014293 -0.474746 -0.362616 0.422454 0.124333 0.141576 -0.366979 -0.363670 -0.376912 -0.382392 0.187550 -0.600116 -0.709952 -0.264181 -0.251210 -0.241760 0.244438 0.250594 0.209012 0.212501 0.199201 0.197190 0.199683 0.199067 0.356925 0.281238 0.252955 0.262036 0.262231 0.248856 0.214999 0.219699 0.214780 0.233061 0.231475 0.235262 0.00000 -10.07037 -10.04273 -10.03867 -9.96436 -9.94277 -9.94134 -9.91757 -9.91718 -9.91709 -9.91677 -9.91523 -9.90480 -9.89067 -9.88726 -9.88701 -9.87787 -1.01524 -0.98862 -0.98581 -0.90065 -0.86971 -0.79854 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77648 -18.77646 -18.77503 -14.08117 -14.07340 -10.07037 -10.04273 -10.03867 -9.96436 -9.94277 -9.94134 -9.91757 -9.91718 -9.91709 -9.91677 -9.91523 -9.90480 -9.89067 -9.88726 -9.88701 -9.87787 -1.01524 -0.98862 -0.98581 -0.90065 -0.86971 -0.79854 -0.75982 -0.71866 -0.68664 -0.68327 -0.67903 -0.66352 -0.62948 -0.61278 -0.58775 -0.56374 -0.55696 -0.54050 -0.52190 -0.51326 -0.50183 -0.48190 -0.45471 -0.44199 -0.42778 -0.42269 -0.41373 -0.40890 -0.40620 -0.39934 -0.39531 -0.39292 -0.38931 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13252 0.85911 0.97334 0.87708 1.03602 1.28339 1.05486 0.35529 0.42437 0.22296 1.13253 0.85912 0.97348 0.87338 1.03753 1.18280 1.15383 0.35372 0.37054 0.28770 1.13254 0.85916 0.97680 0.85392 1.03567 1.05461 1.28548 0.34631 0.26658 0.42271 1.15923 0.83095 0.82748 0.71241 1.11001 1.00523 0.96605 0.35499 0.12637 0.09088 1.15917 0.83103 0.83124 0.72505 1.12159 1.01006 0.99578 0.37816 0.11439 0.20396 1.17430 0.81369 0.71737 0.67086 0.89531 0.86866 0.84758 0.03043 0.03847 -0.04895 1.17430 0.81409 0.72320 0.67872 0.82767 0.88124 0.94712 0.02355 0.15230 0.20655 1.17427 0.81419 0.72177 0.63752 0.85347 0.88624 0.92509 0.03962 0.15267 0.16690 1.17442 0.81380 0.75024 0.42819 0.83169 0.82293 0.91171 -0.03826 0.04763 -0.14564 1.17454 0.81383 0.78554 0.32867 0.74587 0.85104 0.87631 0.14801 0.07943 0.05868 1.17455 0.81390 0.78928 0.29594 0.74140 0.81242 0.91840 0.12528 0.08111 0.12198 1.17431 0.81423 0.72420 0.62162 0.85698 0.88004 0.91459 0.03340 0.14252 0.19796 1.17431 0.81428 0.72423 0.60917 0.85241 0.88299 0.91462 0.05271 0.14460 0.19215 1.17437 0.81399 0.75112 0.56370 0.86617 0.83212 0.92182 0.14008 0.11535 0.20711 1.17437 0.81398 0.75077 0.57262 0.85745 0.85255 0.90891 0.10086 0.17667 0.17323 1.17445 0.81441 0.79492 0.13475 0.79932 0.85183 0.85205 0.13301 0.07750 0.18472 1.17424 0.81435 0.73638 0.70240 0.96685 0.86353 0.86199 0.21053 0.14865 0.11502 1.17426 0.81436 0.72494 0.68473 0.88787 0.89729 0.91423 0.17596 0.19488 0.22884 1.17441 0.81410 0.75455 0.53849 0.85275 0.84340 0.90838 0.09086 0.18000 0.08256 1.17441 0.81410 0.75459 0.53595 0.85700 0.83180 0.91587 0.13139 0.09934 0.12331 1.17442 0.81414 0.75577 0.54201 0.86839 0.84200 0.89187 0.17375 0.17073 0.00693 0.51114 0.25391 0.50984 0.25380 0.51345 0.27592 0.51376 0.27729 0.51323 0.29249 0.51325 0.29308 0.51412 0.28761 0.51411 0.28897 0.48038 0.15474 0.51248 0.20885 0.51479 0.22401 0.50864 0.24093 0.50422 0.22609 0.50796 0.23587 0.51089 0.27805 0.51131 0.27274 0.51087 0.27805 0.51554 0.25390 0.51556 0.25473 0.51542 0.25143 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 