Gaussian 09 GINC-KIMIK2120 CBGUSER 000162184 EM64L-G09RevD.01 4-Sep-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 204.13729999999993 0 1 AuxInfo=1/0/N:14,15,13,9,7,6,16,12,10,8,11,5,4,3,2,1/E:(1,2)/rA:40OOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;s4;s5;s6;s7s8;s5;s1;s2s11;s8;s10;s10;s3s11;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7422.inp" -scrdir="/scratch/" chk=000162184.chk nprocshared=8 mem=21GB #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 000162184 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 16 16 16 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 4 11 4 12 16 40 5 6 7 10 17 8 18 19 9 20 21 9 13 22 23 24 14 15 25 12 16 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1.4393 1.4311 1.4393 1.4269 1.4197 0.9724 1.5445 1.5383 1.5369 1.5321 1.0997 1.5348 1.0976 1.0985 1.5272 1.0945 1.0924 1.5329 1.528 1.0979 1.0968 1.0978 1.5252 1.5253 1.0964 1.5087 1.5141 1.0955 1.0957 1.0932 1.0951 1.0953 1.0951 1.0945 1.0964 1.095 1.0891 1.0991 1.0903 1.095 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 16 1 1 1 2 2 5 4 4 4 7 7 10 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 9 9 13 7 7 7 8 8 23 5 5 5 14 14 15 1 1 1 12 12 16 2 2 2 11 11 27 8 8 8 29 29 30 10 10 10 32 32 33 10 10 10 35 35 36 3 3 3 11 11 38 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 12 40 2 5 6 5 6 6 7 10 17 10 17 17 8 18 19 18 19 19 9 20 21 20 21 21 9 13 22 13 22 22 8 23 24 23 24 24 14 15 25 15 25 25 12 16 26 16 26 26 11 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 11 38 39 38 39 39 105.4831 104.5592 107.0968 109.1787 110.3526 107.5197 110.2319 109.1233 110.3775 111.0424 112.7776 107.3775 109.6051 108.4188 107.4406 112.3139 109.7781 109.3766 109.1345 110.2102 105.8207 111.772 111.3371 112.9674 107.0762 106.2164 107.1099 110.6151 110.6361 108.7 110.6254 108.4763 107.6942 111.8679 109.3207 109.0859 109.892 109.854 106.6787 110.4072 110.4082 109.5247 110.7863 106.7458 108.8812 103.9119 110.4617 106.9412 113.8819 111.3649 109.9182 102.948 108.356 110.5688 112.6168 113.2112 108.9294 110.7451 111.3685 110.7451 108.0167 107.8104 108.0201 112.7595 109.8646 111.5189 106.5169 108.7302 107.1805 116.6348 108.373 113.0599 104.793 109.6018 103.1556 108.9957 107.5702 108.7705 110.9884 111.0482 109.3758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 11 11 11 4 4 4 12 12 12 4 4 4 40 40 40 1 1 1 2 2 2 6 6 6 1 1 1 2 2 2 5 5 5 4 4 4 10 10 10 17 17 17 4 4 4 7 7 7 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 13 13 13 22 22 22 6 6 6 9 9 9 22 22 22 5 5 5 15 15 15 25 25 25 5 5 5 14 14 14 25 25 25 1 1 1 16 16 16 26 26 26 1 1 1 12 12 12 26 26 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 4 4 4 11 11 11 4 4 4 12 12 12 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 2 5 6 12 16 26 1 5 6 11 27 28 11 38 39 7 10 17 7 10 17 7 10 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 14 15 25 14 15 25 14 15 25 9 13 22 9 13 22 9 13 22 8 23 24 8 23 24 8 23 24 7 23 24 7 23 24 7 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 2 27 28 2 27 28 2 27 28 3 38 39 3 38 39 3 38 39 -4.7766 116.5253 -123.0398 25.3091 147.8292 -92.582 -19.0384 -140.4137 98.2158 33.756 -85.7187 154.9686 179.9669 -59.6122 58.7575 173.6588 -62.8741 55.2915 -65.6673 57.7998 175.9654 54.9535 178.4206 -63.4138 -176.0661 62.3255 -53.3695 65.6349 -55.9735 -171.6685 -55.647 -177.2554 67.0497 -55.2536 -174.9554 64.474 179.4804 59.7786 -60.792 62.4826 -57.2193 -177.7899 174.312 -62.8388 57.0473 -61.4275 61.4216 -178.6922 56.1835 179.0326 -61.0812 55.2458 178.1902 -63.7531 177.221 -59.8346 58.2221 -66.9792 55.9652 174.0219 55.176 177.1289 -66.5671 177.3548 -60.6923 55.6117 -68.4487 53.5041 169.8081 -54.5034 -176.1279 66.797 -177.454 60.9215 -56.1536 64.6309 -56.9937 -174.0688 178.4338 -61.3444 58.8817 -58.6278 61.594 -178.1799 59.7646 179.9864 -59.7875 73.9398 -167.4151 -48.7258 -48.6883 69.9568 -171.3539 -167.0919 -48.4468 70.2425 -45.1007 -162.9762 83.3181 77.5268 -40.3487 -154.0544 -165.3738 76.7506 -36.955 -37.1647 79.3124 -156.5605 -157.399 -40.9219 83.2052 77.6222 -165.9007 -41.7736 63.0507 -55.2443 -177.14 179.5286 61.2337 -60.662 -54.7246 -173.0195 65.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 10440 NPrTT= 51768 LenC2= 9804 LenP2D= 32271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.25D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00260 0.00328 0.00396 0.00449 0.00501 0.00528 0.00572 0.00662 0.01087 0.01317 0.01894 0.02032 0.03451 0.03591 0.03733 0.03879 0.04372 0.04437 0.04509 0.04580 0.04769 0.04838 0.04873 0.04947 0.05112 0.05183 0.05342 0.05427 0.05486 0.05526 0.05546 0.05575 0.05595 0.05678 0.05775 0.05973 0.06069 0.06251 0.07284 0.07898 0.08131 0.08168 0.08265 0.08675 0.08967 0.09380 0.10629 0.11043 0.11210 0.11540 0.12782 0.13454 0.14470 0.15124 0.15708 0.15918 0.15995 0.15999 0.16000 0.16001 0.16019 0.16059 0.16141 0.16269 0.16371 0.16902 0.17686 0.19363 0.19712 0.20426 0.20558 0.22106 0.27250 0.27521 0.28288 0.28610 0.28935 0.29383 0.29436 0.29664 0.30100 0.30649 0.30993 0.32351 0.33709 0.33825 0.33866 0.33925 0.33937 0.33975 0.34054 0.34071 0.34123 0.34152 0.34188 0.34214 0.34222 0.34230 0.34240 0.34278 0.34302 0.34348 0.34414 0.34593 0.34663 0.34911 0.35346 0.36501 0.37482 0.39781 0.40256 0.43601 0.52761 RFO step: Lambda=-3.43809638D-08. 1 2 0.00053915 0.00000025 0.00000054 0.00000050 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.82285 2.80324 2.80998 2.77874 2.77374 1.86943 2.92442 2.91217 2.93402 2.95149 2.10220 2.92724 2.09270 2.09436 2.92152 2.09172 2.09140 2.92691 2.91532 2.09827 2.09377 2.09989 2.92813 2.92723 2.09528 2.92019 2.88001 2.09397 2.09976 2.08085 2.09043 2.09283 2.09092 2.09264 2.09029 2.09042 2.09113 2.09122 2.08335 2.09673 2.10452 1.89966 1.85343 1.91536 1.84011 1.92921 1.88318 1.92132 1.92633 1.95964 1.91270 1.99741 1.80923 2.00225 1.87082 1.85557 1.96347 1.90268 1.88448 1.92819 1.91548 1.86651 1.94982 1.90767 1.90968 1.92130 1.90472 1.86884 1.91604 1.93812 1.87538 1.95452 1.87912 1.89789 1.94558 1.92036 1.91474 1.91383 1.90276 1.86473 1.92320 1.99748 1.85249 1.92320 1.87220 1.88959 1.80322 1.92636 1.90322 1.98475 1.93850 1.90476 1.80838 1.93608 1.87198 1.94374 1.98464 1.91537 1.93983 1.93496 1.94501 1.87973 1.88166 1.87992 1.94285 1.93330 1.94285 1.87463 1.88499 1.88250 1.94194 1.92031 1.94029 1.87277 1.88785 1.89878 1.87405 1.95698 1.92310 1.89726 1.90659 1.90500 0.06678 2.14257 -1.99174 0.30329 2.43131 -1.75965 -0.43510 -2.51613 1.59417 0.62089 -1.46657 2.72510 -2.87982 -0.79697 1.32860 3.05345 -0.95221 1.06093 -1.20391 1.07361 3.08675 0.94964 -3.05602 -1.04288 -3.09030 1.04779 -0.97399 1.19065 -0.95445 -2.97622 -0.96009 -3.10519 1.15622 -0.97379 -3.10449 