Gaussian 09 GINC-KIMIK2034 CBGUSER 000236674 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 188.13789999999995 0 1 AuxInfo=1/0/N:14,15,12,13,9,10,6,7,8,11,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/rA:39OOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s1s4;s3;s3;s2s4;s6;s7s9;s5;s4;s4;s11;s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16012.inp" -scrdir="/scratch/" chk=000236674.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000236674 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 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 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 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 (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 1 1 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 5 3 8 6 7 5 8 12 13 11 16 9 17 18 10 19 20 21 22 10 23 24 25 26 14 15 27 28 29 30 31 32 33 34 35 36 37 38 39 1.4265 1.457 1.4327 1.4379 1.5375 1.5418 1.5595 1.5545 1.5311 1.5343 1.5505 1.1105 1.5346 1.1068 1.1051 1.5369 1.1041 1.1009 1.1044 1.1027 1.5427 1.1021 1.1046 1.1017 1.1049 1.5349 1.5306 1.1189 1.102 1.0938 1.094 1.0956 1.0942 1.1015 1.0938 1.0937 1.1007 1.0951 1.0961 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 1 1 1 2 2 6 5 5 5 8 8 12 1 1 1 4 4 11 3 3 3 9 9 17 3 3 3 10 10 19 2 2 2 4 4 21 6 6 6 10 10 23 7 7 7 9 9 25 5 5 5 14 14 15 4 4 4 28 28 29 4 4 4 31 31 32 11 11 11 34 34 35 11 11 11 37 37 38 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 5 8 2 6 7 6 7 7 8 12 13 12 13 13 4 11 16 11 16 16 9 17 18 17 18 18 10 19 20 19 20 20 4 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 14 15 27 15 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 117.2345 115.5628 108.8572 106.3914 112.9364 105.9029 112.9792 109.3327 106.7345 111.163 111.3829 109.2442 107.3451 110.7925 107.7855 101.8772 108.0604 117.6285 110.155 110.6237 106.1013 109.4115 110.1957 112.1142 112.4481 106.5838 105.4124 110.0014 111.6523 111.0315 111.5564 107.2363 111.5276 102.0602 108.8264 112.2006 112.1594 109.5713 106.9458 111.388 110.3593 111.2402 110.3976 106.5551 107.0232 111.4464 110.2256 111.3194 110.2356 106.6277 109.556 111.9265 107.9648 109.8997 108.1499 109.2499 109.5944 111.9723 112.0857 107.4776 107.7653 107.7491 111.3582 112.3679 111.0145 107.759 106.8023 107.2716 112.0904 111.3103 110.3929 107.8834 107.2162 107.752 111.9224 110.7495 111.7164 107.1811 107.6981 107.3382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 3 3 3 8 8 8 3 3 3 1 1 1 2 2 2 7 7 7 1 1 1 2 2 2 6 6 6 8 8 8 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 5 5 5 8 8 8 13 13 13 5 5 5 8 8 8 12 12 12 1 1 1 4 4 4 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 6 6 6 23 23 23 24 24 24 5 5 5 15 15 15 27 27 27 5 5 5 14 14 14 27 27 27 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 3 5 5 5 3 3 3 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 2 6 7 4 11 16 1 6 7 4 21 22 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 1 11 16 1 11 16 1 11 16 2 21 22 2 21 22 2 21 22 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 14 15 27 14 15 27 14 15 27 10 23 24 10 23 24 10 23 24 9 25 26 9 25 26 9 25 26 7 25 26 7 25 26 7 25 26 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 -56.1003 -169.8212 70.2331 58.8831 -176.7053 -60.1432 53.0232 167.0636 -73.2855 -55.73 -175.7058 68.5251 -118.0692 120.789 3.9128 126.2015 5.0597 -111.8165 4.186 -116.9557 126.1681 128.3105 8.5412 -110.3909 -107.5888 132.6419 13.7098 10.0685 -109.7008 131.3671 -53.8933 -168.2155 63.7884 65.1494 -49.1729 -177.169 -170.7686 74.9091 -53.087 54.2493 168.0512 -68.1096 -66.0333 47.7687 171.6079 173.772 -72.426 51.4131 -56.4616 -175.6305 63.1398 61.0664 -58.1025 -179.3322 179.1219 59.953 -61.2766 173.7156 52.7129 -67.4208 57.2124 -63.7902 176.0761 -61.9933 177.0041 56.8704 52.8088 174.9742 -64.7522 170.3505 -67.4841 52.7895 -61.8774 60.288 -179.4383 -16.8562 -138.5964 103.2563 102.5293 -19.2109 -137.3582 -137.3897 100.8701 -17.2772 -20.4307 -142.3542 99.4573 98.6553 -23.2682 -141.4567 -141.7916 96.2849 -21.9036 23.4837 145.4869 -96.3979 145.3169 -92.6799 25.4354 -96.6043 25.3989 143.5141 65.9716 -173.094 -53.4786 -57.3972 63.5372 -176.8474 -176.5833 -55.649 63.9664 -58.8461 -178.3823 62.0192 63.1226 -56.4137 -176.0122 -178.3672 62.0966 -57.5019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 234 234 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 9128 LenP2D= 30304. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.97D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00296 0.00307 0.00330 0.00352 0.00372 0.00470 0.00623 0.01199 0.01918 0.02131 0.02237 0.03280 0.03408 0.03985 0.04140 0.04375 0.04507 0.04558 0.04951 0.05041 0.05085 0.05200 0.05260 0.05283 0.05308 0.05358 0.05498 0.05507 0.05563 0.05587 0.05613 0.05663 0.05676 0.05737 0.05797 0.06119 0.06755 0.06756 0.06898 0.06940 0.07233 0.07842 0.08831 0.08920 0.09238 0.09774 0.10616 0.11036 0.11867 0.12543 0.13860 0.15374 0.15631 0.15891 0.15969 0.15997 0.16000 0.16000 0.16000 0.16001 0.16004 0.16016 0.16023 0.16086 0.16411 0.17132 0.18452 0.19828 0.20626 0.23708 0.25457 0.26388 0.26893 0.27503 0.28053 0.28681 0.28916 0.29031 0.29343 0.29678 0.30190 0.31697 0.32124 0.32466 0.32954 0.33115 0.33155 0.33202 0.33210 0.33257 0.33410 0.33459 0.33468 0.33558 0.33588 0.33602 0.33675 0.33982 0.34126 0.34201 0.34273 0.34344 0.34362 0.34378 0.34406 0.35396 0.36219 0.38834 0.39505 0.40455 RFO step: Lambda=-1.93074697D-07. 1 2 0.00128117 0.00000086 0.00000075 0.00000047 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 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 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 2.76647 2.82232 2.78808 2.77370 2.92306 2.95822 2.96734 2.95221 2.92187 2.93387 2.93637 2.11102 2.92869 2.08627 2.08205 2.92877 2.09136 2.08489 2.08636 2.10397 2.93022 2.08626 2.09239 2.08719 2.09211 2.92983 2.92366 2.09434 2.08486 2.09110 2.08833 2.09348 2.09231 2.07964 2.09441 2.08954 2.08241 2.09113 2.08957 2.08458 2.01218 1.95387 1.91293 1.88161 1.97332 1.86779 1.96412 1.85839 1.85594 1.94604 1.96762 1.91887 1.82897 1.94043 1.89280 1.79505 1.90169 2.09262 1.87911 1.89562 1.85048 1.87574 1.91932 1.93573 1.98788 1.89154 1.82222 1.89195 1.97428 1.91547 1.96788 1.89010 1.99366 1.82880 1.92210 1.92055 1.90285 1.89277 1.80123 1.96575 1.92588 1.97393 1.91582 1.88087 1.80018 1.96617 1.91858 1.97928 1.91554 1.88319 1.90762 2.00575 1.85755 1.91108 1.88168 1.89582 1.92755 1.92693 1.94441 1.88921 1.89396 1.88013 1.91551 1.94773 1.96336 1.87737 1.87126 1.88501 1.93112 1.92838 1.93488 1.87871 1.89381 1.89547 1.94823 1.90819 1.96581 1.87605 1.88845 