O O O N N C C 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 -0.218940 -0.224619 -0.233771 -0.183597 -0.370436 -0.007729 -0.428760 -0.371745 0.403302 0.138078 0.125738 -0.359845 -0.361467 -0.385828 -0.381409 0.183030 -0.593931 -0.697368 -0.239506 -0.237756 -0.240015 0.234957 0.236354 0.210629 0.208947 0.194277 0.193679 0.198268 0.196921 0.364880 0.278671 0.261198 0.250427 0.269696 0.256170 0.211052 0.215952 0.211079 0.230556 0.229708 0.233151 0.00000 -3.27612539e-01 2.70682697e-01 -3.44486377e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8327 0.6880 -0.8756 1.3905 -121.1148 -126.1370 -127.7159 -8.9824 3.8718 4.0248 3.8745 -1.1478 -2.7267 -8.9824 3.8718 4.0248 -55.1118 31.9556 6.6115 -14.2202 33.5960 -15.0241 -40.4036 -8.0662 -19.5058 -13.9748 -5455.2047 -2849.0140 -1210.6085 -240.8672 93.3256 -234.9504 207.9737 21.6068 -21.5173 -1317.6556 -1067.8838 -611.2911 27.1085 52.3928 -37.1075 0 -955.7006947 6.652E-9 1.298E-5 2.8805888,-0.8533528,-2.0272359,-6.6781595,2.8785847,2.9923121 C01 [X(C16H20N2O3)] -0.3276125 0.2706827 -0.3444864 @ -0.000003692 0.000007932 -0.000017749 -0.000022116 -0.000002060 -0.000010932 0.000008249 0.000037554 -0.000011983 -0.000021550 -0.000013083 0.000006926 -0.000001336 0.000034974 -0.000054741 -0.000000434 -0.000009099 0.000037661 -0.000005036 -0.000004470 -0.000009238 0.000009297 0.000004116 0.000008795 0.000000432 0.000027668 -0.000021302 0.000000238 0.000021872 0.000009318 0.000021444 -0.000047394 0.000031529 -0.000005134 0.000000357 0.000002997 0.000006524 -0.000008647 0.000000206 -0.000006693 0.000010706 0.000009631 -0.000001342 -0.000008302 -0.000014191 0.000005821 -0.000026552 0.000021453 -0.000030447 0.000019416 0.000018994 0.000002547 -0.000003350 -0.000001231 0.000002448 -0.000000397 -0.000004475 -0.000002795 0.000004150 0.000004733 0.000008761 -0.000005142 -0.000000222 0.000002661 -0.000001634 0.000002007 0.000004432 0.000003883 -0.000001561 -0.000003915 -0.000001792 -0.000005734 -0.000000864 -0.000011464 -0.000002815 -0.000001947 -0.000003952 -0.000005355 0.000002967 -0.000001947 -0.000000388 -0.000000385 -0.000002150 -0.000000309 -0.000002988 -0.000002707 -0.000004141 0.000009148 0.000016715 0.000013174 0.000005971 -0.000007879 -0.000008767 0.000006096 -0.000008603 0.000013532 0.000001142 0.000002476 0.000006640 0.000011510 -0.000006950 -0.000005626 -0.000002885 -0.000015566 0.000003177 -0.000001344 -0.000004046 -0.000007369 0.000001357 -0.000009642 -0.000001948 -0.000000361 -0.000000964 -0.000000834 0.000000030 0.000005958 -0.000001036 0.000002171 0.000002987 -0.000000266 0.000002018 0.000007027 0.000001439 268.1827999999999 AuxInfo=1/0/N:18,17,13,12,21,19,20,8,14,15,7,9,11,10,16,6,5,4,2,1,3/E:(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:41O1O1O1NNCCCC3C3C3CCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s1s4s6;s2s5s6;s8;s12;s9;s9;s3s4s5;s4;s13;s14;s15;s19s20;s7;s7;s8;s8;s12;s12;s13;s13;s5;s14;s15;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000181416 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H20N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.1827999999999 0 1 