1.13738 3.03447 0.90378 -1.13754 0.97872 -1.15198 3.08989 2.64797 -1.45650 0.62636 -1.40241 0.77631 2.85917 0.66198 2.84069 -1.35963 0.94825 3.11909 -1.09055 3.07897 -1.03338 1.04017 -1.15026 1.02058 3.09413 1.00444 3.13160 -1.10491 3.12729 -1.02874 1.01794 -1.10961 1.01755 3.06422 -0.96775 -3.09867 1.14859 -3.12904 1.02322 -1.01270 1.06871 -1.06222 -3.09814 3.11436 -1.07872 1.01507 -1.01996 1.07015 -3.11925 1.05441 -3.13866 -1.04488 1.07931 -3.11930 -1.02480 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0.00001 0.00000 -0.00001 0.00005 -0.00003 0.00009 -0.00007 -0.00004 0.00004 -0.00001 -0.00002 0.00002 0.00007 0.00002 0.00011 -0.00015 -0.00008 -0.00003 -0.00004 0.00008 0.00018 0.00004 -0.00022 0.00005 0.00005 0.00007 0.00007 -0.00012 -0.00011 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00002 0.00001 -0.00007 0.00000 0.00002 0.00002 0.00003 -0.00001 -0.00008 0.00003 0.00004 -0.00001 -0.00018 0.00000 0.00003 -0.00002 0.00011 0.00006 -0.00032 -0.00022 -0.00023 0.00017 0.00035 0.00010 0.00033 0.00028 0.00038 -0.00023 -0.00037 -0.00031 0.00021 0.00007 0.00016 0.00012 0.00027 0.00014 0.00023 0.00037 0.00025 0.00008 0.00022 0.00009 -0.00026 -0.00024 -0.00024 -0.00030 -0.00028 -0.00028 -0.00026 -0.00023 -0.00024 0.00022 0.00028 0.00025 0.00011 0.00018 0.00015 0.00004 0.00011 0.00008 -0.00016 0.00005 0.00000 -0.00004 0.00017 0.00012 0.00007 0.00028 0.00023 0.00014 0.00012 0.00009 -0.00003 -0.00004 -0.00008 0.00007 0.00005 0.00002 -0.00031 -0.00025 -0.00034 -0.00033 -0.00027 -0.00036 -0.00031 -0.00025 -0.00034 0.00013 0.00013 0.00014 0.00013 0.00013 0.00014 0.00015 0.00015 0.00015 -0.00007 -0.00007 -0.00006 -0.00009 -0.00008 -0.00007 -0.00006 -0.00005 -0.00004 -0.00020 -0.00018 -0.00019 -0.00038 -0.00035 -0.00037 -0.00025 -0.00023 -0.00024 0.00011 0.00005 0.00012 0.00026 0.00021 0.00028 0.00010 0.00005 0.00011 0.00002 0.00014 -0.00004 -0.00001 0.00012 -0.00007 0.00011 0.00023 0.00005 0.00109 0.00121 0.00109 0.00114 0.00126 0.00114 0.00116 0.00128 0.00116 2.82266 2.80315 2.80999 2.77858 2.77375 1.86943 2.92436 2.91217 2.93403 2.95154 2.10220 2.92723 2.09271 2.09437 2.92155 2.09172 2.09140 2.92690 2.91533 2.09826 2.09380 2.09989 2.92815 2.92720 2.09530 2.92019 2.88013 2.09401 2.09980 2.08088 2.09043 2.09283 2.09093 2.09263 2.09030 2.09043 2.09111 2.09125 2.08337 2.09672 2.10448 1.89967 1.85344 1.91532 1.84017 1.92919 1.88325 1.92139 1.92619 1.95960 1.91273 1.99741 1.80904 2.00233 1.87088 1.85556 1.96342 1.90252 1.88457 1.92829 1.91547 1.86654 1.94989 1.90767 1.90964 1.92121 1.90474 1.86889 1.91602 1.93813 1.87538 1.95451 1.87917 1.89786 1.94567 1.92029 1.91470 1.91387 1.90276 1.86471 1.92321 1.99755 1.85251 1.92331 1.87205 1.88952 1.80319 1.92632 1.90330 1.98494 1.93854 1.90455 1.80843 1.93613 1.87205 1.94381 1.98453 1.91526 1.93982 1.93495 1.94500 1.87975 1.88166 1.87994 1.94287 1.93332 1.94278 1.87463 1.88500 1.88253 1.94197 1.92030 1.94021 1.87280 1.88789 1.89878 1.87387 1.95698 1.92313 1.89724 1.90671 1.90505 0.06645 2.14235 -1.99197 0.30347 2.43166 -1.75955 -0.43477 -2.51586 1.59455 0.62065 -1.46694 2.72479 -2.87961 -0.79690 1.32876 3.05358 -0.95195 1.06107 -1.20368 1.07398 3.08700 0.94971 -3.05581 -1.04279 -3.09056 1.04755 -0.97423 1.19035 -0.95472 -2.97650 -0.96035 -3.10542 1.15598 -0.97358 -3.10421 1.13763 3.03459 0.90396 -1.13739 0.97876 -1.15187 3.08996 2.64781 -1.45646 0.62636 -1.40244 0.77648 2.85929 0.66204 2.84097 -1.35940 0.94839 3.11922 -1.09046 3.07894 -1.03342 1.04009 -1.15019 1.02064 3.09415 1.00413 3.13135 -1.10525 3.12695 -1.02901 1.01758 -1.10993 1.01729 3.06388 -0.96761 -3.09854 1.14873 -3.12891 1.02335 -1.01256 1.06886 -1.06207 -3.09799 3.11429 -1.07878 1.01501 -1.02005 1.07006 -3.11933 1.05435 -3.13871 -1.04492 1.07911 -3.11948 -1.02498 -1.14171 0.94289 3.03738 3.08825 -1.11034 0.98416 -1.18569 3.02426 0.91970 0.99318 -1.08005 3.09857 3.03557 0.96234 -1.14222 -0.56342 1.51892 -2.58957 -2.65177 -0.56944 1.60527 1.47486 -2.72599 -0.55129 1.40109 -0.71951 -2.79674 -2.86507 1.29752 -0.77972 -0.69013 -2.81073 1.39522 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000008 0.003731 0.000539 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.809023e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 4 11 4 12 16 40 5 6 7 10 17 8 18 19 9 20 21 9 13 22 23 24 14 15 25 12 16 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1.4938 1.4834 1.487 1.4704 1.4678 0.9893 1.5475 1.5411 1.5526 1.5619 1.1124 1.549 1.1074 1.1083 1.546 1.1069 1.1067 1.5489 1.5427 1.1104 1.108 1.1112 1.5495 1.549 1.1088 1.5453 1.524 1.1081 1.1111 1.1011 1.1062 1.1075 1.1065 1.1074 1.1061 1.1062 1.1066 1.1066 1.1025 1.1095 1.1137 -DE/DX = -0.0001|-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|-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 4 4 16 1 1 1 2 2 5 4 4 4 7 7 10 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 9 9 13 7 7 7 8 8 23 5 5 5 14 14 15 1 1 1 12 12 16 2 2 2 11 11 27 8 8 8 29 29 30 10 10 10 32 32 33 10 10 10 35 35 36 3 3 3 11 11 38 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 11 12 40 2 5 6 5 6 6 7 10 17 10 17 17 8 18 19 18 19 19 9 20 21 20 21 21 9 13 22 13 22 22 8 23 24 23 24 24 14 15 25 15 25 25 12 16 26 16 26 26 11 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 11 38 39 38 39 39 108.8424 106.1935 109.7419 105.4306 110.5355 107.8985 110.0837 110.3705 112.2792 109.5898 114.443 103.6612 114.7206 107.1903 106.3163 112.4985 109.0153 107.973 110.4772 109.749 106.9429 111.7165 109.3014 109.4168 110.0825 109.1325 107.0767 109.7809 111.0462 107.4513 111.9859 107.6655 108.7413 111.4733 110.0284 109.7063 109.6546 109.0203 106.8414 110.191 114.447 106.1399 110.1914 107.269 108.2658 103.3168 110.3724 109.0464 113.718 111.0681 109.1348 103.6123 110.9294 107.2564 111.368 113.7118 109.7423 111.1439 110.8648 111.4411 107.7009 107.8113 107.7116 111.3171 110.7702 111.3172 107.4082 108.0017 107.8596 111.2649 110.0256 111.1703 107.3019 108.1659 108.7922 107.3752 112.1268 110.1855 108.7048 109.2397 109.1483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 11 11 11 4 4 4 12 12 12 4 4 4 40 40 40 1 1 1 2 2 2 6 6 6 1 1 1 2 2 2 5 5 5 4 4 4 10 10 10 17 17 17 4 4 4 7 7 7 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 13 13 13 22 22 22 6 6 6 9 9 9 22 22 22 5 5 5 15 15 15 25 25 25 5 5 5 14 14 14 25 25 25 1 1 1 16 16 16 26 26 26 1 1 1 12 12 12 26 26 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 4 4 4 11 11 11 4 4 4 12 12 12 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 2 5 6 12 16 26 1 5 6 11 27 28 11 38 39 7 10 17 7 10 17 7 10 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 14 15 25 14 15 25 14 15 25 9 13 22 9 13 22 9 13 22 8 23 24 8 23 24 8 23 24 7 23 24 7 23 24 7 