Gaussian 09 GINC-KIMIK2028 CBGUSER 000061909 EM64L-G09RevD.01 3-Jun-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 292.2008999999998 0 1 AuxInfo=1/0/N:8,9,10,12,11,13,14,16,15,17,22,23,20,21,6,7,18,19,5,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3/rA:47OOOOCC3C3CCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s6;s7;s10;s11;s12;s13;s1s14s16;s2s15s17;s1;s2;s3s20;s4s21;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s21;s21;s22;s22;s23;s23;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26717.inp" -scrdir="/scratch/" chk=000061909.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 000061909 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 16 16 16 16 12 12 12 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 20 20 20 21 21 21 22 22 23 23 18 20 19 21 22 46 23 47 6 7 8 9 10 12 11 13 24 25 26 27 28 29 14 30 15 31 16 32 17 33 18 34 19 35 18 36 19 37 22 38 39 23 40 41 42 43 44 45 1.361 1.4268 1.361 1.4268 1.4224 0.9724 1.4225 0.9725 1.565 1.4911 1.5754 1.5692 1.3594 1.3594 1.3949 1.3949 1.0977 1.096 1.097 1.0984 1.0969 1.0964 1.3949 1.0809 1.3949 1.0844 1.3948 1.0841 1.3949 1.0866 1.3948 1.0861 1.3949 1.086 1.3949 1.0867 1.3949 1.0866 1.5165 1.0961 1.097 1.5165 1.0961 1.0969 1.0942 1.0939 1.0941 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A76 A77 A78 A79 A80 A81 A82 18 19 22 23 6 6 6 7 7 8 5 5 10 5 5 11 5 5 5 24 24 25 5 5 5 27 27 28 6 6 14 7 7 15 6 6 16 7 7 17 10 10 18 11 11 19 12 12 18 13 13 19 1 1 14 2 2 15 1 1 1 22 22 38 2 2 2 23 23 40 3 3 3 20 20 42 4 4 4 21 21 44 1 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 20 21 46 47 7 8 9 8 9 9 10 12 12 11 13 13 24 25 26 25 26 26 27 28 29 28 29 29 14 30 30 15 31 31 16 32 32 17 33 33 18 34 34 19 35 35 18 36 36 19 37 37 14 16 16 15 17 17 22 38 39 38 39 39 23 40 41 40 41 41 20 42 43 42 43 43 21 44 45 44 45 45 117.075 117.0686 107.5478 107.5399 112.4314 104.576 111.813 115.6155 108.5267 103.5715 117.3266 117.2881 125.3853 120.0227 119.9843 119.9929 111.0152 112.8009 111.2401 106.8723 107.0365 107.5864 110.0375 112.3694 112.9927 106.4579 106.098 108.4942 117.3112 126.0903 116.5983 120.0065 122.9452 117.0469 117.3052 123.4364 119.2573 120.0006 121.3709 118.6281 119.997 117.6951 122.2875 119.9994 117.6867 122.292 120.002 119.6792 120.3187 120.0037 119.6832 120.3131 120.0164 119.9844 119.9992 120.0175 119.9856 119.9969 109.0441 108.3979 111.8296 110.0725 107.5283 109.9604 109.0417 108.3929 111.8427 110.071 107.5255 109.959 109.0459 107.3896 108.8845 110.8548 111.508 109.05 109.0472 107.3887 108.882 110.853 111.5097 109.0521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D110 D111 D112 20 20 18 18 18 21 21 19 19 19 46 46 46 47 47 47 7 7 8 8 9 9 6 6 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 12 12 5 5 10 10 5 5 13 13 5 5 11 11 6 6 30 30 7 7 31 31 6 6 32 32 7 7 33 33 10 10 34 34 11 11 35 35 12 12 36 36 13 13 37 37 1 1 1 38 38 38 39 39 39 2 2 2 40 40 40 41 41 41 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 20 20 20 19 19 21 21 21 22 22 22 23 23 23 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 14 16 22 38 39 15 17 23 40 41 20 42 43 21 44 45 10 12 10 12 10 12 11 13 11 13 11 13 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 14 30 14 30 16 32 16 32 15 31 15 31 17 33 17 33 18 34 18 34 19 35 19 35 18 36 18 36 19 37 19 37 1 16 1 16 2 17 2 17 1 14 1 14 2 15 2 15 3 42 43 3 42 43 3 42 43 4 44 45 4 44 45 4 44 45 -30.0306 150.006 -150.9679 89.2004 -32.1845 -30.0358 149.9993 -150.9649 89.2095 -32.1786 -61.1358 178.6805 60.7361 -61.1265 178.6917 60.7467 119.9628 -59.9946 -113.8363 66.2063 -2.4142 177.6283 119.9611 -59.9995 -0.0299 -179.9905 -115.8235 64.2159 54.9054 -65.0135 173.9866 179.0937 59.1748 -61.8251 -62.3357 177.7454 56.7455 -178.461 -60.0235 63.1553 56.9564 175.394 -61.4272 -66.4073 52.0302 175.209 -179.9597 0.1649 -0.006 -179.8815 179.9655 0.3485 0.0119 -179.6051 -179.9628 0.4855 -0.0022 -179.5539 179.9628 0.2007 0.0022 -179.76 -0.0019 -178.3952 179.8855 1.4922 -0.0012 -178.3382 179.5764 1.2394 -0.0097 -179.9102 179.6239 -0.2765 0.0012 -179.9396 179.7699 -0.1709 -179.9599 0.0034 -1.6428 178.3206 -179.9602 0.0046 -1.7023 178.2626 179.9659 0.0026 -0.1343 179.9024 179.9602 -0.0046 -0.0994 179.9358 -60.8846 57.1405 178.8453 57.9063 175.9314 -62.3638 177.6785 -64.2964 57.4084 -60.8748 57.1489 178.8563 57.9076 175.9314 -62.3612 177.6756 -64.3006 57.4068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 282 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 47 47 47 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= 17391 NPrTT= 88126 LenC2= 13924 LenP2D= 43154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.24D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00284 0.00371 0.00389 0.00491 0.00548 0.00645 0.01179 0.01338 0.01395 0.01627 0.01846 0.01890 0.02137 0.02156 0.02157 0.02157 0.02157 0.02159 0.02160 0.02162 0.02169 0.02182 0.02199 0.02208 0.02255 0.02289 0.02394 0.02447 0.02519 0.04758 0.04791 0.05233 0.05324 0.05363 0.05395 0.05499 0.05593 0.05597 0.05683 0.05889 0.05968 0.05976 0.06070 0.06797 0.11092 0.11176 0.11841 0.11847 0.13655 0.13704 0.14001 0.14098 0.14951 0.15458 0.15761 0.15934 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16009 0.16026 0.16064 0.16182 0.16212 0.16435 0.16887 0.20984 0.21829 0.21994 0.22028 0.22126 0.22148 0.22801 0.22962 0.23401 0.24145 0.24395 0.25000 0.25119 0.25267 0.25611 0.26090 0.26877 0.29234 0.30389 0.30708 0.31397 0.33802 0.33886 0.33941 0.33995 0.34021 0.34049 0.34071 0.34112 0.34122 0.34172 0.34282 0.34339 0.34368 0.34388 0.34500 0.35187 0.35200 0.35241 0.35280 0.35458 0.35484 0.35991 0.36143 0.39548 0.41464 0.42095 0.42245 0.42587 0.42802 0.42903 0.44024 0.45637 0.46375 0.46479 0.46539 0.46803 0.49906 0.51049 0.52560 0.52788 0.52883 0.52936 0.54098 RFO step: Lambda=-6.17437880D-08. 1 2 3 0.00134719 0.00000120 0.00000000 0.00000067 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 A79 A80 A81 A82 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 D110 D111 D112 2.65777 2.76814 2.65778 2.76816 2.76608 1.87247 2.76610 1.87247 2.92793 2.92789 2.94427 2.94431 2.67035 2.69239 2.67041 2.69229 2.08689 2.08750 2.08975 2.08690 2.08977 2.08752 2.67732 2.06875 2.67726 2.06875 2.65269 2.07197 2.65277 2.07195 2.67220 2.06837 2.67226 2.06837 2.67918 2.06809 2.67912 2.06810 2.88963 2.10348 2.10081 2.88958 2.10349 2.10080 2.08244 2.10323 2.08244 2.10324 2.05086 2.05076 1.91102 1.91099 1.91930 1.87600 1.95694 1.95707 1.87609 1.87923 2.15251 2.08203 2.04773 2.15216 2.08238 2.04770 1.91107 1.94927 1.94358 1.87976 1.88279 1.89509 1.91111 1.94351 1.94916 1.88281 1.87968 1.89528 2.12720 2.09747 2.05851 2.12725 2.09745 2.05847 2.12521 2.08218 2.07568 2.12519 2.08216 2.07572 2.08609 2.07856 2.11852 2.08609 2.07855 2.11854 2.09224 2.12093 2.07001 2.09231 2.12087 2.07000 2.18113 2.01416 2.08788 2.18112 2.01424 2.08782 1.88978 1.92059 1.92025 1.93647 1.90892 1.88797 1.88993 1.92055 1.92022 1.93653 1.90877 1.88797 2.00008 1.82737 1.93795 1.91481 1.88362 1.89775 2.00018 1.82738 1.93789 1.91479 1.88359 1.89775 0.03681 -3.10986 3.10751 0.98831 -1.09031 0.03573 -3.11102 3.10992 0.99058 -1.08800 -0.89434 -2.99287 1.24531 -0.89426 -2.99282 1.24538 2.29289 -0.89595 -1.85532 1.23902 0.20664 -2.98220 2.29543 -0.89431 0.20921 -2.98053 -1.85289 1.24056 0.98542 -1.09508 3.06612 3.09681 1.01631 -1.10567 -1.12614 3.07654 0.95456 3.09597 -1.10650 1.01561 0.98460 3.06532 -1.09576 -1.12717 0.95354 3.07565 3.09258 -0.05355 -0.00263 3.13443 -3.09164 0.06658 0.00551 -3.11945 3.09198 -0.05423 -0.00236 3.13461 -3.09110 0.06721 0.00521 -3.11966 -0.00337 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0.00029 0.00028 -0.00017 -0.00018 0.00030 0.00016 -0.00001 -0.00014 -0.00026 -0.00024 0.00004 0.00006 -0.00014 -0.00002 -0.00011 0.00002 -0.00006 -0.00005 0.00007 0.00008 0.00010 0.00004 0.00011 0.00005 0.00000 -0.00003 -0.00002 -0.00005 0.00013 0.00007 0.00000 -0.00006 0.00006 