AuxInfo=1/0/N:18,17,13,12,21,19,20,8,14,15,7,9,11,10,16,6,5,4,2,1,3/E:(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:41O1O1O1NNCCCC3C3C3CCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s1s4s6;s2s5s6;s8;s12;s9;s9;s3s4s5;s4;s13;s14;s15;s19s20;s7;s7;s8;s8;s12;s12;s13;s13;s5;s14;s15;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1045.inp" -scrdir="/scratch/" chk=000181416-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 000181416 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 16 16 16 14 14 12 12 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 0 0 0 2 2 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 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| 0.000215 0.000043 0.084953 0.026955 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.129622e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1699.4977137670 250 584 250 77 77 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 41 41 41 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 0 268.1827999999999 AuxInfo=1/0/N:18,17,13,12,21,19,20,8,14,15,7,9,11,10,16,6,5,4,2,1,3/E:(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:41O1O1O1NNCCCC3C3C3CCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s1s4s6;s2s5s6;s8;s12;s9;s9;s3s4s5;s4;s13;s14;s15;s19s20;s7;s7;s8;s8;s12;s12;s13;s13;s5;s14;s15;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.783946 0.000000 4.661851 4.625839 0.000000 2.311172 4.119144 2.354371 0.000000 4.058704 2.306444 2.323601 2.381082 0.000000 2.457159 2.472033 4.213521 2.538787 2.494269 0.000000 2.869367 2.904524 5.594991 3.797922 3.761850 1.562645 0.000000 3.314982 3.324413 5.831444 4.174398 4.129386 2.618896 1.544115 0.000000 3.220607 3.215319 4.834814 3.339006 3.300152 1.569944 2.545141 3.964018 0.000000 1.259789 3.724963 3.654392 1.414591 2.811129 1.543013 2.541779 3.114816 2.522651 0.000000 3.713732 1.258546 3.645942 2.873889 1.402996 1.537997 2.541929 3.104378 2.504881 2.560326 0.000000 4.435657 4.490611 7.371474 5.658922 5.634705 3.979474 2.557292 1.545620 5.097933 4.509209 4.521353 0.000000 5.404924 5.432563 8.004703 6.475625 6.444491 5.195915 3.945667 2.577881 6.477688 5.512316 5.513721 1.545632 0.000000 4.611096 3.095752 5.546293 4.500786 3.767782 2.585837 3.278701 4.690814 1.419593 3.831892 2.888932 5.681586 7.087840 0.000000 3.131330 4.609598 5.313003 3.615445 4.306279 2.605865 3.450504 4.848663 1.418440 2.853680 3.767470 5.889377 7.282987 2.443817 0.000000 3.621192 3.633430 1.257030 1.414285 1.407081 2.962514 4.342718 4.665990 3.709381 2.501139 2.523779 6.211099 6.959726 4.516996 4.304408 0.000000 2.731280 5.592397 2.818509 1.483293 3.739617 3.887836 4.994357 5.241373 4.540525 2.478417 4.353734 6.625314 7.307329 5.787433 4.433809 2.484184 0.000000 6.666323 6.730845 9.539825 7.943572 7.928850 6.525417 5.131960 3.956994 7.670255 6.898291 6.917357 2.574757 1.543767 8.194051 8.412776 8.476181 8.737926 0.000000 5.607572 4.427888 6.532423 5.573049 4.993024 3.890754 4.515053 5.995029 2.457761 4.962443 4.264375 6.866967 8.330659 1.411716 2.820671 5.617116 6.718577 9.339987 0.000000 4.474569 5.590015 6.336164 4.888179 5.410275 3.904636 4.641858 6.120025 2.457153 4.255197 4.901356 7.040531 8.498071 2.819452 1.413024 5.448302 5.598262 