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 2 27 28 2 27 28 2 27 28 3 38 39 3 38 39 3 38 3.826 122.7601 -114.1185 17.3774 139.3038 -100.8207 -24.9293 -144.1639 91.3395 35.5742 -84.0284 156.1369 -165.0016 -45.663 76.1229 174.95 -54.5577 60.7868 -68.9791 61.5132 176.8576 54.4103 -175.0973 -59.7529 -177.0612 60.0338 -55.8055 68.2193 -54.6857 -170.5249 -55.0093 -177.9143 66.2464 -55.7942 -177.8742 65.1669 173.8626 51.7825 -65.1763 56.0763 -66.0037 177.0374 151.7176 -83.4513 35.8879 -80.3519 44.4792 163.8184 37.9284 162.7595 -77.9012 54.3309 178.7109 -62.4838 176.4118 -59.2082 59.5971 -65.9049 58.4751 177.2804 57.5502 179.4274 -63.3066 179.1804 -58.9425 58.3235 -63.5761 58.3011 175.5671 -55.4477 -177.5408 65.8095 -179.2807 58.6262 -58.0235 61.2325 -60.8606 -177.5103 178.4396 -61.8059 58.1592 -58.4396 61.315 -178.72 60.4134 -179.8321 -59.867 61.8399 -178.7227 -58.7165 -65.3937 54.0438 174.05 176.9582 -63.6043 56.4019 -67.9411 173.2744 52.6882 56.8898 -61.8948 177.5191 173.9201 55.1355 -65.4507 -32.2826 87.0194 -148.3688 -151.935 -32.6329 91.9789 84.4968 -156.2011 -31.5893 80.2138 -41.2941 -160.3038 -164.222 74.2701 -44.7397 -39.6084 -161.1163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.13729999999993 AuxInfo=1/0/N:14,15,13,9,7,6,16,12,10,8,11,5,4,3,2,1/E:(1,2)/rA:40OOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;s4;s5;s6;s7s8;s5;s1;s2s11;s8;s10;s10;s3s11;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.346167 0.000000 2.846319 4.650938 0.000000 1.439345 1.439316 4.240379 0.000000 2.450193 2.448375 5.114763 1.544475 0.000000 2.402298 2.426640 5.035310 1.538274 2.531054 0.000000 3.804033 3.002387 6.570466 2.540128 1.536945 2.947649 0.000000 3.783255 2.998896 6.513613 2.552391 2.976809 1.534799 2.534956 0.000000 4.259084 3.576860 7.100227 2.970476 2.536891 2.522303 1.527210 1.532879 0.000000 3.006416 2.954893 5.091380 2.562222 1.532101 3.910718 2.507936 4.397492 3.878083 0.000000 1.431129 2.297150 2.389038 2.284652 3.368327 3.388057 4.625842 4.648308 5.250121 3.454717 0.000000 2.315733 1.426866 3.755212 2.267180 3.539912 3.145192 4.373518 4.070119 4.876764 3.813554 1.508718 0.000000 4.918418 4.390902 7.468727 3.898688 4.376448 2.518653 3.882438 1.528048 2.516910 5.857106 5.840325 5.268159 0.000000 4.351403 4.392679 6.300410 3.899740 2.510609 5.039793 2.968903 5.293671 4.367616 1.525195 4.924496 5.334981 6.662548 0.000000 3.676543 2.663578 5.592771 3.049391 2.510710 4.432223 2.968915 4.718266 4.375032 1.525299 3.607794 3.492396 6.245838 2.510766 0.000000 2.419841 3.655921 1.419724 3.572827 4.742199 4.321175 6.040748 5.721731 6.500735 4.863503 1.514102 2.533454 6.693795 6.267056 5.073570 0.000000 2.635029 3.372446 5.139694 2.146960 1.099748 2.761784 2.154009 3.338809 2.782015 2.137003 3.835301 4.295508 4.507329 2.683994 3.445733 5.018861 0.000000 2.668983 2.648462 4.880916 2.171122 3.484344 1.097637 3.941484 2.159820 3.468673 4.721628 3.346933 2.930292 2.747733 5.978507 5.062933 3.990674 3.766350 0.000000 2.591802 3.368787 5.039488 2.166596 2.820647 1.098464 3.377431 2.174186 2.826016 4.240426 3.845015 3.965579 2.733811 5.195645 5.067516 4.595125 2.601435 1.751813 0.000000 4.620227 4.013044 7.291412 3.499111 2.187302 3.927516 1.094505 3.456329 2.124144 2.764063 5.481327 5.360830 4.636850 2.613899 3.354980 6.902332 2.487314 4.966925 4.175207 0.000000 4.207248 2.764264 6.897855 2.859911 2.205856 3.372311 1.092393 2.793425 2.111279 2.795505 4.731090 4.181593 4.186995 3.380803 2.649755 6.197682 3.088193 4.190693 4.060439 1.759200 0.000000 4.122365 2.689631 6.768622 2.811185 3.368663 2.154403 2.798075 1.097887 2.149827 4.573943 4.678149 3.774102 2.135431 5.568157 4.528683 5.799516 4.005935 2.463357 3.067965 3.778856 2.611545 0.000000 5.304490 4.324759 8.149811 3.958166 3.480186 3.473994 2.154917 2.167189 1.096778 4.659199 6.205539 5.671880 2.765847 4.978907 4.958991 7.485296 3.783764 4.300224 3.829661 2.448754 2.387212 2.461386 0.000000 4.454231 4.320338 7.211385 3.396350 2.822919 2.818562 2.152640 2.167445 1.097768 4.206486 5.644071 5.519446 2.727536 4.501202 5.012743 6.793927 2.620753 3.814376 2.679881 2.412081 3.019938 3.060735 1.760434 0.000000 2.656602 3.271278 4.228119 2.779785 2.161524 4.209869 3.461787 5.013175 4.687309 1.096381 2.979903 3.741627 6.423771 2.119405 2.147308 4.219179 2.466708 4.895822 4.419710 3.763940 3.806097 5.247214 5.571502 4.902176 0.000000 2.040090 2.707080 2.604952 2.776644 3.412473 4.139664 4.721703 5.279124 5.623161 3.005852 1.095510 2.163478 6.595941 4.392278 3.082240 2.150075 3.914611 4.289151 4.570226 5.433498 4.788440 5.283431 6.551669 6.021466 2.354527 0.000000 2.757411 2.054523 4.041803 2.712675 4.179320 3.047271 4.889032 3.973708 5.072360 4.729068 2.179010 1.095653 4.918521 6.235842 4.492594 2.700139 4.837021 2.462373 3.870226 5.944211 4.725116 3.657391 5.834479 5.694519 4.685656 3.080641 0.000000 3.273463 2.080193 4.250377 3.208308 4.272690 4.165442 4.998839 4.915732 5.648993 4.241005 2.184380 1.093238 6.142578 5.722547 3.551852 3.018733 5.129455 3.944240 5.033192 5.932608 4.612114 4.443211 6.343781 6.386185 4.169461 2.447628 1.781227 0.000000 5.861928 5.050091 8.485630 4.715156 5.005011 3.476910 4.195839 2.172491 2.758401 6.430140 6.734416 6.039553 1.095129 7.105803 6.705918 7.669957 5.198150 3.745744 3.754353 4.818426 4.368690 2.474861 2.554394 3.051118 7.120893 7.429958 5.723601 6.820310 0.000000 5.053318 4.997421 7.523779 4.212787 4.550474 2.790962 4.195629 2.180393 2.791558 6.079939 6.158276 5.834431 1.095254 6.764076 6.708912 6.928141 4.411570 3.131096 2.553409 4.813152 4.737081 3.062554 3.153632 2.549266 6.571410 6.906477 5.516737 6.795677 1.772244 0.000000 5.069103 4.544453 7.378560 4.207955 5.004134 2.761797 4.697884 2.172457 3.474946 6.445115 5.837110 5.169372 1.095084 7.412938 6.732413 6.502754 5.192575 2.535968 3.057654 5.557430 4.892219 2.474987 3.761139 3.748200 6.909855 6.711995 4.605513 6.023889 1.769788 1.772245 0.000000 5.071594 4.674851 7.230607 4.345783 2.905699 5.345898 2.772351 5.285845 4.180265 2.194448 5.632303 5.790602 6.626470 1.094454 2.711372 7.056322 3.222153 6.319155 5.595350 2.155293 3.014893 5.467166 4.564385 4.415227 3.051946 5.163211 6.657330 6.120892 6.905548 6.801452 7.449510 0.000000 4.940081 5.059821 6.479207 4.695685 3.453938 5.963157 4.015152 6.314138 5.447797 2.159769 5.305513 5.828894 7.713850 1.096353 2.835093 6.565603 3.626033 6.838269 6.127942 3.663212 4.296733 6.527369 6.042601 5.593714 2.372651 4.577553 6.812664 6.075596 8.174449 7.826970 8.424584 1.755586 0.000000 4.463436 4.926846 6.391638 4.130463 2.688263 5.073888 3.214647 5.381486 4.372815 2.179584 5.283068 5.853001 6.611626 1.095041 3.469229 6.518515 2.399268 6.069939 4.997238 2.742395 3.908656 