0.00010 0.00005 0.00009 -0.00010 -0.00005 -0.00004 0.00001 -0.00003 -0.00007 0.00000 -0.00004 0.00020 0.00032 0.00028 0.00015 0.00027 0.00023 0.00011 0.00023 0.00019 0.00019 0.00032 0.00027 0.00013 0.00026 0.00021 0.00012 0.00025 0.00020 0.00013 0.00003 0.00011 0.00003 -0.00004 -0.00003 -0.00004 -0.00002 -0.00010 0.00023 -0.00010 -0.00001 0.00000 0.00004 -0.00007 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00004 -0.00001 0.00003 -0.00001 -0.00006 -0.00002 -0.00003 -0.00002 -0.00005 0.00000 -0.00006 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00006 -0.00002 -0.00001 -0.00006 -0.00003 -0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00002 0.00001 0.00019 -0.00011 -0.00008 -0.00002 -0.00007 0.00005 -0.00001 0.00008 -0.00015 0.00008 0.00002 -0.00005 0.00002 -0.00006 -0.00004 0.00010 0.00003 0.00004 0.00003 -0.00009 0.00004 -0.00006 0.00003 -0.00009 0.00006 -0.00004 0.00004 0.00000 -0.00003 -0.00008 0.00011 -0.00004 0.00002 0.00002 -0.00004 0.00001 0.00003 -0.00003 0.00002 0.00001 0.00001 0.00005 -0.00007 -0.00003 0.00008 -0.00005 0.00000 -0.00004 0.00004 -0.00002 -0.00004 0.00007 0.00011 -0.00010 0.00008 -0.00001 -0.00008 -0.00001 0.00009 -0.00011 0.00008 0.00001 -0.00007 -0.00001 0.00001 0.00006 -0.00006 0.00007 -0.00003 -0.00006 0.00002 0.00006 -0.00006 0.00007 -0.00003 -0.00006 -0.00037 -0.00028 0.00051 0.00051 0.00053 -0.00038 -0.00036 0.00047 0.00047 0.00049 0.00165 0.00150 0.00157 0.00152 0.00139 0.00145 0.00040 -0.00018 0.00028 -0.00030 0.00037 -0.00021 -0.00181 -0.00155 -0.00176 -0.00151 -0.00162 -0.00136 -0.00041 -0.00031 -0.00043 -0.00045 -0.00035 -0.00047 -0.00062 -0.00053 -0.00064 0.00023 0.00016 0.00014 0.00015 0.00008 0.00006 0.00034 0.00027 0.00025 -0.00035 -0.00037 0.00022 0.00020 0.00037 0.00032 -0.00018 -0.00023 0.00025 0.00015 0.00000 -0.00009 -0.00019 -0.00022 0.00005 0.00002 -0.00017 0.00002 -0.00014 0.00004 -0.00007 0.00001 0.00002 0.00010 0.00008 0.00001 0.00013 0.00006 -0.00003 -0.00006 0.00000 -0.00004 0.00015 0.00006 -0.00004 -0.00013 0.00010 0.00009 0.00002 0.00000 -0.00010 -0.00002 -0.00003 0.00005 -0.00005 -0.00004 -0.00002 0.00000 0.00019 0.00033 0.00029 0.00014 0.00028 0.00023 0.00007 0.00021 0.00017 0.00019 0.00033 0.00028 0.00012 0.00026 0.00021 0.00008 0.00022 0.00017 2.65789 2.76817 2.65789 2.76819 2.76604 1.87245 2.76607 1.87245 2.92783 2.92812 2.94417 2.94430 2.67035 2.69243 2.67033 2.69231 2.08691 2.08750 2.08974 2.08689 2.08978 2.08749 2.67728 2.06874 2.67729 2.06874 2.65264 2.07196 2.65274 2.07193 2.67215 2.06837 2.67220 2.06837 2.67916 2.06809 2.67912 2.06810 2.88957 2.10346 2.10080 2.88952 2.10346 2.10079 2.08247 2.10322 2.08247 2.10323 2.05088 2.05076 1.91102 1.91100 1.91931 1.87601 1.95712 1.95696 1.87601 1.87921 2.15244 2.08208 2.04772 2.15224 2.08223 2.04777 1.91110 1.94922 1.94360 1.87969 1.88275 1.89519 1.91114 1.94355 1.94919 1.88273 1.87972 1.89523 2.12723 2.09738 2.05857 2.12721 2.09750 2.05847 2.12518 2.08210 2.07579 2.12515 2.08218 2.07574 2.08605 2.07858 2.11855 2.08606 2.07857 2.11855 2.09225 2.12099 2.06995 2.09227 2.12095 2.06995 2.18114 2.01412 2.08792 2.18110 2.01420 2.08788 1.88989 1.92049 1.92034 1.93646 1.90884 1.88796 1.89002 1.92045 1.92030 1.93654 1.90871 1.88796 2.00009 1.82743 1.93789 1.91489 1.88358 1.89770 2.00020 1.82744 1.93783 1.91486 1.88356 1.89769 0.03645 -3.11013 3.10802 0.98882 -1.08978 0.03536 -3.11138 3.11039 0.99105 -1.08751 -0.89270 -2.99136 1.24687 -0.89274 -2.99144 1.24683 2.29329 -0.89614 -1.85503 1.23872 0.20701 -2.98242 2.29362 -0.89586 0.20745 -2.98203 -1.85450 1.23920 0.98501 -1.09539 3.06569 3.09636 1.01596 -1.10614 -1.12677 3.07601 0.95391 3.09620 -1.10633 1.01575 0.98475 3.06540 -1.09570 -1.12684 0.95381 3.07590 3.09223 -0.05392 -0.00240 3.13463 -3.09127 0.06690 0.00533 -3.11968 3.09223 -0.05408 -0.00236 3.13452 -3.09129 0.06699 0.00526 -3.11964 -0.00354 3.13441 -3.14067 -0.00272 -0.00340 3.13443 -3.14038 -0.00255 -0.00227 -3.14139 3.12281 -0.01632 -0.00235 -3.14124 3.12262 -0.01628 -3.14009 0.00669 0.00522 -3.13118 -3.14055 0.00639 0.00489 -3.13135 -3.14075 -0.00386 -0.00156 3.13533 -3.14034 -0.00360 -0.00137 3.13537 -1.16117 0.88827 2.95333 0.94814 2.99758 -1.22054 3.02940 -1.20434 0.86073 -1.16139 0.88811 2.95313 0.94800 2.99750 -1.22066 3.02923 -1.20445 0.86057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000010 0.005521 0.001347 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.643244e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 20 20 20 21 21 21 22 22 23 23 18 20 19 21 22 46 23 47 6 7 8 9 10 12 11 13 24 25 26 27 28 29 14 30 15 31 16 32 17 33 18 34 19 35 18 36 19 37 22 38 39 23 40 41 42 43 44 45 1.4064 1.4648 1.4064 1.4648 1.4637 0.9909 1.4638 0.9909 1.5494 1.5494 1.558 1.5581 1.4131 1.4248 1.4131 1.4247 1.1043 1.1047 1.1058 1.1043 1.1059 1.1047 1.4168 1.0947 1.4167 1.0947 1.4037 1.0964 1.4038 1.0964 1.4141 1.0945 1.4141 1.0945 1.4178 1.0944 1.4177 1.0944 1.5291 1.1131 1.1117 1.5291 1.1131 1.1117 1.102 1.113 1.102 1.113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A76 A77 A78 A79 A80 A81 A82 18 19 22 23 6 6 6 7 7 8 5 5 10 5 5 11 5 5 5 24 24 25 5 5 5 27 27 28 6 6 14 7 7 15 6 6 16 7 7 17 10 10 18 11 11 19 12 12 18 13 13 19 1 1 14 2 2 15 1 1 1 22 22 38 2 2 2 23 23 40 3 3 3 20 20 42 4 4 4 21 21 44 1 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 20 21 46 47 7 8 9 8 9 9 10 12 12 11 13 13 24 25 26 25 26 26 27 28 29 28 29 29 14 30 30 15 31 31 16 32 32 17 33 33 18 34 34 19 35 35 18 36 36 19 37 37 14 16 16 15 17 17 22 38 39 38 39 39 23 40 41 40 41 41 20 42 43 42 43 43 21 44 45 44 45 45 117.5055 117.4997 109.4933 109.4916 109.9676 107.4867 112.1243 112.1319 107.4921 107.6719 123.3298 119.2914 117.3263 123.3098 119.3114 117.3243 109.4964 111.6849 111.3589 107.7022 107.8758 108.5805 109.4984 111.3552 111.6784 107.8773 107.698 108.5918 121.8794 120.1759 117.9442 121.8826 120.1751 117.9418 121.7655 119.3001 118.9277 121.7644 119.2988 118.93 119.5242 119.0929 121.3825 119.524 119.0922 121.3834 119.8763 121.5205 118.603 119.8804 121.517 118.6025 124.9698 115.4028 119.6268 124.9689 115.4073 119.6231 108.2764 110.0416 110.0223 110.9516 109.3729 108.1726 108.285 110.0395 110.0207 110.9547 109.3645 108.1727 114.5959 104.7005 111.0365 109.7107 107.9232 108.7331 114.6019 104.7011 111.0329 109.7093 107.9217 108.7329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D109 D110 D111 20 20 18 18 18 21 21 19 19 19 46 46 46 47 47 47 7 7 8 8 9 9 6 6 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 12 12 5 5 10 10 5 5 13 13 5 5 11 11 6 6 30 30 7 7 31 31 6 6 32 32 7 7 33 33 10 10 34 34 11 11 35 35 12 12 36 36 13 13 37 37 1 1 1 38 38 38 39 39 39 2 2 2 40 40 40 41 41 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 18 18 20 20 20 19 19 21 21 21 22 22 22 23 23 23 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 14 16 22 38 39 15 17 23 40 41 20 42 43 21 44 45 10 12 10 12 10 12 11 13 11 13 11 13 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 14 30 14 30 16 32 16 32 15 31 15 31 17 33 17 33 18 34 18 34 19 35 19 35 18 36 18 36 19 37 19 37 1 16 1 16 2 17 2 17 1 14 1 14 2 15 2 15 3 42 43 3 42 43 3 42 43 4 44 45 4 44 45 4 44 2.1092 -178.1817 178.0472 56.626 -62.47 2.0474 -178.2482 178.1854 56.7561 -62.3378 -51.242 -171.4786 71.351 -51.2375 -171.4762 71.3551 131.373 -51.3343 -106.3019 70.9907 11.8398 -170.8676 131.5183 -51.24 11.9868 -170.7715 -106.1626 71.0791 56.4604 -62.7433 175.6759 177.4341 58.2303 -63.3504 -64.5233 176.273 54.6922 177.386 -63.3977 58.1903 56.4135 175.6298 -62.7822 -64.5823 54.634 176.222 177.1916 -3.068 -0.1506 179.5898 -177.138 3.8149 0.3159 -178.7312 177.1574 -3.1074 -0.1354 179.5998 -177.1067 3.8511 0.2987 -178.7435 -0.1932 179.5876 -179.9392 -0.1583 -0.1909 179.589 -179.9318 -0.1519 -0.1344 -179.9891 178.9162 -0.9385 -0.1328 -179.9761 178.9128 -0.9304 -179.9226 0.3797 0.3017 -179.396 -179.9459 0.3613 0.2794 -179.4135 -179.9461 -0.2203 -0.0872 179.6386 -179.9252 -0.2038 -0.0774 179.644 -66.5415 50.8749 169.1969 54.3167 171.7331 -69.9449 173.5681 -69.0155 49.3064 -66.554 50.866 169.1861 54.3092 171.7291 -69.9508 173.5572 -69.0228 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 292.2008999999998 AuxInfo=1/0/N:8,9,10,12,11,13,14,16,15,17,22,23,20,21,6,7,18,19,5,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3/rA:47OOOOCC3C3CCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s6;s7;s10;s11;s12;s13;s1s14s16;s2s15s17;s1;s2;s3s20;s4s21;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s21;s21;s22;s22;s23;s23;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.376088 0.000000 2.801072 11.808509 0.000000 11.808428 2.801067 14.041024 0.000000 5.641966 5.642013 8.438010 8.438049 0.000000 4.076960 6.404207 6.873566 9.151963 1.565006 0.000000 6.361555 4.150882 9.113441 6.947446 1.491131 2.540401 0.000000 6.228184 6.481098 8.991746 9.200878 1.575419 2.484384 2.595504 0.000000 6.393642 6.318462 9.109351 9.086085 1.569224 2.595533 2.484540 2.470759 0.000000 3.658545 7.334207 6.330738 10.070637 2.500120 1.359425 3.553574 3.457847 2.783893 0.000000 7.334124 3.658641 10.070585 6.330828 2.500102 3.613759 1.394873 2.878030 3.530082 4.790812 0.000000 3.658397 6.418151 6.400803 9.041041 2.499607 1.359420 3.048969 2.996468 3.844421 2.415853 3.773319 0.000000 6.418096 3.658428 9.041035 6.400813 2.499677 3.092460 1.394941 3.891531 3.054356 3.773384 2.415963 3.629554 0.000000 2.386820 8.236089 4.959505 10.884149 3.781861 2.352417 4.718528 4.595284 4.174905 1.394896 5.906457 2.789721 4.801812 0.000000 8.235999 2.386954 10.884116 4.959641 3.781795 4.772223 2.416054 4.270330 4.680333 5.906431 1.394854 4.801749 2.789758 6.949852 0.000000 2.386559 7.432042 5.048650 9.939201 3.781429 2.352297 4.351128 4.258827 4.945573 2.789568 5.115815 1.394849 4.689617 2.415895 6.039103 0.000000 7.431959 2.386574 9.939182 5.048644 3.781481 4.390662 2.416040 5.009633 4.332768 5.115879 2.789667 4.689591 1.394854 6.039151 2.415963 5.682557 0.000000 1.361014 8.279830 4.159597 10.823582 4.280952 2.715946 5.041486 4.920037 5.077778 2.415870 6.041186 2.416013 5.189835 1.394752 7.006624 1.394895 6.287368 0.000000 8.279785 1.361028 10.823602 4.159606 4.280985 5.087623 2.789854 5.161671 5.006139 6.041238 2.415971 5.189849 2.416026 7.006681 1.394877 6.287401 1.394881 7.114143 0.000000 1.426809 10.003307 2.393889 12.389950 6.418849 4.894558 7.111717 7.197405 6.919722 4.153541 8.223427 4.750283 6.946894 2.783882 9.075010 3.614337 7.936633 2.378211 8.946468 0.000000 10.003177 1.426847 12.389902 2.394021 6.418782 7.152323 4.965869 7.009584 7.284707 8.223389 4.153498 6.946817 4.750249 9.074976 2.783893 7.936571 3.614294 8.946386 2.378174 10.759435 0.000000 2.397386 10.836038 1.422412 13.042871 7.749028 6.213326 8.308405 8.523090 8.348673 5.598273 9.350696 5.867489 8.061288 4.254008 10.089428 4.602578 8.907589 3.608099 9.886973 1.516462 11.515735 0.000000 10.835942 2.397429 13.042862 1.422490 7.749023 8.342071 6.285483 8.433166 8.607743 9.350715 5.598292 8.061260 5.867500 10.089435 4.254085 8.907574 4.602571 9.886934 3.608102 11.515769 1.516522 12.126238 0.000000 5.993694 7.536197 8.677464 10.275583 2.219707 2.672610 3.527665 1.097662 2.718147 3.317183 3.966155 3.271079 4.707923 4.341806 5.360496 4.306539 5.930330 4.756279 6.201183 6.939240 8.094379 8.314134 9.504656 0.000000 6.154036 6.430223 8.867176 9.057437 2.240888 2.784510 2.903723 1.096044 3.469473 3.960488 2.848825 2.765552 4.232040 4.898026 4.156616 3.994025 5.203033 4.911596 5.172607 7.274787 6.758055 8.490474 8.156171 1.761971 0.000000 7.312986 6.441376 10.080192 9.089816 2.222051 3.467141 2.899369 1.096986 2.672520 4.364369 2.866418 4.036139 4.221018 5.588601 4.175614 5.336092 5.199628 5.995427 5.181313 8.246521 6.940993 9.590022 8.422981 1.764599 1.769536 0.000000 7.459892 6.135489 10.193184 8.827227 2.202259 3.543923 2.706662 2.739611 1.098351 3.876475 3.423406 4.678203 3.350246 5.269591 4.473346 5.884415 4.417580 6.129262 4.889641 8.011940 7.081085 9.431234 8.454838 3.133473 3.745829 2.481597 0.000000 6.311706 7.399374 8.952177 10.172776 2.230623 2.874506 3.455526 2.648605 1.096860 2.753553 4.433260 4.149075 4.088673 4.047702 5.669427 5.100575 5.404221 5.059685 6.076068 6.811248 8.327895 8.296469 9.667207 2.433421 3.700569 2.897703 1.758440 0.000000 6.359622 6.231915 8.982839 8.948632 2.237975 2.908015 2.785655 3.470993 1.096364 2.771372 4.014379 4.198692 2.819746 4.077096 4.966028 5.154694 4.061639 5.105646 4.985217 6.683072 7.348687 8.086340 8.563459 3.722328 4.389422 3.726181 1.753907 1.779900 0.000000 4.497919 7.625806 7.019388 10.371962 2.763337 2.178850 3.847037 3.760689 2.399416 1.080867 5.145775 3.416749 3.973889 2.112841 6.256983 3.869062 5.335014 3.371137 6.335763 4.754358 8.628714 6.235693 9.779294 3.545744 4.493522 4.482789 3.469889 2.202052 2.186103 0.000000 7.623763 4.505676 10.370473 7.028118 2.757145 3.903452 2.183274 2.493762 3.814807 5.140768 1.084367 3.972115 3.417465 6.252982 2.120619 5.333756 3.872982 6.333268 3.377775 8.626555 4.763672 9.778137 6.245201 3.571849 2.273978 2.302915 3.626616 4.537510 4.531411 5.519911 0.000000 4.528019 5.922035 7.169245 8.466359 2.718122 2.155805 2.918276 2.924131 4.249138 3.403181 3.237317 1.084126 3.684560 3.873768 4.183717 2.144538 4.538612 3.393338 4.750100 5.696131 6.263098 6.697104 7.407262 3.439074 2.359078 3.847284 4.891998 4.674848 4.724055 4.328372 3.315700 0.000000 5.929110 4.523694 8.471729 7.163120 2.730155 2.959551 2.169012 4.283589 2.964689 3.247749 3.409695 3.695155 1.086582 4.192368 3.876111 4.547779 2.139770 4.758479 3.391252 6.268476 5.693378 7.411354 6.692584 4.905309 4.749924 4.731202 3.487447 3.888365 2.400174 3.324841 4.335551 4.045710 0.000000 2.668634 9.076111 4.780264 11.705802 4.628484 3.327683 5.598852 5.454065 4.726302 2.129194 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1.463759 8.114347 8.863534 6.570648 8.746893 8.676962 9.998255 5.813012 8.694737 6.109587 10.871412 4.404086 9.666567 4.805194 10.721283 3.743515 12.914114 1.529098 13.947790 0.000000 6.182464 7.680330 8.495354 10.420144 2.189869 2.700021 3.525679 1.104334 2.777776 3.332571 4.032190 3.454526 4.730231 4.411527 5.447875 4.494095 5.977097 4.899796 6.281850 6.964872 8.343757 8.326620 9.838496 0.000000 6.237961 6.549596 8.676034 9.348086 2.218031 2.785976 2.839771 1.104660 3.499772 3.973716 2.930568 2.893742 4.148330 4.939789 4.248633 4.100340 5.164180 4.989610 5.210028 7.318887 7.080998 8.566326 8.582515 1.783733 0.000000 7.488801 6.573972 10.007463 9.111063 2.214819 3.488137 2.875602 1.105850 2.724051 4.457012 2.846581 4.178804 4.259308 5.710257 4.192722 5.481246 5.255169 6.140421 5.232506 8.396357 7.042724 9.769483 8.556757 1.786667 1.794899 0.000000 7.680326 6.181652 10.417726 8.498291 2.189918 3.525636 2.699780 2.778330 1.104339 4.032239 3.330379 4.730150 3.455407 5.447966 4.409363 5.977046 4.494340 6.281830 4.898849 8.343997 6.963645 9.838646 8.326685 3.194714 3.775495 2.529399 0.000000 6.574725 7.488820 9.108721 10.010696 2.214797 2.875819 3.488152 2.723537 1.105859 2.847981 4.455591 4.259156 4.180087 4.194117 5.709015 5.255359 5.482155 5.233241 6.140290 7.043906 8.395822 8.557509 9.769967 2.528231 3.773879 2.981566 1.786695 0.000000 6.548879 6.238688 9.345411 8.679970 2.217974 2.839251 2.786323 3.499701 1.104667 2.928824 3.972913 4.148465 2.895568 4.247147 4.939257 5.164053 4.101821 5.209220 4.990110 7.080258 7.319263 8.582263 8.567865 3.774779 4.385640 3.774447 1.783695 1.795039 0.000000 4.652739 7.941020 7.182878 10.649134 2.836761 2.179551 4.054637 3.760645 2.549670 1.094735 5.360136 3.427001 4.263085 2.158549 6.522988 3.907550 5.634873 3.424666 6.637793 4.948046 9.073539 6.476397 10.354752 3.466221 4.459683 4.521777 3.629390 2.217594 2.435079 0.000000 7.943048 4.652715 10.649216 7.184602 2.836370 4.055637 2.179571 2.549708 3.758612 5.360807 1.094738 4.265143 3.426954 6.524175 2.158495 5.637132 3.907467 