9.533190 2.437973 0.000000 5.560915 5.524812 6.887262 5.741095 5.704717 4.416036 5.087956 6.617819 2.847705 5.140736 5.109381 7.479804 8.975767 2.451930 2.452810 6.022255 6.644349 9.964831 1.413162 1.412158 0.000000 3.914747 2.662756 6.201715 4.641441 4.127979 2.164897 1.105219 2.180900 2.706899 3.478633 2.749815 2.803293 4.241558 2.935148 3.788133 4.967086 5.936814 5.265970 4.112125 4.757918 4.900817 0.000000 2.602138 3.952832 6.193513 4.133670 4.592442 2.162680 1.104977 2.182162 2.722858 2.734415 3.476242 2.786614 4.233721 3.617404 3.189304 4.947997 5.117997 5.245396 4.636184 4.312165 4.934697 1.786321 0.000000 4.019242 2.732010 5.541107 4.300228 3.713537 2.876092 2.184905 1.108261 4.292510 3.518579 2.766544 2.175219 2.802098 4.825401 5.377856 4.457644 5.476949 4.243313 6.200489 6.639416 6.998223 2.523000 3.098433 0.000000 2.737728 3.988061 5.500094 3.715998 4.197720 2.859710 2.185270 1.108403 4.294902 2.760152 3.470694 2.172814 2.804105 5.264415 4.967353 4.405648 4.546081 4.237332 6.558272 6.323890 7.020349 3.097910 2.538494 1.788272 0.000000 4.258613 5.231718 7.830265 5.882741 6.217416 4.247851 2.784051 2.180718 5.186689 4.613742 5.104235 1.109842 2.179618 5.883977 5.736167 6.643453 6.710479 2.798057 6.947907 6.824582 7.375467 3.137333 2.554179 3.091620 2.520696 0.000000 5.172400 4.357914 7.863967 6.269395 5.906920 4.258753 2.780973 2.182131 5.182228 5.102764 4.658902 1.110048 2.179691 5.493419 6.090084 6.682058 7.373141 2.806173 6.608448 7.112036 7.349508 2.569118 3.103480 2.529774 3.091003 1.777939 0.000000 5.863450 5.089937 7.794802 6.556919 6.184961 5.329098 4.237131 2.807146 6.682087 5.749700 5.329412 2.178190 1.109105 7.175429 7.643997 6.820862 7.477981 2.182090 8.477295 8.877596 9.257554 4.426075 4.770760 2.574493 3.137519 3.093233 2.529177 0.000000 5.068127 5.846343 7.747448 6.176823 6.470126 5.312264 4.233864 2.798253 6.679355 5.311054 5.712643 2.177757 1.109263 7.473145 7.359902 6.770463 6.814183 2.181514 8.740101 8.644880 9.274312 4.774685 4.430371 3.118077 2.567012 2.534967 3.093097 1.775301 0.000000 5.074956 2.507125 2.499913 3.290086 1.025312 3.421465 4.582174 4.846223 4.114200 3.832865 2.080473 6.295888 7.002611 4.313093 5.176959 2.062101 4.530795 8.476458 5.467912 6.170859 6.301511 4.798499 5.490726 4.243393 4.987682 6.983363 6.480106 6.598286 7.080702 0.000000 5.112092 2.349089 5.623705 4.826264 3.573281 2.777517 3.297011 4.510358 2.184536 4.213244 2.575282 5.464954 6.784269 1.095030 3.440104 4.611222 6.230515 7.887173 2.170828 3.914348 3.438864 2.729311 3.904182 4.423142 5.226888 5.853353 5.149614 6.724294 7.271397 3.934318 0.000000 2.399384 5.134871 5.224608 3.255651 4.542848 2.817553 3.595569 4.800000 2.187148 2.481941 4.138474 5.841314 7.142061 3.442040 1.094293 4.250108 3.781004 8.283890 3.914498 2.167589 3.436098 4.200977 3.165800 5.444942 4.683610 5.580907 6.227845 7.589493 7.062921 5.498390 4.354983 0.000000 2.694710 6.136465 3.626307 2.123176 4.423252 4.144224 5.227314 5.692588 4.476918 2.737318 4.879664 6.996949 7.810424 5.774603 4.027693 3.248258 1.101485 9.168521 6.527644 5.052662 6.227056 6.158750 5.143994 6.087304 5.032524 6.925987 7.724655 8.102342 7.335112 5.271111 6.391610 