5.856355 5.040621 4.233256 2.539079 4.856175 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0.51852 0.24548 0.51888 0.27860 0.51468 0.25454 0.52162 0.25913 0.52044 0.25605 0.52025 0.24477 0.52022 0.27720 0.51896 0.28708 0.52310 0.23645 0.52077 0.24500 0.52073 0.27197 0.51878 0.24411 0.51574 0.26687 0.51547 0.27206 0.51623 0.27015 0.51703 0.25709 0.51594 0.26484 0.51664 0.26637 0.51913 0.24334 0.51740 0.28133 0.52177 0.23664 0.52001 0.27936 0.52266 0.28815 0.50040 0.15295 -1.7434 -1.8169 -1.5700 2.9674 -86.1400 -97.0958 -102.0646 8.7732 6.0196 0.6495 8.9602 -1.9957 -6.9644 8.7732 6.0196 0.6495 -93.2117 -15.4957 1.7275 -24.2437 -39.2205 -6.6516 -5.0211 -5.6551 1.8857 5.3840 -2361.5017 -1914.1568 -542.5531 219.1995 -89.3216 33.9930 9.1141 -1.4454 5.5455 -739.7961 -536.1319 -410.7214 -37.0012 -24.9132 15.1017 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 0 204.13729999999993 AuxInfo=1/0/N:14,15,13,9,7,6,16,12,10,8,11,5,4,3,2,1/E:(1,2)/rA:40OOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;s4;s5;s6;s7s8;s5;s1;s2s11;s8;s10;s10;s3s11;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.371605 0.000000 3.062387 4.771094 0.000000 1.493786 1.486978 4.488995 0.000000 2.499618 2.487242 5.428310 1.547537 0.000000 2.453814 2.486214 5.233226 1.541055 2.564763 0.000000 3.859005 3.045366 6.864792 2.533115 1.552614 2.963142 0.000000 3.854243 3.088817 6.727462 2.569291 3.024819 1.549028 2.557771 0.000000 4.320328 3.658512 7.370855 2.970242 2.564576 2.534235 1.546001 1.548855 0.000000 3.009700 3.064613 5.354653 2.614299 1.561861 3.976588 2.622639 4.518214 3.980446 0.000000 1.483411 2.370597 2.411052 2.421410 3.549924 3.433569 4.795446 4.736282 5.383942 3.676044 0.000000 2.375807 1.470446 3.801972 2.364925 3.651265 3.177792 4.466728 4.125527 4.961825 4.006664 1.545300 0.000000 5.000422 4.484392 7.661970 3.930637 4.449205 2.548699 3.934574 1.542720 2.562822 5.987112 5.896950 5.299960 0.000000 4.168491 4.574107 6.312150 3.898661 2.551658 5.050632 3.310106 5.482038 4.600369 1.549500 5.010209 5.519669 6.836322 0.000000 4.011375 3.158753 6.137320 3.406527 2.615608 4.786539 3.045442 5.055852 4.546412 1.549026 4.226668 4.136765 6.592333 2.541129 0.000000 2.469259 3.712218 1.467798 3.651662 4.886912 4.252399 6.151480 5.682963 6.529496 5.090001 1.524037 2.570067 6.586249 6.301410 5.727999 0.000000 2.664229 3.394127 5.492753 2.108451 1.112435 2.717119 2.160798 3.305572 2.740058 2.157121 3.993705 4.380553 4.497554 2.570921 3.511640 5.128823 0.000000 2.684058 2.684376 4.967285 2.171008 3.512321 1.107408 3.962987 2.196830 3.503308 4.778204 3.294799 2.895643 2.796854 5.971373 5.476594 3.806121 3.723076 0.000000 2.633088 3.422951 5.272002 2.158049 2.836450 1.108287 3.384698 2.188145 2.821722 4.249545 3.883135 4.004760 2.780064 5.060518 5.330389 4.514525 2.527812 1.780444 0.000000 4.670323 4.036757 7.606019 3.493102 2.184474 3.972009 1.106892 3.517117 2.188726 2.807790 5.652337 5.447681 4.744429 2.975019 3.183220 7.033689 2.523478 5.015194 4.217976 0.000000 4.203347 2.735884 7.088979 2.808477 2.185844 3.360110 1.106723 2.821102 2.176355 2.912518 4.831887 4.204164 4.247012 3.842436 2.766391 6.252609 3.081207 4.176370 4.051983 1.780309 0.000000 4.166879 2.743046 6.925159 2.804460 3.379890 2.159630 2.781216 1.110355 2.162315 4.686857 4.738561 3.796897 2.171086 5.822278 4.890485 5.754571 3.957724 2.497264 3.083700 3.789937 2.587526 0.000000 5.384055 4.434302 8.429697 3.979919 3.523756 3.497734 2.188845 2.186546 1.107978 4.800164 6.363676 5.780625 2.797564 5.326242 5.132915 7.532137 3.759384 4.351155 3.832773 2.522559 2.503776 2.496734 0.000000 4.486114 4.386237 7.477948 3.373366 2.836413 2.811351 2.187118 2.180728 1.111213 4.255823 5.747547 5.585638 2.784114 4.593262 5.109804 6.782620 2.551978 3.829807 2.644341 2.515258 3.095615 3.081741 1.782084 0.000000 2.463071 3.091718 4.352085 2.643888 2.152110 4.106057 3.515088 4.975073 4.711805 1.108772 2.944918 3.632766 6.404108 2.156469 2.169213 4.258106 2.561509 4.733076 4.324541 3.848865 3.782335 5.156314 5.634111 4.929465 0.000000 2.121597 2.840937 2.491379 3.011443 3.750459 4.286011 5.063098 5.494140 5.916125 3.396498 1.108082 2.201563 6.774716 4.656021 3.800936 2.158161 4.248181 4.308654 4.707501 5.778725 5.049948 5.455343 6.876412 6.288013 2.499664 0.000000 2.872572 2.136388 4.101003 2.831192 4.299752 3.094324 4.972996 4.016875 5.144789 4.926309 2.207677 1.111146 4.926282 6.409654 5.137610 2.675014 4.919262 2.447230 3.932351 6.031205 4.740023 3.672020 5.920156 5.752254 4.595501 3.100525 0.000000 3.317585 2.082154 4.260031 3.283819 4.357053 4.196357 5.069240 4.966433 5.722992 4.424746 2.229125 1.101140 6.174671 5.956010 4.193189 3.134701 5.204815 3.925136 5.071608 5.986440 4.609417 4.459311 6.445651 6.445460 4.048446 2.450448 1.809350 0.000000 5.957319 5.158928 8.694325 4.758418 5.086943 3.518054 4.257657 2.198827 2.816829 6.587119 6.817816 6.089908 1.106208 7.370505 7.040274 7.589873 5.201108 3.808916 3.805996 4.936953 4.455831 2.526244 2.596720 3.129456 7.133679 7.645733 5.742354 6.868887 0.000000 5.137705 5.096327 7.744977 4.246989 4.631003 2.822157 4.260919 2.196251 2.835882 6.192003 6.218418 5.876685 1.107477 6.856638 7.012334 6.815014 4.406487 3.177331 2.597454 4.943226 4.812622 3.100780 3.175754 2.601323 6.576136 7.094087 5.538600 6.839653 1.787506 0.000000 5.150062 4.635995 7.517341 4.249767 5.082201 2.801267 4.754220 2.202771 3.530849 6.579065 5.855896 5.176781 1.106467 7.569127 7.144905 6.343075 5.188425 2.593384 3.120935 5.663963 4.943788 2.527280 3.810513 3.808403 6.857799 6.829416 4.586442 6.036625 1.787948 1.787838 0.000000 4.905899 4.983423 7.299662 4.340681 2.826918 5.310791 3.039278 5.434943 4.301341 2.207890 5.819273 6.121790 6.732551 1.107377 2.848275 7.167245 2.857574 6.318885 5.338475 2.362862 3.592799 5.771640 4.840177 4.288893 3.093645 5.558896 6.958445 6.556986 7.116644 6.757111 7.576342 0.000000 4.844525 5.236122 6.580452 4.744096 3.521991 6.017060 4.283114 6.499514 5.651711 2.200020 5.465883 6.049403 7.893395 1.106133 2.747758 6.724813 3.625612 6.873529 6.066727 3.908907 4.654295 6.754871 6.336526 5.691639 2.524692 4.900743 7.026905 6.335040 8.424530 7.945622 8.593999 1.784024 0.000000 4.073725 4.997077 6.094288 4.035810 2.800999 5.021805 3.742023 5.606605 4.770422 2.207003 5.106219 5.831807 6.828964 1.106203 3.512481 6.226037 2.369481 5.943426 4.794431 3.463100 4.485356 6.129174 5.589580 4.520241 2.485447 4.845748 6.634103 6.410566 7.446495 6.679720 7.556143 1.790843 1.788223 0.000000 4.829422 3.747794 7.176837 3.969570 2.954113 5.152245 2.823339 5.099193 4.342713 2.206208 5.182376 4.924137 6.590998 2.777781 1.106578 6.700795 3.816743 5.937678 5.701235 2.686512 2.440001 4.901848 