1.87353 -1.02051 -3.04767 1.18608 1.03855 -3.01137 -1.00220 0.94784 2.98373 -1.26396 -0.98137 -3.08431 1.16660 -1.97406 2.23804 0.18245 2.25263 0.18155 -1.87405 0.14839 -1.92269 2.30490 2.35832 0.31728 -1.77911 -1.74578 2.49636 0.39998 0.29531 -1.74574 2.44106 -0.93392 -2.98524 1.12129 1.15758 -0.89375 -3.07040 -2.92861 1.30325 -0.87340 0.95852 3.00953 -1.19984 -1.15053 0.90047 2.97429 3.04597 -1.18622 0.88760 -0.99523 -3.08398 1.11091 1.05869 -1.03007 -3.11836 3.07604 0.98728 -1.10101 2.84373 0.76428 -1.35769 0.83274 -1.24671 2.91451 -1.23944 2.96429 0.84233 1.09389 -3.03297 -0.93381 -3.08844 -0.93212 1.16704 -0.91966 1.23666 -2.94736 -0.53441 -2.66896 1.51157 1.49658 -0.63796 -2.74063 -2.64726 1.50139 -0.60127 -0.62493 -2.76551 1.41688 1.39979 -0.74079 -2.84159 -2.77484 1.36776 -0.73303 0.71752 2.84932 -1.32643 2.84657 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-0.00048 -0.00053 -0.00041 -0.00056 -0.00061 -0.00050 0.00116 0.00113 0.00129 0.00146 0.00143 0.00159 0.00127 0.00123 0.00140 -0.00040 -0.00041 -0.00058 -0.00042 -0.00044 -0.00060 -0.00047 -0.00049 -0.00065 -0.00027 -0.00018 -0.00022 -0.00053 -0.00045 -0.00048 -0.00045 -0.00037 -0.00040 -0.00037 -0.00039 -0.00035 -0.00021 -0.00023 -0.00019 -0.00034 -0.00035 -0.00032 2.76618 2.82214 2.78808 2.77363 2.92300 2.95854 2.96704 2.95222 2.92179 2.93377 2.93613 2.11103 2.92858 2.08624 2.08211 2.92875 2.09126 2.08491 2.08637 2.10390 2.93021 2.08634 2.09221 2.08730 2.09192 2.92980 2.92357 2.09438 2.08483 2.09108 2.08830 2.09346 2.09225 2.07966 2.09437 2.08951 2.08242 2.09110 2.08956 2.08455 2.01231 1.95396 1.91291 1.88147 1.97334 1.86762 1.96439 1.85840 1.85576 1.94608 1.96760 1.91882 1.82901 1.94058 1.89268 1.79500 1.90162 2.09277 1.87907 1.89573 1.85049 1.87580 1.91933 1.93559 1.98796 1.89151 1.82239 1.89215 1.97415 1.91543 1.96778 1.89003 1.99356 1.82878 1.92212 1.92066 1.90285 1.89276 1.80131 1.96567 1.92590 1.97397 1.91583 1.88081 1.80039 1.96606 1.91864 1.97924 1.91553 1.88308 1.90757 2.00591 1.85748 1.91123 1.88154 1.89576 1.92752 1.92697 1.94445 1.88920 1.89397 1.88010 1.91545 1.94768 1.96346 1.87736 1.87130 1.88500 1.93111 1.92861 1.93472 1.87866 1.89386 1.89541 1.94818 1.90822 1.96565 1.87608 1.88858 1.87357 -1.02028 -3.04716 1.18666 1.03887 -3.01097 -1.00172 0.94744 2.98308 -1.26457 -0.98133 -3.08434 1.16658 -1.97282 2.23941 0.18381 2.25405 0.18310 -1.87251 0.14959 -1.92137 2.30621 2.35672 0.31555 -1.78080 -1.74718 2.49484 0.39849 0.29386 -1.74731 2.43953 -0.93441 -2.98567 1.12062 1.15694 -0.89432 -3.07122 -2.92903 1.30289 -0.87400 0.95892 3.00992 -1.19940 -1.15005 0.90095 2.97481 3.04628 -1.18591 0.88796 -0.99551 -3.08425 1.11064 1.05818 -1.03056 -3.11886 3.07564 0.98689 -1.10140 2.84400 0.76463 -1.35735 0.83322 -1.24615 2.91505 -1.23901 2.96481 0.84283 1.09306 -3.03354 -0.93441 -3.08938 -0.93279 1.16634 -0.92043 1.23616 -2.94790 -0.53490 -2.66950 1.51114 1.49610 -0.63849 -2.74104 -2.64781 1.50078 -0.60177 -0.62377 -2.76438 1.41818 1.40125 -0.73937 -2.83999 -2.77357 1.36900 -0.73163 0.71713 2.84891 -1.32701 2.84615 -1.30525 0.80202 -1.33600 0.79578 2.90305 1.18098 -3.02323 -0.92097 -1.03058 1.04840 -3.13254 -3.09011 -1.01113 1.09112 -0.89196 -2.96534 1.23664 1.26268 -0.81070 -2.89191 -2.96987 1.23994 -0.84127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000019 