3.232623 0.000000 3.805630 6.007737 2.301296 2.099593 3.895072 4.630600 5.860357 6.075900 5.220484 3.378063 4.804894 7.514133 8.129055 6.340283 5.168864 2.497313 1.098878 9.600128 7.230691 6.231835 7.188815 6.738028 6.092149 6.159881 5.414037 7.688220 8.232010 8.191736 7.632841 4.492331 6.727035 4.625683 1.808550 0.000000 2.721529 5.981507 3.522120 2.129693 4.306874 4.277337 5.106187 5.066195 5.166642 2.789666 4.798754 6.337407 6.834732 6.467997 5.105291 3.166834 1.102140 8.230099 7.485318 6.348518 7.441020 6.135305 5.184132 5.351625 4.196028 6.390899 7.202645 7.049425 6.206229 5.096440 6.850479 4.353762 1.787607 1.806954 0.000000 6.578504 7.277253 9.921633 8.130557 8.380361 6.726303 5.285399 4.276820 7.766594 6.996593 7.342452 2.840269 2.197764 8.374057 8.343221 8.823301 8.825256 1.106433 9.439372 9.413291 9.926595 5.489936 5.164233 4.805171 4.451662 2.610085 3.169675 3.108252 2.547669 9.024746 8.198428 8.137145 9.139073 9.758246 8.290273 0.000000 7.434541 7.484244 10.088298 8.607826 8.589391 7.388668 6.074482 4.775561 8.619453 7.665441 7.678767 3.538242 2.203751 9.167613 9.377507 9.097658 9.327907 1.105538 10.354617 10.541684 10.998679 6.254174 6.237868 4.931128 4.926712 3.814784 3.821873 2.530759 2.528696 9.080800 8.822193 9.204420 9.826086 10.141354 8.734699 1.787153 0.000000 7.215165 6.683784 9.960864 8.426942 8.163249 6.742677 5.291228 4.285194 7.772341 7.339675 7.049302 2.843368 2.198460 8.111432 8.599758 8.864467 9.352358 1.106489 9.198828 9.632318 9.914603 5.191261 5.464079 4.471684 4.807299 3.160922 2.622166 2.547894 3.108363 8.651344 7.717810 8.604036 9.771457 10.205844 8.944401 1.785834 1.786962 0.000000 6.640562 4.814288 7.249246 6.504247 5.625930 4.755762 5.281019 6.704343 3.445441 5.939296 4.895099 7.493529 8.937385 2.171005 3.916247 6.392818 7.701334 9.885690 1.095621 3.433954 2.179771 4.701959 5.487338 6.805575 7.370056 7.642411 7.097688 9.010912 9.441872 5.944527 2.488580 5.010034 7.559935 8.154551 8.480905 10.038889 10.898772 9.635960 0.000000 4.872472 6.627681 6.933139 5.435679 6.276643 4.776067 5.472929 6.902228 3.444767 4.864263 5.862622 7.774466 9.213276 3.915091 2.172002 6.127945 5.893394 10.208118 3.433975 1.095689 2.178612 5.684118 4.993623 7.507012 6.995205 7.440778 7.916821 9.672948 9.283741 7.066060 5.009974 2.483445 5.169576 6.522984 6.626505 9.994078 11.212921 10.362316 4.344449 0.000000 6.568816 6.527447 7.808665 6.756721 6.721304 5.511387 6.138974 7.676820 3.943165 6.201590 6.168377 8.474684 9.988262 3.445353 3.446003 7.015863 7.582625 10.919142 2.182329 2.181061 1.095466 5.897100 5.933288 8.065881 8.091959 8.326275 8.295520 10.287911 10.309450 7.264386 4.342973 4.338885 7.090887 8.084733 8.408328 10.844652 11.970443 10.827885 2.516889 2.514883 0.000000 C16H20N2O3 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 0 268.1827999999999 AuxInfo=1/0/N:18,17,13,12,21,19,20,8,14,15,7,9,11,10,16,6,5,4,2,1,3/E:(6,7)(9,10)/CRV:5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3,19.1,20.1,21.1/rA:41O1O1O1NNCCCC3C3C3CCC3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s1s4s6;s2s5s6;s8;s12;s9;s9;s3s4s5;s4;s13;s14;s15;s19s20;s7;s7;s8;s8;s12;s12;s13;s13;s5;s14;s15;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3531416 