4.717361 4.951524 3.100268 4.859189 5.838598 4.989863 6.876512 7.033672 7.253743 2.635582 3.042281 3.825927 0.000000 4.632756 4.011957 6.299378 4.303432 3.558961 5.760462 4.114635 6.137207 5.628701 2.190461 4.661323 4.743470 7.674837 2.799411 1.106627 6.084534 4.330255 6.397495 6.255343 4.130106 3.855720 5.966421 6.213340 6.132964 2.473042 3.990553 5.815078 4.637859 8.144032 8.070044 8.201348 3.239881 2.549235 3.785771 1.782561 0.000000 3.802068 2.427298 5.855432 3.129256 2.834245 4.482110 3.211078 4.757172 4.556507 2.201901 3.736785 3.329862 6.291122 3.509907 1.102460 5.238794 3.879962 4.998152 5.210565 3.653328 2.663035 4.396100 5.130901 5.280664 2.555706 3.408154 4.318255 3.242289 6.748791 6.848064 6.707115 3.842082 3.785178 4.374272 1.789029 1.796124 0.000000 2.565990 3.924445 2.147638 3.640424 4.992228 3.827314 6.165601 5.289692 6.279326 5.502313 2.153681 2.925245 5.973874 6.677020 6.277596 1.109541 5.101125 3.224238 3.968319 7.097835 6.360433 5.473470 7.278943 6.449450 4.788524 3.051842 2.667540 3.707164 7.020656 6.125126 5.637319 7.465576 7.241429 6.498292 7.164257 6.776284 5.800866 0.000000 3.404166 4.087975 2.126680 4.380618 5.675185 4.962101 6.833787 6.278522 7.228461 5.812756 2.163678 2.703140 7.158826 7.116356 6.211850 1.113662 6.054630 4.376115 5.376449 7.756257 6.777452 6.177875 8.166711 7.599041 5.001901 2.626026 2.672097 2.933615 8.113775 7.508113 6.803626 7.967808 7.474620 7.151995 7.188729 6.510447 5.574051 1.811614 0.000000 3.816234 5.594583 0.989259 5.249841 6.245351 5.798942 7.669775 7.324987 8.051903 6.268312 3.270051 4.566026 8.115875 7.168591 7.107848 2.028301 6.214774 5.428157 5.738006 8.427806 7.938021 7.573034 9.118588 8.092708 5.278030 3.467498 4.681440 5.047055 9.180610 8.131788 7.886877 8.152812 7.454937 6.859428 8.135735 7.282002 6.822523 2.348092 2.504458 0.000000 0.5997795 0.4092360 0.2915832 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= 204 204 204 204 204 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 10440 NPrTT= 51768 LenC2= 9753 LenP2D= 31855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.35D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -734.027544053050 -734.133580531819 -0.106036478769 -734.430574084163 -0.296993552345 -734.436967275490 -0.006393191327 -734.441977637413 -0.005010361923 -734.442070391928 -0.000092754515 -734.442079191585 -0.000008799657 -734.441886688160 0.000192503426 -734.441887514305 -0.000000826145 -734.441887505921 0.000000008384 -734.441887664244 -0.000000158323 -734.441887668843 -0.000000004600 -734.441887669528 -0.000000000685 -734.441887669555 -0.000000000027 -734.441887669578 -0.000000000023 -734.441887670 15 7.320050136486e+02 -4.294269232654e+03 1.537804788783e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953610. IVT= 151334 IEndB= 151334 NGot= 2818572288 MDV= 2582183239 LenX= 2582183239 LenY= 2582139534 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.85903328e-01 -7.14829647e-01 -6.17693076e-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 8 8 8 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 -0.002552687 -0.005638193 0.017812993 0.013488436 0.004874004 -0.014962199 -0.004236990 0.022845927 0.021818643 0.048964551 -0.005565515 0.027564219 0.002124633 0.003982274 -0.008679212 0.001149315 -0.000550929 -0.002192267 0.011104393 -0.010952372 0.004890728 0.004620007 -0.002195585 0.006066407 -0.000238283 -0.001125258 0.000297396 0.003691407 -0.003332743 -0.004445224 -0.033041166 0.000183968 0.001765415 -0.012364301 -0.009871985 -0.017858263 -0.000490850 -0.002113698 -0.002523263 -0.002427442 0.009024267 0.002418830 -0.019091175 0.029034284 -0.010961851 0.006440816 -0.006681551 -0.006365060 0.000107374 -0.004556541 0.005859940 -0.005646751 -0.004221673 -0.003107851 0.000717328 0.001883400 0.006298291 -0.000438989 0.007867504 0.002410710 -0.005268212 0.002997029 -0.007173616 -0.002322543 0.002298604 -0.007346025 0.006995160 -0.000932744 -0.002743079 0.001043680 -0.002887170 0.008370638 -0.007153822 -0.002893122 0.003039961 -0.007863955 0.007789001 -0.005699253 -0.006216878 -0.010896920 0.000078472 0.000758235 0.003816875 -0.005794987 0.006968475 -0.000686957 -0.002227439 0.000592848 -0.000456851 0.007399413 -0.002594540 -0.007283733 -0.001623080 0.006001764 0.000243448 -0.002574157 -0.003633772 0.005882240 -0.000233622 0.002769565 -0.001121196 0.007247620 0.005394946 -0.006183255 -0.000342822 -0.000262955 0.010618606 -0.000285351 -0.000447282 -0.006968732 -0.003277634 0.009119078 -0.011019619 -0.006527274 -0.002057668 -0.000239113 -0.015453522 -0.013701750 -0.004965977 0.009057376 0.048964551 0.009567412 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -734.472754247728 -734.472773026571 -0.000018778843 -734.472773081179 -0.000000054608 -734.472773228909 -0.000000147730 -734.472773255438 -0.000000026529 -734.472773258509 -0.000000003071 -734.472773258568 -0.000000000059 -734.472773258604 -0.000000000036 -734.472773259 8 7.307416570952e+02 -4.229095540530e+03 1.506068465791e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953610. IVT= 151334 IEndB= 151334 NGot= 2818572288 MDV= 2582183239 LenX= 2582183239 LenY= 2582139534 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= 21736 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.768150 -18.762049 -18.757878 -9.990226 -9.954644 -9.953171 -9.952870 -9.893721 -9.890769 -9.886178 -9.886033 -9.882642 -9.880855 -9.877429 -9.868783 -9.861139 -0.976843 -0.929551 -0.889270 -0.758606 -0.714698 -0.708633 -0.662162 -0.648930 -0.613358 -0.600130 -0.595933 -0.544102 -0.542180 -0.519068 -0.491866 -0.483179 -0.467392 -0.445178 -0.429037 -0.409002 -0.404925 -0.397302 -0.391185 -0.384784 -0.377791 -0.361754 -0.356463 -0.352736 -0.346595 -0.337609 -0.332142 -0.325092 -0.314668 -0.310091 -0.297760 -0.291043 -0.288007 -0.283754 -0.276375 -0.274973 -0.265460 -0.262775 -0.256726 -0.248569 -0.223723 -0.212861 -0.196862 0.031044 0.043768 0.060357 0.079529 0.085418 0.102561 0.104546 0.106425 0.113832 0.116309 0.122066 0.127567 0.133021 0.137832 0.141742 0.146876 0.149692 0.151567 0.156837 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22.474020 22.564722 22.578510 22.597499 22.612356 22.623243 22.662439 22.670538 22.688733 22.712771 22.724334 22.738454 41.477406 41.583218 41.615835 29.116762 29.119016 29.116442 15.960273 15.958337 15.959009 15.957701 15.959160 15.956662 15.955120 15.959210 15.957589 15.957112 15.956865 15.956863 15.956719 2.238063 2.543406 2.770135 1.370480 1.425921 1.493862 1.391821 1.611600 1.656743 1.439692 1.352458 1.512665 1.388628 1.698258 1.260996 1.358119 1.396947 1.334164 1.297169 1.270740 1.327990 1.135255 1.078040 1.258909 1.258322 1.090702 1.193507 1.257251 