6.639616 3.424655 9.075346 4.947840 10.356481 6.476212 3.629257 2.437875 2.215173 3.463108 4.519373 4.458148 5.670600 0.000000 4.545830 5.788725 7.229961 8.781041 2.748973 2.181991 2.761389 3.102490 4.257798 3.420915 3.338263 1.096440 3.283690 3.912329 4.222298 2.159085 4.172658 3.429657 4.581936 5.852156 6.624406 6.963216 7.948301 3.667799 2.557667 4.002398 4.892850 4.772232 4.607839 4.341538 3.617466 0.000000 5.785507 4.545918 8.777498 7.232272 2.749330 2.760246 2.181921 4.257834 3.104840 3.335555 3.420865 3.282492 1.096429 4.218825 3.912328 4.170409 2.159135 4.578771 3.429697 6.621511 5.852186 7.946308 6.963557 4.892996 4.607136 4.772862 3.669916 4.004935 2.560922 3.614952 4.341487 3.504163 0.000000 2.798649 9.370230 4.954540 12.172739 4.778162 3.451724 5.822933 5.557253 4.942870 2.171005 7.136710 3.910318 5.787944 1.094535 8.204714 3.450181 7.040297 2.193072 8.163100 2.602223 10.589353 4.116409 11.779362 5.152746 5.901689 6.525953 6.043405 4.630270 4.733108 2.462000 7.492591 5.006572 4.964785 0.000000 9.372323 2.798685 12.173993 4.955330 4.777888 5.823933 3.451743 4.942781 5.555652 7.136740 2.170965 5.790561 3.910324 8.205254 1.094532 7.043036 3.450147 8.164837 2.193110 10.591063 2.602048 11.781670 4.116159 6.043225 4.734995 4.628386 5.149841 6.524046 5.900650 7.491598 2.461915 4.968619 5.006568 9.193900 0.000000 2.563778 7.671095 4.964762 10.618262 4.751594 3.468225 5.041958 5.153956 6.031558 3.907382 5.808421 2.185058 5.144706 3.430683 6.563288 1.094385 5.972603 2.166407 6.639190 4.024960 8.622791 4.797329 9.770525 5.302512 4.650457 6.200688 6.906972 6.289542 6.168521 5.001651 6.118961 2.506438 4.916394 4.346521 7.322385 0.000000 7.668949 2.563838 10.616525 4.966360 4.751789 5.041638 3.468183 6.031539 5.155242 5.806239 3.907306 5.145066 2.185064 6.560454 3.430661 5.971969 1.094394 6.637172 2.166379 8.620615 4.025040 9.769692 4.797757 6.907037 6.168342 6.289573 5.303340 6.202190 4.652522 6.116262 5.001578 4.918296 2.506456 7.318682 4.346520 6.388526 0.000000 2.121871 11.052501 2.769695 13.936859 6.610255 5.147312 7.630249 7.086849 7.053487 4.166454 8.820989 5.063940 7.663688 2.818629 9.877382 4.047541 8.839244 2.728310 9.886649 1.113115 12.221512 2.189639 13.394091 6.576704 7.159854 8.139347 8.144210 6.688043 6.982610 4.668765 9.078263 6.066764 6.919050 2.340693 10.799984 4.487608 9.100638 0.000000 2.120551 10.402475 3.454134 13.161543 6.699780 5.214645 7.455285 7.526555 7.083920 4.231448 8.732927 5.121440 7.153091 2.871951 9.612173 4.091565 8.180249 2.769057 9.365602 1.111699 11.680640 2.168383 12.716324 7.230132 7.642684 8.565523 8.183835 6.925526 6.753924 4.732439 9.197959 6.117792 6.271919 2.376373 10.606880 4.517842 8.235682 1.801881 0.000000 11.054079 2.121858 13.938170 2.769785 6.611588 7.632003 5.148800 7.055277 7.087442 8.821288 4.167859 7.666735 5.065144 9.877705 2.819807 8.841949 4.048345 9.888105 2.729103 12.222709 1.113119 13.396175 2.189657 8.145775 6.985753 6.688926 6.576403 8.139713 7.160806 9.077594 4.670191 6.923481 6.067914 10.799505 2.341659 9.104230 4.488144 12.536055 12.085359 0.000000 10.402446 2.120539 13.161568 3.454096 6.697750 7.454315 5.212811 7.081415 7.524219 8.730963 4.229500 7.153512 5.120001 9.610541 2.870304 8.180806 4.090516 9.365157 2.767988 11.680362 1.111696 12.717086 2.168248 8.181456 6.752484 6.921592 7.226729 8.562898 7.641342 9.195128 4.730363 6.273486 6.116420 10.604663 2.374893 8.237329 4.517256 12.083876 11.641295 1.801883 0.000000 2.600048 11.422262 2.043424 14.185961 8.339053 6.792901 8.909150 8.989122 9.061942 6.176680 10.010247 6.182116 8.617622 4.809601 10.762604 4.830698 9.461795 3.960917 10.512118 2.165465 12.611792 1.101982 13.559847 8.765602 8.810756 10.085193 10.138052 9.000859 8.840839 6.921363 10.442027 6.944673 7.886214 4.669338 11.664131 4.654608 9.481573 3.094480 2.558860 13.173219 12.401744 0.000000 3.373940 12.529190 2.133278 15.310336 8.838024 7.313365 9.637289 9.452884 9.320743 6.402766 10.834925 7.001128 9.414485 4.989615 11.722427 5.756430 10.402544 4.576570 11.525300 2.150452 13.761607 1.112982 14.774173 9.047919 9.432945 10.528298 10.423534 9.066390 9.086256 6.926723 11.213798 7.910829 8.591302 4.476427 12.664403 5.842224 10.451653 2.568735 2.406755 14.227065 13.620517 1.800248 0.000000 11.419997 2.600107 14.184225 2.043440 8.338054 8.908147 6.791943 9.060340 8.989064 10.007969 6.175624 8.617120 6.181460 10.759843 4.808789 9.460635 4.830290 10.509966 3.960416 12.609543 2.165422 13.558742 1.101980 10.136563 8.839306 8.998720 8.765013 10.085017 8.811833 10.439338 6.920160 7.886825 6.944066 11.660669 4.668572 9.480970 4.654571 13.169953 12.399742 3.094473 2.558741 13.094691 14.383842 0.000000 12.528158 3.373999 15.309440 2.133246 8.837591 9.637046 7.313057 9.319957 9.452887 10.833514 6.402250 9.414894 7.001041 11.720731 4.989173 10.402483 5.756426 11.524296 4.576411 13.760488 2.150411 14.773989 1.112986 10.422747 9.085976 9.064854 9.047327 10.528044 9.433921 11.211868 6.926040 8.592741 7.910805 12.662050 4.475834 10.452203 5.842463 14.224950 13.619682 2.568778 2.406514 14.384707 15.635880 1.800247 0.000000 3.258725 12.663336 0.990870 15.594859 8.472903 7.000957 9.420609 8.683731 9.165559 6.311861 10.443813 6.527418 9.546874 5.010048 11.460499 5.292341 10.633148 4.374308 11.549374 2.662437 13.732463 2.022957 14.886822 8.158726 8.499428 9.761060 10.222768 8.813629 9.227378 6.960242 10.595813 7.326787 8.926507 4.780757 12.282654 5.244822 10.917514 2.492450 3.653461 14.132146 13.430839 2.877430 2.478774 14.582646 15.633610 0.000000 12.664233 3.259072 15.595730 0.990869 8.476408 9.423579 7.004257 9.169491 8.687783 10.445168 6.314637 9.550295 6.530439 11.461154 5.012065 10.635604 5.294606 11.550624 4.376033 13.733182 2.662486 14.888428 2.022946 10.226547 9.231725 8.817511 8.162525 9.765087 8.503900 10.596651 6.963021 8.931170 7.329933 12.282412 4.782088 10.920386 5.246721 14.131837 13.431852 2.492529 3.653405 14.585285 15.635385 2.877426 2.478739 15.860325 0.000000 0.5076473 0.0803677 0.0738545 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= 257 257 257 257 257 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 17391 NPrTT= 88126 LenC2= 13585 LenP2D= 42130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.57D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 255 255 255 255 255 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1037.44085575333 -1037.55301377148 -0.112158018146 -1037.82947806022 -0.276464288735 -1037.85499203480 -0.025513974581 -1037.87355375556 -0.018561720765 -1037.87660347800 -0.003049722442 -1037.87664455363 -0.000041075622 -1037.87665578217 -0.000011228542 -1037.87643896220 0.000216819964 -1037.87644015090 -0.000001188698 -1037.87643995363 0.000000197276 -1037.87644038375 -0.000000430127 -1037.87644039996 -0.000000016204 -1037.87644040049 -0.000000000536 -1037.87644040089 -0.000000000395 -1037.87644040090 -0.000000000015 -1037.87644040 16 1.034529973158e+03 -6.108955413287e+03 2.193192972934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114883. IVT= 253832 IEndB= 253832 NGot= 939524096 MDV= 187267894 LenX= 187267894 LenY= 187190169 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.11463722e-02 7.77919892e-01 1.87695308e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 8 6 6 6 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 1 1 1 1 -0.009928377 -0.023853267 -0.025160043 0.009468892 -0.023591086 0.025041498 -0.012716709 -0.015812953 -0.026171524 0.012738203 -0.015730986 0.026071317 -0.033270276 0.035286244 -0.003364114 0.076453631 0.051916120 0.021329349 -0.007563968 0.009549747 -0.014107145 0.007396764 -0.005530328 0.003276051 0.004935884 -0.002856430 -0.001281287 -0.038359237 -0.011056598 0.016480558 0.008993962 -0.003062044 -0.002944635 -0.018645984 -0.028338755 -0.024027205 0.005603439 -0.006967219 0.007114745 -0.005007581 0.009599432 0.013588901 -0.000322379 0.010138833 -0.010767728 0.001537913 -0.011025933 -0.019612127 -0.003222614 -0.006427473 0.014888971 0.005753717 0.010386167 0.009598778 -0.005472035 0.010267704 -0.009737846 -0.005047481 -0.010264432 0.015737337 0.005331302 -0.010205549 -0.015911303 0.006037942 0.003778672 0.000149144 -0.006003291 0.003777248 -0.000095216 -0.004682609 -0.000319662 0.003066773 0.000313731 -0.004019686 -0.004793933 0.005584537 0.003933492 0.000549118 0.005277829 0.001050442 -0.002244374 -0.005473261 0.001722369 -0.001344022 -0.000990331 -0.003912032 0.004557161 0.006538054 0.005831434 0.002429836 -0.004726906 0.005037590 -0.002683894 0.006610391 0.000882940 -0.001971715 -0.005754283 0.000193848 0.002298074 -0.006469687 -0.002450791 0.002416282 0.005936751 -0.001956525 -0.002569749 -0.004212297 -0.005001248 -0.002873538 0.003510324 -0.004645163 0.002944725 -0.007059888 0.006174084 0.007281200 0.007069468 0.004364152 0.006383193 0.007030214 0.006177259 -0.007234250 -0.007119264 0.004360820 -0.006346779 0.003164297 -0.002717982 -0.002772693 0.001572600 -0.002147036 0.015185354 -0.003167087 -0.002748292 0.002769471 -0.001582180 -0.002121409 -0.015189865 -0.013066893 0.011179627 -0.000242777 0.013004775 0.011154655 0.000289927 0.076453631 0.013397120 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1037.92213518803 -1037.92216836515 -0.000033177121 -1037.92216736362 0.000001001530 -1037.92216888427 -0.000001520650 -1037.92216889095 -0.000000006683 -1037.92216890040 -0.000000009453 -1037.92216890076 -0.000000000353 -1037.92216890082 -0.000000000065 -1037.92216890080 0.000000000023 -1037.92216890 9 1.032777077679e+03 -6.018019957397e+03 2.148778887143e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114883. IVT= 253832 IEndB= 253832 NGot= 939524096 MDV= 187267894 LenX= 187267894 LenY= 187190169 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= 38781 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 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 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 V V V V V V V V V V V V V V V V V V V V -18.789319 -18.789314 -18.760523 -18.760523 -9.962816 -9.962815 -9.960188 -9.960185 -9.953059 -9.953057 -9.923864 -9.905147 -9.905140 -9.904488 -9.904484 -9.902781 -9.902773 -9.899318 -9.899313 -9.898345 -9.898343 -9.884006 -9.883995 -0.968507 -0.968506 -0.927467 -0.927466 -0.785226 -0.770043 -0.735421 -0.703450 -0.696151 -0.674568 -0.673947 -0.653340 -0.643399 -0.617689 -0.583250 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O O O C C C 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 H H H H -0.226458 -0.225657 -0.402402 -0.402392 0.001402 0.531547 0.536102 -0.787314 -0.796195 -0.427227 -0.439554 -0.398535 -0.403230 -0.440215 -0.414123 -0.407411 -0.396947 0.341734 0.341647 -0.299457 -0.300739 -0.351954 -0.351831 0.242351 0.225983 0.216337 0.242998 0.217970 0.224182 0.265109 0.255784 0.258497 0.247603 0.244275 0.243523 0.253625 0.253065 0.200302 0.209136 0.200729 0.209762 0.232701 0.187913 0.232807 0.188160 0.333154 0.333243 0.00000 -9.96282 -9.96019 -9.96018 -9.95306 -9.95306 -9.92386 -9.90515 -9.90514 -9.90449 -9.90448 -9.90278 -9.90277 -9.89932 -9.89931 -9.89835 -9.89834 -9.88401 -9.88399 -0.96851 -0.96851 -0.92747 -0.92747 -0.78523 -0.77004 -0.73542 -0.70345 -0.69615 -0.67457 -0.67395 -0.65334 -0.64340 -0.61769 -0.58325 -0.58276 -0.56278 -0.54099 -0.53786 -0.53142 -0.49673 -0.48764 -0.48674 -0.45332 -0.44762 -0.43994 -0.43298 -0.42752 -0.41861 -0.41516 -0.40403 -0.39923 -0.39464 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1.08434 0.47963 0.30239 0.36160 1.17436 0.81381 0.72117 0.57788 0.85205 0.85824 0.86577 0.05973 0.02975 0.01646 1.17440 0.81390 0.74950 0.43744 0.87179 0.84934 0.85897 -0.07493 -0.03801 -0.09377 1.17440 0.81390 0.74952 0.43736 0.87233 0.84826 0.85952 -0.07649 -0.03477 -0.09550 1.17426 0.81422 0.72420 0.71660 0.92283 0.89831 0.88049 0.24039 0.21165 0.17318 1.17426 0.81422 0.72420 0.71665 0.92286 0.89776 0.88099 0.24016 0.21125 0.17381 1.17437 0.81395 0.74598 0.59171 0.88185 0.86219 0.87224 0.06856 0.21329 0.20931 1.17437 0.81395 0.74599 0.59164 0.88263 0.86062 0.87302 0.06738 0.21447 0.20920 1.17438 0.81400 0.75177 0.54427 0.90099 0.85081 0.86227 0.14061 0.11577 0.20853 1.17438 0.81400 0.75177 0.54434 0.90179 0.84934 0.86295 0.13937 0.11795 0.20766 1.17430 0.81409 0.74259 0.54422 0.90726 0.86032 0.87222 0.15434 0.13467 0.17612 1.17430 0.81409 0.74259 0.54423 0.90786 0.85941 0.87252 0.15276 0.13750 0.17489 1.17434 0.81407 0.74743 0.56694 0.88424 0.87857 0.86706 0.07501 0.20236 0.18079 1.17434 0.81407 0.74743 0.56692 0.88503 0.87701 0.86784 0.07398 0.20338 0.18074 1.17446 0.81401 0.77506 0.31797 0.80147 0.82626 0.90462 -0.03706 0.08096 0.01092 1.17446 0.81401 0.77506 0.31796 0.80071 0.82649 0.90515 -0.03805 0.08280 0.01007 1.17441 0.81417 0.74773 0.60755 0.79617 0.93812 0.85785 0.05580 0.13625 0.14808 1.17441 0.81417 0.74773 0.60754 0.79639 0.93819 0.85757 0.05527 0.13712 0.14772 1.17439 0.81421 0.74114 0.62284 0.88107 0.93807 0.77107 0.14197 0.17849 0.07121 1.17439 0.81421 0.74114 0.62285 0.88075 0.93797 0.77151 0.14131 0.17880 0.07153 0.51124 0.25440 0.51220 0.25790 0.51249 0.27994 0.51124 0.25439 0.51247 0.27991 0.51220 0.25795 0.51842 0.23923 0.51842 0.23938 0.51576 0.23623 0.51576 0.23616 0.51723 0.24474 0.51724 0.24473 0.51183 0.23680 0.51182 0.23682 0.51234 0.28808 0.51127 0.28158 0.51234 0.28806 0.51127 0.28160 0.51147 0.25218 0.51246 0.30656 0.51147 0.25219 0.51246 0.30656 0.49063 0.17732 0.49063 0.17732 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 43 44 45 46 47 O O O O C C C 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 H H H H -0.250116 -0.250096 -0.421209 -0.421228 0.030787 0.451375 0.451474 -0.756132 -0.756152 -0.433456 -0.433272 -0.363416 -0.363542 -0.380117 -0.380156 -0.390830 -0.390738 0.331333 0.331332 -0.276115 -0.276101 -0.334469 -0.334460 0.234363 0.229897 0.207570 0.234375 0.207621 0.229846 0.242352 0.242205 0.248009 0.248087 0.238028 0.238037 0.251369 0.251355 0.199581 0.207148 0.199598 0.207130 0.236348 0.180978 0.236338 0.180976 0.332046 0.332049 0.00000 -5.66101344e-03 1.61547837e+00 -4.47747169e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0144 4.1061 -0.0114 4.1062 -123.3638 -143.5110 -133.2707 -0.0337 -36.6607 -0.1057 10.0180 -10.1292 0.1112 -0.0337 -36.6607 -0.1057 -0.2796 33.5717 -0.1674 2.2668 200.2857 -0.6720 0.0858 8.2042 0.3859 68.4871 -14427.8801 -2219.3276 -780.1090 -20.8608 -1267.5412 -30.8915 1.4725 200.6312 3.5365 -3441.0554 -2626.1808 -506.2119 -1.8016 -111.5316 -6.5581 0 -1037.9221689 4.101E-9 2.056E-5 7.4481618,-7.5308237,0.0826618,-0.0250263,-27.2563006,-0.0786011 C01 [X(C19H24O4)] -0.005661 1.6154784 -0.0044775 @ -0.000012917 -0.000013981 -0.000027045 0.000016751 -0.000019229 0.000026838 -0.000029578 0.000005645 0.000017747 0.000025458 0.000006157 -0.000017329 -0.000042587 0.000010953 0.000015039 -0.000027795 -0.000053705 0.000006713 0.000070071 0.000009779 -0.000038897 0.000011995 -0.000006577 0.000003581 0.000008896 -0.000011158 -0.000005845 0.000056366 0.000054402 -0.000016596 -0.000069967 0.000039178 0.000006774 0.000011120 0.000013591 -0.000021440 -0.000012892 -0.000001694 0.000029602 -0.000035801 -0.000029177 -0.000007666 0.000048648 -0.000049429 0.000020727 -0.000014176 0.000006436 0.000022633 -0.000005825 -0.000005209 -0.000005474 0.000055201 0.000017094 -0.000010100 -0.000049627 0.000036334 -0.000010854 -0.000035314 0.000010768 0.000048430 0.000029168 0.000016163 -0.000050036 -0.000005081 0.000011101 -0.000007291 0.000006736 0.000006795 0.000012211 -0.000009359 -0.000002725 0.000003805 0.000001230 -0.000008230 -0.000001014 -0.000000364 0.000009749 -0.000000938 0.000005789 0.000007392 -0.000004485 -0.000002261 0.000003275 0.000008275 -0.000001481 0.000001237 0.000002757 0.000002562 -0.000006399 0.000000696 0.000003713 -0.000006970 -0.000006453 -0.000006102 0.000007011 0.000012669 0.000007257 0.000003000 -0.000005762 -0.000000822 0.000002833 0.000012937 0.000001036 0.000002789 -0.000016764 -0.000008494 -0.000010813 0.000000405 0.000008861 -0.000006497 0.000000167 0.000000944 -0.000006876 -0.000001280 0.000007450 0.000005422 -0.000000953 -0.000002298 -0.000006907 0.000000261 -0.000008623 0.000006341 0.000002278 0.000009143 -0.000010669 0.000005556 0.000004996 -0.000009230 0.000002613 -0.000008702 -0.000012164 -0.000005371 -0.000006370 -0.000008826 -0.000001820 0.000025967 -0.000004376 -0.000002451 -0.000022920 -0.000002603 0.000003149 292.2008999999998 AuxInfo=1/0/N:8,9,10,12,11,13,14,16,15,17,22,23,20,21,6,7,18,19,5,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3/rA:47OOOOCC3C3CCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s6;s7;s10;s11;s12;s13;s1s14s16;s2s15s17;s1;s2;s3s20;s4s21;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s21;s21;s22;s22;s23;s23;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000061909 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H24O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 292.2008999999998 0 1 AuxInfo=1/0/N:8,9,10,12,11,13,14,16,15,17,22,23,20,21,6,7,18,19,5,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3/rA:47OOOOCC3C3CCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s6;s7;s10;s11;s12;s13;s1s14s16;s2s15s17;s1;s2;s3s20;s4s21;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s21;s21;s22;s22;s23;s23;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25603.inp" -scrdir="/scratch/" chk=000061909-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 000061909 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 16 16 16 16 12 12 12 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000100 0.000032 0.040204 0.013808 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.245462e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1798.5418296718 278 648 278 85 85 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 47 47 47 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 0 0 0 0 0 292.2008999999998 AuxInfo=1/0/N:8,9,10,12,11,13,14,16,15,17,22,23,20,21,6,7,18,19,5,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3/rA:47OOOOCC3C3CCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s6;s7;s10;s11;s12;s13;s1s14s16;s2s15s17;s1;s2;s3s20;s4s21;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s21;s21;s22;s22;s23;s23;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.480977 0.000000 2.996735 12.379915 0.000000 12.379717 2.997111 15.273036 0.000000 5.809180 5.809240 8.589077 8.591485 0.000000 4.263157 6.494771 7.073288 9.400411 1.549395 0.000000 6.494346 4.263228 9.398480 7.075536 1.549373 2.537859 0.000000 6.391006 6.622097 8.910153 9.354790 1.558039 2.505765 2.578164 0.000000 6.622106 6.391056 9.352315 8.913400 1.558061 2.578084 2.505851 2.515723 0.000000 3.769133 7.586739 6.455992 10.420058 2.608340 1.413089 3.733358 3.520461 2.936808 0.000000 7.587889 3.769128 10.419697 6.457786 2.608103 3.734102 1.413118 2.936854 3.519206 5.028203 0.000000 3.686268 6.421510 6.473676 9.410993 2.567214 1.424751 3.017824 3.149381 3.898208 2.423877 3.946136 0.000000 6.419828 3.686362 9.408677 6.475863 2.567413 3.017389 1.424700 3.898235 3.150617 3.944323 2.423831 3.396118 0.000000 2.501471 8.476409 5.109912 11.342653 3.912867 2.473612 4.899371 4.693437 4.350479 1.416778 6.171313 2.816079 4.939030 0.000000 8.477664 2.501499 11.343034 5.111227 3.912692 4.900147 2.473646 4.350448 4.692369 6.171007 1.416744 4.941207 2.816088 7.236956 0.000000 2.387224 7.433430 5.144773 10.406668 3.874104 2.471068 4.362562 4.407017 5.045845 2.813124 5.306426 1.403745 4.500813 2.447811 6.200496 0.000000 7.432210 2.387264 10.405333 5.146504 3.874246 4.362503 2.471045 5.045840 4.407826 5.304741 2.813039 4.501588 1.403784 6.198463 2.447766 5.512564 0.000000 1.406430 8.409558 4.295630 11.338444 4.407903 2.860082 5.154377 5.054083 5.233161 2.445687 6.287368 2.441980 5.174052 1.414067 7.250216 1.417760 6.290758 0.000000 8.409674 1.406439 11.338281 4.296886 4.407935 5.154817 2.860143 5.233180 5.053987 6.286358 2.445683 5.175717 2.442037 7.249184 1.414101 6.291964 1.417728 7.252995 0.000000 1.464837 10.617811 2.518725 13.467559 6.695930 5.167702 7.521221 7.319992 7.247180 4.312754 8.714452 4.895337 7.391316 2.897167 9.651956 3.727816 8.455882 2.454939 9.536949 0.000000 10.618072 1.464845 13.467854 2.518795 6.695779 7.521589 5.167664 7.246965 7.319642 8.713482 4.312600 7.392881 4.895356 9.650985 2.897032 8.457153 3.727810 9.537050 2.454878 11.819785 0.000000 2.426696 11.729699 1.463748 14.555492 8.114244 6.570506 8.863383 8.676325 8.747052 5.813082 9.999440 6.109303 8.693916 4.404171 10.872980 4.804923 9.666351 3.743429 10.722130 1.529126 12.915145 0.000000 11.728766 2.426811 14.554801 1.463759 8.114347 8.863534 6.570648 8.746893 8.676962 9.998255 5.813012 8.694737 6.109587 10.871411 4.404085 9.666567 4.805194 10.721282 3.743515 12.914114 1.529097 13.947789 0.000000 6.182464 7.680330 8.495353 10.420144 2.189869 2.700021 3.525678 1.104334 2.777776 3.332570 4.032190 3.454526 4.730230 4.411527 5.447874 4.494095 5.977097 4.899795 6.281849 6.964872 8.343757 8.326619 9.838495 0.000000 6.237961 6.549596 8.676033 9.348086 2.218031 2.785976 2.839770 1.104660 3.499772 3.973715 2.930568 2.893742 4.148329 4.939789 4.248633 4.100340 5.164180 4.989609 5.210027 7.318887 7.080998 8.566325 8.582515 1.783733 0.000000 7.488800 6.573972 10.007463 9.111064 2.214819 3.488137 2.875602 1.105850 2.724051 4.457012 2.846581 4.178805 4.259308 5.710257 4.192722 5.481245 5.255169 6.140420 5.232506 8.396357 7.042724 9.769482 8.556757 1.786666 1.794899 0.000000 7.680325 6.181652 10.417726 8.498291 2.189917 3.525637 2.699779 2.778329 1.104339 4.032239 3.330379 4.730150 3.455406 5.447966 4.409362 5.977046 4.494340 6.281829 4.898848 8.343997 6.963644 9.838646 8.326684 3.194713 3.775494 2.529398 0.000000 6.574725 7.488820 9.108720 10.010697 2.214797 2.875819 3.488152 2.723537 1.105859 2.847980 4.455592 4.259156 4.180087 4.194117 5.709015 5.255359 5.482155 5.233240 6.140290 7.043906 8.395822 8.557509 9.769967 2.528232 3.773879 2.981566 1.786696 0.000000 6.548879 6.238688 9.345410 8.679970 2.217974 2.839251 2.786323 3.499701 1.104666 2.928824 3.972913 4.148464 2.895567 4.247148 4.939256 5.164053 4.101820 5.209220 4.990109 7.080258 7.319262 8.582263 8.567864 3.774779 4.385640 3.774447 1.783695 1.795039 0.000000 4.652738 7.941020 7.182877 10.649135 2.836761 2.179551 4.054637 3.760645 2.549670 1.094735 5.360137 3.427001 4.263085 2.158549 6.522987 3.907550 5.634873 3.424665 6.637793 4.948045 9.073539 6.476397 10.354752 3.466222 4.459683 4.521777 3.629390 2.217594 2.435079 0.000000 7.943048 4.652715 10.649216 7.184602 2.836370 4.055638 2.179571 2.549708 3.758612 5.360807 1.094738 4.265144 3.426954 6.524175 2.158495 5.637132 3.907468 6.639616 3.424655 9.075347 4.947840 10.356481 6.476211 3.629257 2.437876 2.215174 3.463107 4.519373 4.458148 5.670600 0.000000 4.545830 5.788726 7.229961 8.781042 2.748973 2.181991 2.761389 3.102489 4.257798 3.420915 3.338263 1.096441 3.283691 3.912330 4.222297 2.159085 4.172659 3.429657 4.581936 5.852157 6.624406 6.963216 7.948301 3.667798 2.557666 4.002398 4.892850 4.772232 4.607839 4.341538 3.617466 0.000000 5.785506 4.545918 8.777498 7.232272 2.749330 2.760246 2.181921 4.257834 3.104840 3.335555 3.420865 3.282492 1.096429 4.218826 3.912328 4.170409 2.159135 4.578771 3.429697 6.621512 5.852186 7.946308 6.963556 4.892996 4.607136 4.772863 3.669916 4.004935 2.560922 3.614952 4.341487 3.504163 0.000000 2.798649 9.370231 4.954540 12.172740 4.778163 3.451723 5.822933 5.557253 4.942870 2.171006 7.136710 3.910318 5.787944 1.094535 8.204714 3.450181 7.040298 2.193073 8.163101 2.602222 10.589353 4.116409 11.779362 5.152746 5.901689 6.525953 6.043405 4.630270 4.733108 2.462000 7.492591 5.006572 4.964786 0.000000 9.372322 2.798685 12.173992 4.955331 4.777888 5.823933 3.451743 4.942781 5.555652 7.136740 2.170965 