0.2157154 0.1739226 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= 13861 NPrTT= 70626 LenC2= 12241 LenP2D= 38820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 7.99D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 241 241 242 242 242 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -955.140578707075 -954.614076276478 0.526502430597 -955.385384040832 -0.771307764354 -955.693092543140 -0.307708502308 -955.697686140106 -0.004593596966 -955.700329885709 -0.002643745604 -955.700540564951 -0.000210679242 -955.700636392990 -0.000095828038 -955.700650031374 -0.000013638384 -955.700663616601 -0.000013585227 -955.700661396802 0.000002219799 -955.700664563444 -0.000003166642 -955.700664516447 0.000000046997 -955.700664593564 -0.000000077117 -955.700664601246 -0.000000007682 -955.700664601444 -0.000000000198 -955.700664601525 -0.000000000082 -955.700664601519 0.000000000006 -955.700664602 18 9.510275595934e+02 -5.626069415433e+03 2.019843477471e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327048. IVT= 209548 IEndB= 209548 NGot= 939524096 MDV= 447103549 LenX= 447103549 LenY= 447040608 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= 31375 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500129590. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 3.30D+02 7.69D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 1.42D+02 1.96D+00. 123 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 6.28D-01 9.60D-02. 123 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 4.31D-04 2.01D-03. 81 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 7.55D-08 1.76D-05. 9 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 4.62D-12 2.08D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 1.41D-15 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 585 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.511 -10.048 197.108 -6.476 -5.393 178.129 305.112 1.150 351.953 -12.577 -17.750 385.769 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4062.800S 2017-09-19T14:50:54.000+02:00 -18.77649 -18.77646 -18.77503 -14.08117 -14.07339 -10.07037 -10.04272 -10.03866 -9.96435 -9.94277 -9.94134 -9.91757 -9.91718 -9.91709 -9.91677 -9.91523 -9.90479 -9.89067 -9.88725 -9.88701 -9.87787 -1.01524 -0.98862 -0.98581 -0.90065 -0.86971 -0.79854 -0.75983 -0.71865 -0.68664 -0.68326 -0.67903 -0.66352 -0.62948 -0.61278 -0.58775 -0.56373 -0.55696 -0.54049 -0.52189 -0.51326 -0.50183 -0.48191 -0.45472 -0.44199 -0.42778 -0.42269 -0.41373 -0.40890 -0.40620 -0.39934 -0.39531 -0.39292 -0.38931 -0.38363 -0.36951 -0.36707 -0.36436 -0.35530 -0.34953 -0.33719 -0.33159 -0.32562 -0.31981 -0.31254 -0.30850 -0.29145 -0.28417 -0.27800 -0.27472 -0.26773 -0.26546 -0.25796 -0.25227 -0.23737 -0.23215 -0.22658 -0.10211 -0.06526 -0.05158 -0.04640 -0.01044 0.04550 0.06707 0.07346 0.07948 0.08646 0.09097 0.09300 0.10562 0.11140 0.11867 0.12306 0.12854 0.13326 0.13587 0.14060 0.14662 0.15419 0.15496 0.15793 0.16380 0.16429 0.17386 0.17555 0.17958 0.18126 0.18303 0.18629 0.19002 0.20177 0.20819 0.21197 0.21993 0.22838 0.23107 0.24346 0.24517 0.24676 0.25241 0.25292 0.26176 0.27055 0.27662 0.27811 0.28156 