1.139021 1.176370 1.286983 1.046810 1.226472 1.290174 1.741644 1.362069 1.184459 1.991816 1.647889 1.569939 1.494935 1.395867 1.525791 1.393260 2.197850 2.238646 2.246149 1.560582 1.837004 2.020213 1.253288 1.186657 1.369347 1.224906 1.307354 1.216357 1.444175 1.424474 1.254982 1.221867 1.261891 1.290460 1.156774 1.559533 1.423561 1.150033 1.271450 1.126392 1.205814 1.366097 1.194154 1.226307 1.157885 1.333673 1.159377 1.198008 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57.383544 57.393930 57.395400 105.852413 105.842514 105.840517 7.307416570952D+02 PT3161S Mon Sep 4 12:18:31 2017 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 O O O 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 -0.241740 -0.259484 -0.418420 0.285772 -0.083311 -0.546322 -0.489931 0.022632 -0.470677 -0.039724 -0.038185 -0.406942 -0.760442 -0.788669 -0.756392 -0.393307 0.236005 0.202521 0.230779 0.219259 0.223514 0.234983 0.202577 0.193963 0.240456 0.234236 0.207303 0.237117 0.217385 0.212471 0.213619 0.225877 0.219218 0.216989 0.237536 0.201271 0.241586 0.200634 0.189189 0.346656 0.00000 -9.95317 -9.95287 -9.89372 -9.89077 -9.88618 -9.88603 -9.88264 -9.88085 -9.87743 -9.86878 -9.86114 -0.97684 -0.92955 -0.88927 -0.75861 -0.71470 -0.70863 -0.66216 -0.64893 -0.61336 -0.60013 -0.59593 -0.54410 -0.54218 -0.51907 -0.49187 -0.48318 -0.46739 -0.44518 -0.42904 -0.40900 -0.40492 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76815 -18.76205 -18.75788 -9.99023 -9.95464 -9.95317 -9.95287 -9.89372 -9.89077 -9.88618 -9.88603 -9.88264 -9.88085 -9.87743 -9.86878 -9.86114 -0.97684 -0.92955 -0.88927 -0.75861 -0.71470 -0.70863 -0.66216 -0.64893 -0.61336 -0.60013 -0.59593 -0.54410 -0.54218 -0.51907 -0.49187 -0.48318 -0.46739 -0.44518 -0.42904 -0.40900 -0.40492 -0.39730 -0.39119 -0.38478 -0.37779 -0.36175 -0.35646 -0.35274 -0.34659 -0.33761 -0.33214 -0.32509 -0.31467 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13242 0.85925 0.94381 0.95008 0.92946 1.35919 1.10999 0.17016 0.46761 0.36686 1.13242 0.85927 0.94403 0.94242 1.06069 1.29774 1.04279 0.29791 0.42899 0.28375 1.13237 0.85948 0.94643 0.91677 1.15610 1.12017 1.15683 0.36958 0.42107 0.36697 1.17470 0.81359 0.75875 0.53709 0.78179 0.94996 0.67676 -0.04014 0.09197 0.00163 1.17433 0.81396 0.72183 0.61030 0.86042 0.85641 0.90462 -0.01109 -0.03367 0.09523 1.17429 0.81404 0.72383 0.64034 0.88121 0.87666 0.91118 0.10391 0.15237 0.23421 1.17427 0.81417 0.71983 0.65117 0.86292 0.88772 0.91420 0.11467 0.14380 0.20241 1.17433 0.81417 0.72373 0.53814 0.84665 0.85978 0.90687 -0.00324 -0.01779 0.12869 1.17431 0.81417 0.72129 0.64754 0.89191 0.85835 0.90354 0.17261 0.06961 0.19471 1.17434 0.81408 0.72136 0.59216 0.90812 0.84554 0.85307 0.14736 0.02081 0.00250 1.17445 0.81401 0.75017 0.51775 0.82226 0.94320 0.78500 0.02219 0.15041 0.02452 1.17440 0.81412 0.74609 0.62409 0.73134 0.92338 0.93810 0.07704 0.16520 0.18132 1.17426 0.81429 0.72418 0.71372 0.90701 0.88572 0.91007 0.21670 0.17837 0.22749 1.17427 0.81427 0.72492 0.70147 0.90836 0.89232 0.89710 0.22332 0.19670 0.20612 1.17425 0.81430 0.72366 0.70249 0.91270 0.91810 0.87470 0.22714 0.24071 0.15792 1.17441 0.81421 0.74433 0.62817 0.85782 0.87498 0.85531 0.12177 0.14673 0.14289 0.51263 0.29933 0.51467 0.28449 0.51020 0.26534 0.51534 0.28582 0.51360 0.25384 0.51479 0.25968 0.51476 0.28427 0.51284 0.30047 0.51609 0.25546 0.51306 0.25204 0.51459 0.29141 0.51473 0.24991 0.51091 0.27308 0.51048 0.28073 0.51131 0.27653 0.51168 0.28400 0.51135 0.27350 0.51192 0.27090 0.51276 0.27626 0.51183 0.28720 0.50954 0.23404 0.51080 0.28215 0.51363 0.29683 0.48983 0.16408 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 O O O 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 -0.288844 -0.290015 -0.445767 0.253899 0.007664 -0.512052 -0.485167 0.028665 -0.448043 -0.079346 -0.003960 -0.375073 -0.751810 -0.738860 -0.745959 -0.360626 0.188046 0.200843 0.224461 0.198835 0.232562 0.225527 0.200970 0.186683 0.228450 0.234900 0.193995 0.235366 0.216003 0.208782 0.212164 0.204318 0.215150 0.217176 0.210982 0.200974 0.256421 0.207051 0.189545 0.346090 0.00000 -3.74433608e-01 -1.06044826e+00 -2.43347035e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9517 -2.6954 -0.6185 2.9246 -91.3583 -95.6497 -100.5469 10.0225 3.2406 -0.9278 4.4933 0.2020 -4.6952 10.0225 3.2406 -0.9278 -50.1063 -19.7187 14.7016 -26.0025 -45.5079 7.0279 -15.9305 -11.4529 4.8336 10.3187 -2661.9193 -2086.3398 -565.0350 201.8733 -100.4373 14.6807 12.6762 6.8475 9.9662 -766.1547 -512.8359 -449.2660 -49.6384 -17.7160 20.0959 0 -734.4727733 6.093E-9 1.627E-5 3.3406437,0.1501457,-3.4907894,7.4515039,2.409285,-0.6898067 C01 [X(C13H24O3)] -0.3744336 -1.0604483 -0.243347 @ 0.000039196 -0.000004270 -0.000039373 -0.000034208 -0.000037332 -0.000005871 -0.000000941 0.000035080 -0.000009567 -0.000070888 0.000019432 0.000032833 0.000027254 -0.000011217 -0.000015937 0.000021799 -0.000008136 -0.000002493 -0.000003904 0.000003498 0.000001637 -0.000005151 0.000009888 0.000007739 -0.000007849 -0.000025464 0.000001330 0.000017371 0.000012655 -0.000030878 0.000034510 0.000010156 0.000002997 0.000071248 0.000049747 0.000018681 -0.000002264 -0.000012174 0.000004785 0.000008332 0.000003641 0.000008180 0.000007681 0.000007144 -0.000000564 -0.000031354 -0.000016208 0.000000661 -0.000012882 -0.000012122 0.000002326 -0.000021428 0.000005517 -0.000000803 -0.000000537 -0.000002739 0.000005074 0.000006697 -0.000011269 0.000007680 0.000000006 -0.000005868 0.000001205 -0.000003043 -0.000010024 0.000001332 0.000005473 -0.000002867 -0.000002311 0.000000773 -0.000004234 0.000003172 -0.000005016 0.000005837 0.000005586 -0.000016286 0.000014217 0.000001336 -0.000008836 -0.000009859 -0.000010919 -0.000011005 0.000000534 -0.000005882 -0.000006206 -0.000007992 0.000000844 -0.000008354 -0.000004204 0.000004859 -0.000011346 -0.000007122 0.000001090 0.000004524 -0.000002404 0.000001122 0.000010064 0.000005230 -0.000004592 0.000002343 -0.000005526 0.000001247 0.000004213 -0.000005628 0.000001044 0.000005230 0.000006185 -0.000000569 0.000002054 -0.000006903 0.000001935 -0.000004917 0.000009559 0.000005269 0.000000805 0.000008302 0.000002253 -0.000003158 0.000006942 0.000003542 204.13729999999993 AuxInfo=1/0/N:14,15,13,9,7,6,16,12,10,8,11,5,4,3,2,1/E:(1,2)/rA:40OOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;s4;s5;s6;s7s8;s5;s1;s2s11;s8;s10;s10;s3s11;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000162184 EM64L-G09RevD.01 4-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C13H24O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:14,15,13,9,7,6,16,12,10,8,11,5,4,3,2,1/E:(1,2)/rA:40OOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;s4;s5;s6;s7s8;s5;s1;s2s11;s8;s10;s10;s3s11;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26017.inp" -scrdir="/scratch/" chk=000162184-Freq.chk