5.790561 3.910324 8.205254 1.094532 7.043036 3.450148 8.164836 2.193110 10.591063 2.602048 11.781670 4.116159 6.043225 4.734995 4.628386 5.149841 6.524046 5.900650 7.491598 2.461915 4.968619 5.006568 9.193900 0.000000 2.563777 7.671095 4.964762 10.618263 4.751594 3.468224 5.041959 5.153957 6.031558 3.907382 5.808421 2.185058 5.144707 3.430682 6.563288 1.094385 5.972604 2.166406 6.639190 4.024960 8.622792 4.797328 9.770525 5.302511 4.650457 6.200688 6.906971 6.289542 6.168520 5.001651 6.118962 2.506438 4.916394 4.346521 7.322386 0.000000 7.668948 2.563838 10.616524 4.966360 4.751789 5.041638 3.468183 6.031540 5.155242 5.806239 3.907306 5.145065 2.185064 6.560454 3.430660 5.971968 1.094393 6.637172 2.166379 8.620615 4.025040 9.769691 4.797757 6.907037 6.168341 6.289573 5.303340 6.202190 4.652522 6.116262 5.001578 4.918297 2.506455 7.318682 4.346520 6.388525 0.000000 2.121871 11.052500 2.769695 13.936859 6.610255 5.147311 7.630248 7.086849 7.053487 4.166454 8.820989 5.063939 7.663688 2.818628 9.877381 4.047540 8.839243 2.728310 9.886648 1.113114 12.221511 2.189639 13.394090 6.576704 7.159853 8.139347 8.144210 6.688042 6.982609 4.668764 9.078262 6.066763 6.919050 2.340693 10.799983 4.487607 9.100637 0.000000 2.120551 10.402476 3.454134 13.161544 6.699781 5.214644 7.455285 7.526555 7.083920 4.231448 8.732927 5.121439 7.153091 2.871951 9.612172 4.091565 8.180250 2.769057 9.365602 1.111699 11.680640 2.168383 12.716324 7.230132 7.642684 8.565522 8.183835 6.925526 6.753924 4.732438 9.197959 6.117792 6.271919 2.376373 10.606880 4.517842 8.235682 1.801880 0.000000 11.054079 2.121858 13.938170 2.769785 6.611588 7.632004 5.148801 7.055278 7.087443 8.821288 4.167860 7.666736 5.065144 9.877705 2.819808 8.841950 4.048345 9.888105 2.729103 12.222709 1.113119 13.396175 2.189656 8.145775 6.985754 6.688927 6.576403 8.139714 7.160806 9.077594 4.670191 6.923482 6.067914 10.799506 2.341659 9.104231 4.488144 12.536055 12.085360 0.000000 10.402445 2.120538 13.161568 3.454097 6.697750 7.454315 5.212811 7.081415 7.524219 8.730963 4.229499 7.153512 5.120001 9.610541 2.870304 8.180806 4.090516 9.365156 2.767988 11.680362 1.111697 12.717085 2.168248 8.181456 6.752484 6.921592 7.226728 8.562897 7.641341 9.195128 4.730363 6.273486 6.116420 10.604663 2.374893 8.237329 4.517256 12.083875 11.641295 1.801883 0.000000 2.600047 11.422262 2.043424 14.185960 8.339052 6.792900 8.909149 8.989121 9.061941 6.176680 10.010247 6.182115 8.617622 4.809600 10.762603 4.830697 9.461795 3.960916 10.512118 2.165465 12.611791 1.101981 13.559846 8.765601 8.810755 10.085192 10.138051 9.000858 8.840839 6.921363 10.442027 6.944673 7.886213 4.669337 11.664131 4.654607 9.481572 3.094480 2.558860 13.173219 12.401744 0.000000 3.373940 12.529190 2.133279 15.310336 8.838023 7.313364 9.637288 9.452883 9.320742 6.402766 10.834924 7.001128 9.414484 4.989614 11.722426 5.756430 10.402543 4.576570 11.525299 2.150451 13.761606 1.112983 14.774172 9.047919 9.432944 10.528297 10.423533 9.066389 9.086255 6.926722 11.213798 7.910829 8.591302 4.476426 12.664403 5.842223 10.451652 2.568734 2.406754 14.227065 13.620517 1.800248 0.000000 11.419996 2.600106 14.184225 2.043440 8.338054 8.908147 6.791943 9.060339 8.989064 10.007969 6.175623 8.617120 6.181460 10.759843 4.808789 9.460635 4.830290 10.509965 3.960415 12.609543 2.165422 13.558741 1.101980 10.136563 8.839306 8.998720 8.765012 10.085017 8.811832 10.439337 6.920160 7.886825 6.944065 11.660669 4.668572 9.480970 4.654570 13.169953 12.399742 3.094473 2.558741 13.094690 14.383841 0.000000 12.528158 3.373999 15.309440 2.133246 8.837591 9.637046 7.313058 9.319958 9.452887 10.833515 6.402251 9.414895 7.001042 11.720732 4.989173 10.402483 5.756427 11.524296 4.576411 13.760489 2.150411 14.773990 1.112987 10.422747 9.085976 9.064855 9.047327 10.528044 9.433921 11.211869 6.926040 8.592742 7.910805 12.662050 4.475835 10.452204 5.842463 14.224950 13.619683 2.568778 2.406514 14.384707 15.635880 1.800247 0.000000 3.258725 12.663337 0.990870 15.594859 8.472903 7.000957 9.420609 8.683731 9.165559 6.311861 10.443813 6.527418 9.546873 5.010048 11.460499 5.292341 10.633148 4.374307 11.549374 2.662437 13.732463 2.022957 14.886821 8.158726 8.499428 9.761060 10.222768 8.813629 9.227378 6.960241 10.595814 7.326787 8.926507 4.780757 12.282654 5.244822 10.917514 2.492450 3.653461 14.132147 13.430839 2.877430 2.478773 14.582646 15.633611 0.000000 12.664232 3.259072 15.595730 0.990869 8.476408 9.423579 7.004257 9.169491 8.687783 10.445168 6.314636 9.550295 6.530440 11.461154 5.012065 10.635604 5.294606 11.550624 4.376033 13.733183 2.662485 14.888428 2.022946 10.226547 9.231725 8.817511 8.162525 9.765088 8.503899 10.596651 6.963021 8.931170 7.329932 12.282412 4.782088 10.920386 5.246721 14.131837 13.431852 2.492528 3.653405 14.585285 15.635385 2.877425 2.478738 15.860324 0.000000 C19H24O4 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 0 0 0 0 0 292.2008999999998 AuxInfo=1/0/N:8,9,10,12,11,13,14,16,15,17,22,23,20,21,6,7,18,19,5,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3/rA:47OOOOCC3C3CCC3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s6;s7;s10;s11;s12;s13;s1s14s16;s2s15s17;s1;s2;s3s20;s4s21;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s20;s20;s21;s21;s22;s22;s23;s23;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5076473 0.0803677 0.0738545 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= 17391 NPrTT= 88126 LenC2= 13585 LenP2D= 42130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.57D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 255 255 255 255 255 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1037.52159985682 -1037.61513523142 -0.093535374603 -1037.87321071752 -0.258075486098 -1037.89396939192 -0.020758674396 -1037.91800295601 -0.024033564095 -1037.92199604259 -0.003993086580 -1037.92209158981 -0.000095547222 -1037.92210883326 -0.000017243447 -1037.92212107464 -0.000012241373 -1037.92212619884 -0.000005124203 -1037.92212538521 0.000000813627 -1037.92212649947 -0.000001114260 -1037.92212652685 -0.000000027375 -1037.92212652738 -0.000000000538 -1037.92212652742 -0.000000000039 -1037.92212652742 0.000000000002 -1037.92212653 16 1.032777301939e+03 -6.018020301261e+03 2.148779043123e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 254296 IEndB= 254296 NGot= 402653184 MDV= 402493091 LenX= 402493091 LenY= 402415366 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652432 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 4.34D+02 1.06D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 1.08D+02 1.67D+00. 141 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 4.97D-01 5.42D-02. 141 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 1.48D-04 9.02D-04. 78 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 1.58D-08 1.11D-05. 8 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 2.50D-12 2.02D-07. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 2.39D-15 5.49D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 653 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.020 0.043 197.398 -22.641 -0.022 173.974 452.838 0.114 359.386 -56.269 -0.069 342.027 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6205.400S Sat Jun 3 08:25:38 2017 -18.78932 -18.78932 -18.76053 -18.76053 -9.96282 -9.96282 -9.96018 -9.96018 -9.95306 -9.95306 -9.92386 -9.90514 -9.90513 -9.90448 -9.90448 -9.90278 -9.90277 -9.89931 -9.89931 -9.89834 -9.89834 -9.88400 -9.88399 -0.96851 -0.96851 -0.92747 -0.92747 -0.78522 -0.77004 -0.73542 -0.70345 -0.69615 -0.67457 -0.67395 -0.65334 -0.64340 -0.61769 -0.58325 -0.58276 -0.56277 -0.54099 -0.53786 -0.53142 -0.49673 -0.48763 -0.48674 -0.45332 -0.44762 -0.43994 -0.43298 -0.42752 -0.41861 -0.41516 -0.40403 -0.39923 -0.39464 -0.38166 -0.38153 -0.37298 -0.37248 -0.36607 -0.36424 -0.35601 -0.35163 -0.34668 -0.33646 -0.32831 -0.32747 -0.31718 -0.31511 -0.30033 -0.29772 -0.28966 -0.28610 -0.28064 -0.27549 -0.26996 -0.26533 -0.26326 -0.22563 -0.22150 -0.22144 -0.22140 -0.19221 -0.18318 -0.03894 -0.03139 -0.02545 -0.01980 0.03740 0.03765 0.05360 0.05457 0.07562 0.08407 0.09158 0.09272 0.09381 0.09451 0.09947 0.11010 0.11938 0.12007 0.12226 0.12426 0.12821 0.13647 0.13863 0.15310 0.15885 0.16126 0.16182 0.16488 0.16596 0.17050 0.17482 0.17679 0.18292 0.18828 0.18904 0.19248 0.19423 0.19583 0.20231 0.20537 0.20960 0.21450 0.22578 0.23224 0.23941 0.24552 0.26521 0.26920 0.28006 0.28387 0.28827 0.29124 0.29450 0.29863 0.30292 0.30783 0.31137 0.31357 0.31653 0.32320 0.33167 0.33324 0.34208 0.34329 0.34948 0.35276 0.35738 0.35769 0.36744 0.37489 0.38081 0.38629 0.38894 0.39499 0.40311 0.40930 0.41249 0.41272 0.41779 0.42932 0.43342 0.44021 0.44288 0.44954 0.45771 0.45931 0.47013 0.47200 0.48195 0.49584 0.50411 0.51315 0.52435 0.53258 0.54506 0.54608 0.58337 0.58926 0.60441 0.60712 0.62476 0.63244 0.64472 0.64821 0.65308 0.66124 0.66406 0.67727 0.69525 0.72812 0.74707 0.76176 0.76416 0.77944 0.78288 0.81575 0.81650 0.82466 0.82673 0.85884 0.86286 0.86771 0.88278 0.88749 0.91080 0.91104 0.92007 0.92348 0.92913 0.95259 0.96630 0.96970 0.97785 0.97979 1.02064 1.02466 1.02474 1.05993 1.06178 1.06329 1.06699 1.07199 1.08463 1.09728 1.10018 1.10184 1.10980 1.11618 1.13512 1.15831 1.16139 1.16960 1.17070 1.19340 1.23382 1.24420 1.24827 1.26489 1.27242 1.31368 1.35746 1.36958 1.45929 1.48020 1.51113 1.52320 1.63336 1.63424 1.81305 1.81870 22.29279 22.37552 22.47114 22.47170 22.55557 22.56490 22.58505 22.58526 22.59115 22.59407 22.60905 22.63056 22.65860 22.68765 22.72912 22.73838 22.75836 22.79364 22.80083 41.47223 41.47229 41.56972 41.57033 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 43 44 45 46 47 O O O O C C C 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 H H H H -0.250121 -0.250104 -0.421206 -0.421226 0.030714 0.451380 0.451450 -0.756111 -0.756127 -0.433387 -0.433193 -0.363486 -0.363595 -0.380059 -0.380090 -0.390891 -0.390792 0.331387 0.331372 -0.276072 -0.276050 -0.334491 -0.334482 0.234359 0.229896 0.207571 0.234372 0.207621 0.229843 0.242346 0.242197 0.248003 0.248074 0.237998 0.238006 0.251377 0.251362 0.199566 0.207136 0.199581 0.207117 0.236352 0.180981 0.236343 0.180978 0.332050 0.332051 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 22 23 O O O O C C C C C C C C C C C C C C C C C C C -0.250121 -0.250104 -0.089157 -0.089176 0.030714 0.451380 0.451450 -0.084286 -0.084291 -0.191041 -0.190996 -0.115482 -0.115521 -0.142061 -0.142084 -0.139514 -0.139431 0.331387 0.331372 0.130629 0.130649 0.082842 0.082839 0.00000 3.34486850e-04 1.61545693e+00 1.61232548e-03 3.11019996e+02 4.26494177e-02 1.97398150e+02 -2.26413156e+01 -2.19986993e-02 1.73974134e+02 -8.3734 -2.3072 -0.0009 0.0003 0.0006 7.3691 19.8319 20.3403 36.2725 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4466 20.3340 36.2014 39.2088 49.4290 67.0901 72.7123 100.6350 105.7367 111.6975 134.9367 148.0122 158.3726 202.2550 203.7448 213.7419 227.9783 266.0378 277.1430 285.4116 290.4664 306.5021 322.9518 332.9197 334.7474 372.7562 410.0280 412.1180 422.7827 422.8836 464.4951 468.4128 473.9317 514.6178 548.0336 571.9927 583.2661 632.0297 633.1155 647.8784 729.9770 740.8374 742.1531 778.3608 800.1392 811.8003 812.9063 840.8408 842.1389 864.2052 864.4954 900.1645 900.9006 913.7198 930.4274 939.4922 942.0183 971.0129 973.2818 1000.1855 1001.7669 1006.9792 1017.4224 1017.7182 1036.0471 1036.4477 1083.2268 1083.2519 1087.0526 1108.9694 1112.0714 1124.6650 1156.6936 1167.8966 1167.9517 1183.1732 1186.0233 1225.9814 1226.9971 1229.8954 1245.8218 1254.1315 1254.2349 1307.5580 1308.1432 1320.1332 1320.1891 1361.4322 1364.2642 1375.1089 1376.4387 1377.8911 1390.7484 1390.9076 1395.5170 1416.0201 1417.1793 1454.3588 1454.3732 1463.1205 1465.5948 1467.0147 1472.6319 1483.7330 1487.5985 1500.1695 1501.2680 1578.7856 1581.5132 1621.8815 1623.9355 2924.7032 2924.7772 2948.9217 2949.0020 2975.7844 2979.3032 2986.7542 2986.7787 3071.1711 3073.8824 3082.6654 3084.2803 3091.9273 3091.9456 3126.9471 3127.2273 3139.4030 3139.4661 3160.2212 3160.3734 3164.8993 3164.9604 3557.4139 3557.4409 3.8408 5.8815 3.3853 5.2990 6.3351 3.5010 3.8882 4.7611 3.2643 3.2914 3.0912 2.4260 5.0129 1.9258 3.5883 2.2937 3.0673 1.3044 1.9887 1.4094 2.6541 1.1898 2.7879 2.6051 3.0786 3.7858 2.9595 3.0331 3.9686 4.2013 3.2741 3.0465 3.5356 3.0477 2.5420 2.6519 3.4573 6.8704 6.5080 4.6304 3.4778 3.7620 3.0950 4.1265 2.7686 1.3822 1.4814 1.5312 1.5301 2.9098 2.8984 3.0736 3.0560 2.2304 1.4968 1.3520 1.4555 1.3502 1.3519 1.8194 2.9826 1.7601 1.8173 1.7948 2.2649 2.2850 2.9898 2.9872 2.0060 1.7800 2.1061 1.3543 2.1155 1.1809 1.1805 1.5063 1.4132 2.2780 2.3643 3.7310 3.2160 1.1449 1.1399 1.2801 1.3033 1.2647 1.2659 3.4207 2.6321 1.2631 1.4172 1.6995 1.2986 1.3115 1.2073 3.5925 3.6239 1.0801 1.0801 1.0768 1.1262 1.0997 1.0676 1.0776 1.0512 2.2029 2.3882 7.0006 7.0760 6.3146 6.3933 1.0567 1.0567 1.0706 1.0705 1.0348 1.0356 1.1037 1.1037 1.0996 1.0997 1.0998 1.0995 1.0927 1.0927 1.0887 1.0889 1.0864 1.0864 1.0946 1.0947 1.0956 1.0955 1.0663 1.0663 0.0009 0.0014 0.0026 0.0048 0.0091 0.0093 0.0121 0.0284 0.0215 0.0242 0.0332 0.0313 0.0741 0.0464 0.0878 0.0617 0.0939 0.0544 0.0900 0.0676 0.1319 0.0659 0.1713 0.1701 0.2033 0.3099 0.2932 0.3035 0.4180 0.4427 0.4162 0.3938 0.4679 0.4756 0.4498 0.5112 0.6930 1.6170 1.5370 1.1451 1.0919 1.2165 1.0044 1.4730 1.0443 0.5367 0.5768 0.6378 0.6394 1.2804 1.2762 1.4674 1.4614 1.0971 0.7634 0.7031 0.7610 0.7501 0.7545 1.0723 1.7635 1.0515 1.1084 1.0952 1.4324 1.4462 2.0670 2.0652 1.3967 1.2898 1.5346 1.0093 1.6676 0.9490 0.9488 1.2424 1.1712 2.0173 2.0972 3.3252 2.9409 1.0610 1.0566 1.2895 1.3140 1.2986 1.2999 3.7355 2.8863 1.4072 1.5820 1.9011 1.4799 1.4950 1.3853 4.2441 4.2883 1.3461 1.3461 1.3581 1.4252 1.3944 1.3641 1.3978 1.3706 2.9209 3.1713 10.2809 10.4275 9.7867 9.9337 5.3255 5.3259 5.4852 5.4854 5.3991 5.4158 5.8010 5.8011 6.1108 6.1218 6.1574 6.1627 6.1549 6.1550 6.2720 6.2740 6.3086 6.3089 6.4410 6.4418 6.4655 6.4655 7.9502 7.9504 3.2118 0.0614 5.5616 0.5080 0.2071 3.3636 1.8570 1.2953 6.0900 9.5972 0.2862 48.5437 0.0024 9.6181 47.8591 119.0366 0.5354 6.9576 150.5606 5.7048 25.5613 11.8212 1.1254 14.2735 0.5767 0.2798 1.3582 0.0766 0.0197 2.2051 12.6933 2.9476 3.1048 0.2206 22.6525 25.3289 35.8322 0.0537 0.1325 6.4701 14.1761 2.1194 1.7372 2.8985 6.5510 18.6947 10.4201 53.1883 33.6241 2.6738 57.5112 134.7106 11.1945 4.2699 3.4637 0.1742 0.3963 0.0974 0.9540 0.0170 35.1607 6.3806 143.2402 0.4275 69.5059 0.2063 0.1389 22.1491 17.5520 15.3042 1.8346 5.8459 5.7779 53.6832 2.2775 291.8734 40.9878 27.4185 251.9994 46.1901 42.1111 30.3341 5.3790 0.5782 0.1800 2.7320 14.6465 15.0425 1.6215 43.0944 53.3446 2.5521 30.4612 2.8612 11.6418 11.0574 4.5562 6.0372 7.0940 19.7429 69.9253 17.2066 4.0553 1.2310 15.6586 207.2381 55.8132 13.9861 14.9844 71.0911 14.0032 32.6047 20.1057 217.0168 4.9138 26.2714 30.1224 50.5240 62.3498 7.2144 66.3816 43.7784 38.5481 16.4389 22.3924 0.6882 27.4974 19.2856 11.0862 34.6910 7.7146 3.4077 1.5932 8.0076 4.8605 8 8 8 8 6 6 6 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 1 1 1 1 -0.01 0.03 -0.04 -0.01 -0.03 -0.04 -0.07 0.04 0.14 -0.07 -0.04 0.14 0.01 0.00 -0.04 0.00 0.01 -0.05 0.00 -0.01 -0.05 0.02 0.03 -0.01 0.02 -0.03 -0.01 0.04 -0.05 0.02 0.04 0.05 0.02 -0.05 0.08 -0.12 -0.06 -0.08 -0.12 0.04 -0.05 0.02 0.04 0.05 0.02 -0.06 0.09 -0.11 -0.06 -0.09 -0.11 -0.01 0.02 -0.04 -0.01 -0.02 -0.04 0.05 -0.07 0.07 0.06 0.07 0.07 0.04 -0.06 0.08 0.04 0.06 0.08 0.02 0.03 -0.01 0.03 0.06 -0.03 0.02 0.03 0.01 0.02 -0.03 -0.01 0.02 -0.03 0.01 0.03 -0.06 -0.03 0.08 -0.10 0.07 0.08 0.10 0.07 -0.09 0.13 -0.17 -0.09 -0.13 -0.17 0.08 -0.10 0.08 0.08 0.10 0.08 -0.10 0.14 -0.16 -0.10 -0.14 -0.17 0.03 -0.07 0.18 0.14 -0.15 0.03 0.03 0.07 0.18 0.14 0.15 0.03 0.06 -0.04 -0.05 0.11 -0.14 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