0.28565 0.29864 0.30244 0.30667 0.31532 0.31996 0.32959 0.33585 0.34023 0.34087 0.35185 0.35526 0.36011 0.37343 0.37835 0.38210 0.38839 0.39358 0.39733 0.40498 0.40892 0.42175 0.42988 0.43100 0.43787 0.44369 0.45915 0.46004 0.48066 0.48748 0.49071 0.49484 0.50209 0.51565 0.52167 0.52882 0.53559 0.54094 0.55350 0.58110 0.59386 0.59702 0.60397 0.61664 0.64933 0.65216 0.66719 0.67548 0.69594 0.70993 0.71404 0.71491 0.75425 0.76135 0.80088 0.80544 0.80766 0.83327 0.84330 0.86139 0.86889 0.87238 0.88997 0.90246 0.91130 0.91477 0.92361 0.94285 0.97318 0.97607 0.99029 0.99313 1.00166 1.02236 1.02967 1.04165 1.06159 1.07136 1.08465 1.08685 1.09620 1.09693 1.13032 1.15031 1.15788 1.17010 1.17618 1.18917 1.20715 1.22556 1.24686 1.29787 1.30852 1.32187 1.38464 1.41353 1.42400 1.45477 1.51443 1.55075 1.63414 1.74002 1.78979 22.30421 22.34590 22.47356 22.49060 22.52274 22.54444 22.55291 22.57680 22.59751 22.63126 22.65688 22.67971 22.68361 22.69746 22.71077 22.77283 31.44759 31.48889 41.50988 41.55294 41.57892 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 O O O N N C C 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 -0.219002 -0.224645 -0.233759 -0.183656 -0.370488 -0.007429 -0.428662 -0.371807 0.403384 0.138168 0.125783 -0.359832 -0.361425 -0.385946 -0.381438 0.182924 -0.593937 -0.697436 -0.239481 -0.237831 -0.240003 0.234955 0.236304 0.210617 0.208950 0.194273 0.193677 0.198261 0.196908 0.364876 0.278707 0.261155 0.250417 0.269704 0.256157 0.211068 0.215967 0.211097 0.230554 0.229731 0.233141 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 17 18 19 20 21 O O O N N C C C C C C C C C C C C C C C C -0.219002 -0.224645 -0.233759 -0.183656 -0.005611 -0.007429 0.042597 0.047760 0.403384 0.138168 0.125783 0.028118 0.033745 -0.107240 -0.120283 0.182924 0.182341 -0.059304 -0.008927 -0.008100 -0.006862 0.00000 3.00424418e-01 -3.07083731e-01 -3.38626134e-01 1.97510804e+02 -1.00477889e+01 1.97107799e+02 -6.47576833e+00 -5.39329589e+00 1.78129259e+02 -6.6980 -3.2183 -0.0005 -0.0004 -0.0001 5.7286 17.8156 32.7179 37.4905 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3978 32.6989 37.3737 45.0792 55.8996 77.1855 99.2441 112.3203 120.9704 135.4901 155.8148 162.1353 169.3654 216.7221 227.2539 238.1347 258.1444 278.3164 309.7077 329.7033 338.6376 373.6976 382.2791 403.2843 422.0511 439.7448 476.2428 531.8305 542.5556 605.6694 614.8357 658.3678 675.4886 697.7496 704.2793 709.2822 715.5258 725.9997 745.1994 765.2465 773.4300 817.4258 857.0600 861.4263 896.3302 911.6587 931.5569 938.2501 985.9457 989.6300 993.8407 1001.2050 1017.8107 1032.6197 1034.6002 1061.2100 1077.8776 1094.1395 1111.5764 1120.1915 1129.4325 1144.7105 1162.1507 1176.3748 1181.4324 1209.9873 1214.8567 1236.7528 1248.7622 1275.5174 1291.8451 1304.3011 1306.7036 1319.4671 1332.1605 1349.5627 1357.2916 1359.3365 1376.2281 1378.9291 1392.1178 1432.5179 1435.9455 1443.1904 1463.1889 1467.5894 1472.6674 1478.2012 1478.8668 1481.7294 1482.6226 1487.7383 1583.7133 1589.7483 1605.7212 1638.8785 1657.5186 2956.0720 2966.0125 2972.4162 2975.3724 2995.4912 3013.5872 3018.1192 3018.7314 3038.8781 3068.8400 3071.3946 3079.4270 3111.1230 3128.3781 3136.9922 3148.8460 