nprocshared=8 mem=21GB #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 000162184 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 16 16 16 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 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 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 (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| 0.000481 0.000106 0.120348 0.027318 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.426393e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1257.8125954930 208 480 208 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 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 0 204.13729999999993 AuxInfo=1/0/N:14,15,13,9,7,6,16,12,10,8,11,5,4,3,2,1/E:(1,2)/rA:40OOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;s4;s5;s6;s7s8;s5;s1;s2s11;s8;s10;s10;s3s11;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.371605 0.000000 3.062388 4.771094 0.000000 1.493786 1.486978 4.488995 0.000000 2.499619 2.487243 5.428311 1.547538 0.000000 2.453814 2.486214 5.233226 1.541055 2.564763 0.000000 3.859005 3.045367 6.864792 2.533115 1.552614 2.963142 0.000000 3.854243 3.088817 6.727462 2.569291 3.024819 1.549029 2.557771 0.000000 4.320328 3.658512 7.370855 2.970242 2.564576 2.534235 1.546002 1.548854 0.000000 3.009700 3.064614 5.354653 2.614299 1.561860 3.976588 2.622639 4.518214 3.980446 0.000000 1.483411 2.370597 2.411052 2.421411 3.549925 3.433569 4.795447 4.736283 5.383942 3.676044 0.000000 2.375807 1.470445 3.801973 2.364926 3.651265 3.177791 4.466728 4.125526 4.961824 4.006665 1.545300 0.000000 5.000421 4.484392 7.661970 3.930636 4.449205 2.548699 3.934575 1.542721 2.562821 5.987113 5.896950 5.299960 0.000000 4.168492 4.574108 6.312150 3.898661 2.551658 5.050633 3.310106 5.482038 4.600369 1.549500 5.010210 5.519669 6.836322 0.000000 4.011375 3.158754 6.137321 3.406528 2.615608 4.786539 3.045442 5.055852 4.546412 1.549027 4.226668 4.136765 6.592334 2.541129 0.000000 2.469259 3.712218 1.467799 3.651662 4.886913 4.252399 6.151480 5.682963 6.529495 5.090001 1.524037 2.570068 6.586249 6.301411 5.727999 0.000000 2.664229 3.394127 5.492753 2.108450 1.112435 2.717119 2.160798 3.305572 2.740058 2.157121 3.993705 4.380553 4.497554 2.570922 3.511641 5.128823 0.000000 2.684057 2.684375 4.967285 2.171007 3.512321 1.107408 3.962988 2.196830 3.503308 4.778204 3.294799 2.895642 2.796854 5.971372 5.476594 3.806120 3.723075 0.000000 2.633088 3.422952 5.272002 2.158049 2.836450 1.108287 3.384697 2.188146 2.821721 4.249545 3.883136 4.004760 2.780064 5.060518 5.330390 4.514525 2.527812 1.780444 0.000000 4.670323 4.036757 7.606019 3.493102 2.184474 3.972010 1.106892 3.517116 2.188727 2.807790 5.652337 5.447681 4.744430 2.975019 3.183220 7.033689 2.523478 5.015194 4.217976 0.000000 4.203347 2.735884 7.088979 2.808477 2.185844 3.360110 1.106723 2.821101 2.176356 2.912519 4.831888 4.204164 4.247012 3.842436 2.766391 6.252609 3.081208 4.176370 4.051983 1.780310 0.000000 4.166879 2.743046 6.925159 2.804460 3.379890 2.159629 2.781216 1.110355 2.162314 4.686856 4.738561 3.796896 2.171085 5.822278 4.890485 5.754571 3.957724 2.497264 3.083700 3.789937 2.587526 0.000000 5.384055 4.434302 8.429697 3.979919 3.523756 3.497735 2.188846 2.186545 1.107978 4.800164 6.363676 5.780625 2.797564 5.326243 5.132916 7.532137 3.759384 4.351155 3.832773 2.522560 2.503776 2.496734 0.000000 4.486114 4.386237 7.477947 3.373366 2.836412 2.811351 2.187118 2.180728 1.111213 4.255823 5.747546 5.585637 2.784114 4.593262 5.109804 6.782619 2.551978 3.829806 2.644340 2.515258 3.095615 3.081740 1.782084 0.000000 2.463072 3.091719 4.352085 2.643889 2.152110 4.106058 3.515087 4.975073 4.711805 1.108772 2.944919 3.632767 6.404108 2.156469 2.169213 4.258107 2.561509 4.733076 4.324541 3.848864 3.782335 5.156314 5.634111 4.929465 0.000000 2.121597 2.840938 2.491379 3.011444 3.750459 4.286011 5.063098 5.494141 5.916125 3.396499 1.108082 2.201564 6.774716 4.656021 3.800936 2.158162 4.248181 4.308653 4.707502 5.778725 5.049948 5.455343 6.876413 6.288013 2.499665 0.000000 2.872571 2.136388 4.101003 2.831192 4.299753 3.094324 4.972996 4.016875 5.144789 4.926309 2.207677 1.111146 4.926282 6.409654 5.137611 2.675013 4.919262 2.447229 3.932351 6.031205 4.740023 3.672020 5.920157 5.752253 4.595502 3.100525 0.000000 3.317585 2.082154 4.260032 3.283820 4.357054 4.196358 5.069241 4.966433 5.722993 4.424747 2.229126 1.101140 6.174671 5.956011 4.193189 3.134701 5.204816 3.925136 5.071609 5.986441 4.609417 4.459311 6.445652 6.445460 4.048446 2.450448 1.809350 0.000000 5.957319 5.158928 8.694325 4.758418 5.086943 3.518055 4.257657 2.198827 2.816829 6.587119 6.817817 6.089907 1.106208 7.370506 7.040274 7.589873 5.201108 3.808917 3.805996 4.936953 4.455831 2.526243 2.596720 3.129456 7.133679 7.645733 5.742355 6.868888 0.000000 5.137705 5.096328 7.744978 4.246989 4.631003 2.822157 4.260920 2.196252 2.835881 6.192003 6.218419 5.876685 1.107477 6.856639 7.012334 6.815014 4.406487 3.177331 2.597453 4.943227 4.812622 3.100779 3.175754 2.601323 6.576136 7.094088 5.538600 6.839653 1.787506 0.000000 5.150061 4.635995 7.517341 4.249767 5.082201 2.801266 4.754220 2.202771 3.530848 6.579065 5.855896 5.176780 1.106467 7.569127 7.144905 6.343074 5.188425 2.593384 3.120935 5.663963 4.943788 2.527280 3.810512 3.808402 6.857799 6.829416 4.586442 6.036625 1.787948 1.787837 0.000000 4.905899 4.983423 7.299662 4.340681 2.826918 5.310792 3.039277 5.434942 4.301341 2.207890 5.819272 6.121789 6.732551 1.107376 2.848274 7.167245 2.857574 6.318884 5.338475 2.362862 3.592799 5.771640 4.840178 4.288893 3.093644 5.558896 6.958444 6.556986 7.116644 6.757111 7.576342 0.000000 4.844525 5.236122 6.580453 4.744096 3.521990 6.017060 4.283114 6.499514 5.651711 2.200020 5.465883 6.049404 7.893395 1.106133 2.747758 6.724813 3.625612 6.873529 6.066727 3.908907 4.654295 6.754871 6.336526 5.691638 2.524691 4.900743 7.026904 6.335040 8.424530 7.945622 8.593999 1.784024 0.000000 4.073725 4.997078 6.094289 4.035810 2.800998 5.021805 3.742022 5.606605 4.770422 2.207003 5.106219 5.831808 6.828964 1.106203 3.512481 6.226037 2.369482 5.943426 4.794431 3.463099 4.485356 6.129174 5.589580 4.520240 2.485447 4.845748 6.634103 6.410566 7.446495 6.679720 7.556142 1.790843 1.788223 0.000000 4.829422 3.747794 7.176837 3.969570 2.954113 5.152246 2.823338 5.099192 4.342713 2.206208 5.182376 4.924137 6.590998 2.777782 1.106577 6.700795 3.816744 5.937678 5.701235 2.686512 2.440002 4.901848 4.717361 4.951524 3.100268 4.859189 5.838598 4.989863 6.876511 7.033672 