3149.7345 3157.8616 3168.9024 3519.1465 3.8671 5.7963 4.4553 4.7137 1.5382 3.7036 1.0747 2.9409 4.1027 1.9134 6.3719 10.1928 5.0810 5.4920 4.2950 1.1108 3.4108 3.2689 3.9029 3.7489 3.6743 7.5714 8.8266 2.8673 3.8436 7.4255 5.0478 4.4264 5.8404 6.5602 6.3435 3.0212 2.8690 7.1820 2.0143 5.7414 6.1524 1.1074 1.2700 1.7949 1.8393 1.4618 1.3986 2.4879 1.9819 3.0311 1.4713 1.8307 1.4545 4.8766 1.5797 1.3315 3.5845 2.6729 2.6386 2.7933 2.4655 1.6927 2.8691 3.3528 1.3188 3.5152 2.6798 1.1938 2.5272 1.1351 1.4952 3.0135 1.3154 1.2434 1.0766 1.5829 1.1789 2.5764 1.4091 1.4967 1.6389 4.1637 5.6926 1.9098 1.2171 1.3413 2.0377 1.0923 1.0702 1.0767 1.0499 1.0669 1.0484 1.1137 1.9558 1.0822 10.0484 6.1058 5.7724 6.3539 7.8811 1.0586 1.0590 1.0363 1.0583 1.0984 1.0590 1.1019 1.0334 1.1041 1.1008 1.0993 1.1041 1.1023 1.0849 1.0883 1.1024 1.0927 1.0952 1.1011 1.0768 0.0007 0.0037 0.0037 0.0056 0.0028 0.0130 0.0062 0.0219 0.0354 0.0207 0.0911 0.1579 0.0859 0.1520 0.1307 0.0371 0.1339 0.1492 0.2206 0.2401 0.2483 0.6230 0.7600 0.2748 0.4034 0.8460 0.6745 0.7377 1.0129 1.4179 1.4129 0.7715 0.7713 2.0601 0.5887 1.7018 1.8559 0.3439 0.4155 0.6193 0.6482 0.5755 0.6053 1.0877 0.9382 1.4843 0.7523 0.9495 0.8330 2.8139 0.9193 0.7864 2.1878 1.6793 1.6641 1.8534 1.6877 1.1939 2.0887 2.4788 0.9911 2.7139 2.1325 0.9734 2.0783 0.9791 1.3001 2.7157 1.2085 1.1919 1.0586 1.5866 1.1860 2.6428 1.4733 1.6061 1.7789 4.5330 6.3525 2.1395 1.3898 1.6217 2.4755 1.3404 1.3499 1.3664 1.3416 1.3736 1.3509 1.4407 2.5330 1.4113 14.8492 9.0918 8.7689 10.0551 12.7571 5.4501 5.4891 5.3945 5.5202 5.8069 5.6666 5.9138 5.5483 6.0073 6.1079 6.1098 6.1687 6.2864 6.2558 6.3100 6.4398 6.3872 6.4348 6.5149 7.8571 0.1092 0.4949 0.0213 0.4016 0.0091 0.9499 0.0555 0.3031 0.5037 0.0521 1.4665 12.2856 2.9344 0.1768 0.7569 0.0072 1.7638 2.8937 1.4353 1.9808 7.5458 20.5594 21.2694 0.1268 0.4001 10.0503 2.9745 31.7001 14.4338 5.5133 0.2754 18.8223 9.0334 1.2017 44.1247 7.4108 1.1989 8.8732 1.4857 50.6895 96.5320 0.9845 1.8230 3.6451 7.0958 11.2852 1.2750 4.6810 0.7753 1.4110 7.0329 0.5132 1.5756 17.7263 22.0865 18.9276 0.3789 15.2201 4.5056 21.1400 0.4722 1.2048 0.8955 7.8558 29.9573 7.6290 2.7423 13.6990 5.3037 2.6779 4.0121 76.8681 3.6137 212.3100 26.0779 6.0401 12.3459 155.8301 0.2139 11.6018 11.9972 111.8468 4.5918 37.4005 0.4062 1.0404 15.9195 3.7349 11.4125 21.6002 30.8889 18.7122 264.2098 39.2938 14.0738 339.2431 244.9359 3.7841 26.8189 43.2450 58.6490 0.1155 21.1053 4.7623 18.8943 36.4667 72.8758 52.8159 21.9336 14.0037 0.0614 8.9372 0.4524 7.1004 14.6781 24.7878 67.4136 8 8 8 7 7 6 6 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 0.01 -0.04 -0.02 0.05 -0.02 -0.01 -0.05 0.03 -0.04 -0.03 0.00 -0.03 0.01 0.00 -0.02 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.01 0.01 0.01 -0.01 -0.01 0.00 -0.02 -0.02 0.02 -0.01 -0.01 0.00 0.02 0.03 0.01 0.03 0.04 -0.16 -0.15 -0.07 0.18 0.14 0.08 -0.03 0.01 -0.03 -0.07 0.01 -0.03 0.00 0.04 0.05 -0.16 -0.15 -0.05 0.19 0.14 0.10 0.02 -0.01 0.04 0.00 0.00 0.00 -0.01 -0.01 0.00 0.03 0.01 0.01 0.01 0.00 0.01 -0.02 0.01 0.03 0.00 0.02 0.03 0.02 0.03 0.04 0.01 0.03 0.04 0.02 0.00 -0.03 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