7.253743 2.635583 3.042282 3.825927 0.000000 4.632756 4.011957 6.299378 4.303433 3.558961 5.760462 4.114635 6.137208 5.628702 2.190462 4.661323 4.743470 7.674837 2.799411 1.106628 6.084534 4.330256 6.397495 6.255343 4.130106 3.855721 5.966421 6.213341 6.132964 2.473041 3.990553 5.815078 4.637859 8.144032 8.070045 8.201348 3.239881 2.549235 3.785771 1.782562 0.000000 3.802068 2.427298 5.855432 3.129256 2.834245 4.482110 3.211078 4.757172 4.556507 2.201901 3.736785 3.329863 6.291122 3.509907 1.102459 5.238794 3.879962 4.998152 5.210565 3.653328 2.663035 4.396101 5.130902 5.280664 2.555706 3.408153 4.318255 3.242289 6.748792 6.848064 6.707115 3.842082 3.785178 4.374272 1.789028 1.796124 0.000000 2.565990 3.924446 2.147638 3.640424 4.992229 3.827314 6.165601 5.289692 6.279326 5.502313 2.153681 2.925246 5.973873 6.677020 6.277596 1.109540 5.101125 3.224237 3.968319 7.097835 6.360433 5.473470 7.278943 6.449450 4.788525 3.051842 2.667540 3.707165 7.020657 6.125126 5.637318 7.465575 7.241429 6.498292 7.164257 6.776284 5.800866 0.000000 3.404166 4.087975 2.126680 4.380618 5.675185 4.962100 6.833787 6.278522 7.228461 5.812757 2.163678 2.703140 7.158825 7.116356 6.211851 1.113661 6.054630 4.376115 5.376449 7.756256 6.777452 6.177874 8.166711 7.599040 5.001901 2.626026 2.672097 2.933615 8.113774 7.508112 6.803625 7.967808 7.474621 7.151996 7.188729 6.510448 5.574052 1.811614 0.000000 3.816234 5.594584 0.989259 5.249842 6.245352 5.798942 7.669776 7.324988 8.051904 6.268313 3.270052 4.566027 8.115876 7.168592 7.107849 2.028302 6.214774 5.428157 5.738007 8.427806 7.938021 7.573034 9.118589 8.092708 5.278031 3.467498 4.681440 5.047056 9.180611 8.131788 7.886877 8.152812 7.454938 6.859429 8.135736 7.282003 6.822523 2.348093 2.504458 0.000000 C13H24O3 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 0 204.13729999999993 AuxInfo=1/0/N:14,15,13,9,7,6,16,12,10,8,11,5,4,3,2,1/E:(1,2)/rA:40OOOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;s4;s4;s5;s6;s7s8;s5;s1;s2s11;s8;s10;s10;s3s11;s5;s6;s6;s7;s7;s8;s9;s9;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5997795 0.4092360 0.2915832 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= 10440 NPrTT= 51768 LenC2= 9753 LenP2D= 31855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.35D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -734.089963078082 -734.184418756826 -0.094455678744 -734.457306967992 -0.272888211166 -734.465916024365 -0.008609056373 -734.472237231243 -0.006321206878 -734.472364797704 -0.000127566460 -734.472374282732 -0.000009485028 -734.472798579994 -0.000424297262 -734.472799689360 -0.000001109365 -734.472799595008 0.000000094351 -734.472799769375 -0.000000174367 -734.472799773497 -0.000000004122 -734.472799773838 -0.000000000341 -734.472799773896 -0.000000000059 -734.472799773890 0.000000000007 -734.472799774 15 7.307415413565e+02 -4.229095521253e+03 1.506068584630e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953962. IVT= 151686 IEndB= 151686 NGot= 2818572288 MDV= 2582182887 LenX= 2582182887 LenY= 2582139182 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= 21736 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 2818571676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240813837. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 9.14D-15 1.00D-09 XBig12= 1.29D+02 1.87D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 9.14D-15 1.00D-09 XBig12= 1.74D+01 4.00D-01. 120 vectors produced by pass 2 Test12= 9.14D-15 1.00D-09 XBig12= 3.24D-02 2.49D-02. 120 vectors produced by pass 3 Test12= 9.14D-15 1.00D-09 XBig12= 6.81D-06 2.15D-04. 54 vectors produced by pass 4 Test12= 9.14D-15 1.00D-09 XBig12= 3.28D-10 2.59D-06. 3 vectors produced by pass 5 Test12= 9.14D-15 1.00D-09 XBig12= 2.02D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 537 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.289 0.656 151.109 2.292 -0.366 126.094 236.264 -2.605 218.963 -0.264 -1.280 225.130 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2259.600S Mon Sep 4 12:23:32 2017 -18.76813 -18.76205 -18.75787 -9.99023 -9.95464 -9.95317 -9.95286 -9.89372 -9.89077 -9.88618 -9.88604 -9.88265 -9.88086 -9.87743 -9.86879 -9.86115 -0.97684 -0.92955 -0.88926 -0.75861 -0.71470 -0.70863 -0.66216 -0.64893 -0.61335 -0.60013 -0.59594 -0.54410 -0.54218 -0.51906 -0.49187 -0.48318 -0.46739 -0.44517 -0.42904 -0.40900 -0.40493 -0.39731 -0.39119 -0.38478 -0.37779 -0.36175 -0.35646 -0.35273 -0.34660 -0.33760 -0.33214 -0.32509 -0.31467 -0.31009 -0.29776 -0.29104 -0.28801 -0.28375 -0.27637 -0.27497 -0.26546 -0.26277 -0.25673 -0.24857 -0.22372 -0.21285 -0.19686 0.03104 0.04378 0.06035 0.07953 0.08542 0.10256 0.10454 0.10643 0.11383 0.11630 0.12207 0.12757 0.13302 0.13783 0.14174 0.14688 0.14970 0.15157 0.15684 0.16260 0.16744 0.16966 0.17207 0.17620 0.18282 0.18423 0.18973 0.19607 0.20118 0.20929 0.21384 0.21971 0.22401 0.23299 0.23610 0.24178 0.25084 0.25285 0.25892 0.26149 0.27619 0.27737 0.28865 0.29695 0.31349 0.31543 0.32178 0.32746 0.33007 0.33641 0.34571 0.35322 0.35748 0.36610 0.37455 0.38003 0.39788 0.40075 0.40655 0.41536 0.41990 0.43407 0.43782 0.45690 0.46485 0.47627 0.48755 0.49716 0.50428 0.51832 0.54360 0.55114 0.56965 0.58534 0.59691 0.63746 0.64762 0.67846 0.70695 0.73194 0.75933 0.77089 0.80056 0.83348 0.84196 0.84712 0.87201 0.90174 0.90289 0.92301 0.93887 0.95174 0.95614 0.96574 0.98713 0.99937 1.00230 1.02927 1.04488 1.05348 1.06466 1.07344 1.08511 1.09486 1.10705 1.11625 1.12654 1.13055 1.14075 1.15836 1.16697 1.17318 1.18816 1.20630 1.21476 1.23509 1.24271 1.26983 1.27729 1.30558 1.36208 1.37096 1.41512 1.46950 1.49039 1.52425 1.66219 1.80914 1.85676 22.43242 22.47402 22.56472 22.57851 22.59750 22.61236 22.62324 22.66243 22.67053 22.68873 22.71276 22.72433 22.73845 41.47740 41.58324 41.61584 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 O O O 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 -0.288873 -0.290063 -0.445756 0.253779 0.007786 -0.512027 -0.485125 0.028852 -0.448151 -0.079536 -0.004011 -0.374840 -0.751889 -0.738762 -0.745958 -0.360617 0.188033 0.200835 0.224429 0.198830 0.232591 0.225494 0.200980 0.186711 0.228498 0.234856 0.193941 0.235292 0.216013 0.208787 0.212175 0.204312 0.215140 0.217170 0.211016 0.200989 0.256420 0.207032 0.189559 0.346087 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O C C C C C C C C C C C C C -0.288873 -0.290063 -0.099670 0.253779 0.195819 -0.086764 -0.053704 0.254346 -0.060460 0.148963 0.230846 0.054393 -0.114913 -0.102140 -0.077534 0.035974 0.00000 4.13931996e-01 -1.03847972e+00 2.71887711e-01 1.61288692e+02 6.55644013e-01 1.51109183e+02 2.29245416e+00 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