0.006492 0.001281 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.283094e-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 1 1 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 5 3 8 6 7 5 8 12 13 11 16 9 17 18 10 19 20 21 22 10 23 24 25 26 14 15 27 28 29 30 31 32 33 34 35 36 37 38 39 1.464 1.4935 1.4754 1.4678 1.5468 1.5654 1.5702 1.5622 1.5462 1.5525 1.5539 1.1171 1.5498 1.104 1.1018 1.5498 1.1067 1.1033 1.1041 1.1134 1.5506 1.104 1.1072 1.1045 1.1071 1.5504 1.5471 1.1083 1.1033 1.1066 1.1051 1.1078 1.1072 1.1005 1.1083 1.1057 1.102 1.1066 1.1058 1.1031 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 3 3 1 1 1 2 2 6 5 5 5 8 8 12 1 1 1 4 4 11 3 3 3 9 9 17 3 3 3 10 10 19 2 2 2 4 4 21 6 6 6 10 10 23 7 7 7 9 9 25 5 5 5 14 14 15 4 4 4 28 28 29 4 4 4 31 31 32 11 11 11 34 34 35 11 11 11 37 37 38 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 5 8 2 6 7 6 7 7 8 12 13 12 13 13 4 11 16 11 16 16 9 17 18 17 18 18 10 19 20 19 20 20 4 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 14 15 27 15 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 115.2894 111.9485 109.6031 107.8083 113.063 107.0164 112.5357 106.4779 106.3377 111.4996 112.7363 109.943 104.7924 111.1785 108.4495 102.849 108.9588 119.8984 107.6652 108.6108 106.0247 107.4718 109.969 110.9091 113.897 108.3772 104.4055 108.4009 113.118 109.7486 112.751 108.2946 114.2282 104.7823 110.1285 110.0392 109.0252 108.448 103.2026 112.629 110.3447 113.098 109.7684 107.766 103.1425 112.6534 109.9263 113.4043 109.7524 107.8988 109.2988 114.9212 106.4298 109.4968 107.8126 108.6227 110.4406 110.4049 111.4067 108.2437 108.5161 107.7236 109.7507 111.5968 112.492 107.5655 107.2156 108.0033 110.6449 110.4879 110.8606 107.6419 108.5072 108.6026 111.6256 109.3315 112.6323 107.4896 108.2 107.3454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 3 3 3 8 8 8 3 3 3 1 1 1 2 2 2 7 7 7 1 1 1 2 2 2 6 6 6 8 8 8 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 5 5 5 8 8 8 13 13 13 5 5 5 8 8 8 12 12 12 1 1 1 4 4 4 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 6 6 6 23 23 23 24 24 24 5 5 5 15 15 15 27 27 27 5 5 5 14 14 14 27 27 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 3 5 5 5 3 3 3 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 2 6 7 4 11 16 1 6 7 4 21 22 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 1 11 16 1 11 16 1 11 16 2 21 22 2 21 22 2 21 22 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 14 15 27 14 15 27 14 15 27 10 23 24 10 23 24 10 23 24 9 25 26 9 25 26 9 25 26 7 25 26 7 25 26 7 25 26 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 -58.4711 -174.6188 67.9574 59.5046 -172.5389 -57.422 54.3073 170.9554 -72.4198 -56.2286 -176.7177 66.841 -113.1054 128.2304 10.4534 129.066 10.4018 -107.3753 8.5021 -110.1621 132.0609 135.1219 18.1785 -101.9355 -100.0257 143.031 22.9169 16.9201 -100.0233 139.8627 -53.5095 -171.0417 64.2453 66.3242 -51.208 -175.921 -167.797 74.6708 -50.0423 54.9194 172.4332 -68.746 -65.9206 51.5933 170.414 174.521 -67.9652 50.8556 -57.0225 -176.6993 63.6503 60.6583 -59.0185 -178.6689 176.2439 56.5671 -63.0833 162.9338 43.7897 -77.7899 47.7127 -71.4314 166.989 -71.0146 169.8414 48.2617 62.6755 -173.7765 -53.5033 -176.9545 -53.4066 66.8667 -52.6924 70.8555 -168.8712 -30.6197 -152.92 86.6064 85.7476 -36.5527 -157.0263 -151.6766 86.0231 -34.4505 -35.8058 -158.4519 81.1814 80.2019 -42.4442 -162.811 -158.9869 78.367 -41.9997 41.1111 163.2542 -75.9989 163.0967 -74.7603 45.9867 -76.5203 45.6227 166.3697 67.6807 -173.2078 -52.7556 -59.0173 60.0943 -179.4536 -177.0241 -57.9126 62.5396 -51.0841 -169.8794 70.8742 72.3585 -46.4368 -165.6831 -170.1413 71.0633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.13789999999995 AuxInfo=1/0/N:14,15,12,13,9,10,6,7,8,11,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/rA:39OOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s1s4;s3;s3;s2s4;s6;s7s9;s5;s4;s4;s11;s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325639 0.000000 1.426467 1.432718 0.000000 2.437789 2.474693 2.924909 0.000000 1.456956 2.844611 2.461652 1.559498 0.000000 2.374125 2.371431 1.537480 4.204820 3.741836 0.000000 2.475131 2.480867 1.541830 3.781420 3.115811 2.512096 0.000000 2.778408 1.437853 2.428563 1.554464 2.498883 3.705430 3.112519 0.000000 3.397326 3.467208 2.455135 5.374231 4.700219 1.534635 2.475907 4.736518 0.000000 3.551766 3.378487 2.449226 5.171295 4.511747 2.472878 1.536867 4.360678 1.542703 0.000000 2.335939 4.228833 3.694964 2.660577 1.550490 4.663297 4.388119 3.941870 5.621973 5.651681 0.000000 2.972893 2.999816 3.578857 1.531070 2.549556 4.433411 4.817393 2.515829 5.845245 6.011415 3.062212 0.000000 3.801628 3.778572 4.290634 1.534305 2.555565 5.674396 4.820245 2.488478 6.733929 6.306822 3.310600 2.523108 0.000000 2.687170 4.952763 3.999881 3.963761 2.520572 4.704916 4.424784 4.976675 5.341069 5.443816 1.534935 4.419356 4.700528 0.000000 3.734675 5.321862 4.976520 3.243142 2.553262 6.104126 5.471013 4.668186 7.020367 6.855391 1.530605 3.740990 3.158168 2.509605 0.000000 2.087838 3.223597 2.722553 2.204227 1.110482 4.141210 2.777859 2.764531 4.791387 4.263728 2.202298 3.510429 2.756181 2.790009 2.819490 0.000000 3.122703 2.324463 2.172556 4.458396 4.363824 1.106813 3.227880 3.749951 2.204313 3.106487 5.362420 4.476228 5.928921 5.612947 6.764418 4.851324 0.000000 2.346468 3.062632 2.181321 4.398703 3.786314 1.105082 3.297788 4.263493 2.207137 3.351046 4.353274 4.372600 5.907481 4.268200 5.868133 4.366652 1.773258 0.000000 2.496795 3.288551 2.181895 3.944467 2.910827 3.176989 1.104053 3.658225 3.063063 2.190612 3.949057 5.078205 4.835333 3.741580 4.932760 2.339581 4.072094 3.696502 0.000000 3.158986 2.539937 2.200416 3.744418 3.415489 3.339290 1.100907 2.806134 3.365173 2.194826 4.846457 4.949665 4.533674 5.110559 5.718318 2.913298 3.814398 4.217370 1.775174 0.000000 3.728518 1.987619 3.293985 2.221110 3.481967 4.334990 4.044628 1.104377 5.431375 5.132627 4.811416 2.698269 2.861284 5.956325 5.444232 3.826304 4.105983 4.906734 4.702920 3.641867 0.000000 3.246652 2.075280 2.754914 2.219346 2.826619 4.159842 2.848091 1.102737 4.887340 4.161205 4.339288 3.489884 2.686340 5.238109 4.906699 2.638215 4.325321 4.852252 3.325950 2.206010 1.803214 0.000000 4.376467 4.065286 3.330574 6.211247 5.692984 2.191654 3.379147 5.421151 1.102110 2.196927 6.645185 6.572341 7.590131 6.402099 8.060887 5.819378 2.377989 2.837994 4.078762 4.103278 5.962729 5.595511 0.000000 3.632706 4.295178 3.075159 5.883322 4.961198 2.180536 3.038830 5.484765 1.104594 2.188127 5.623533 6.325970 7.236160 5.053257 7.040913 5.041278 3.023428 2.361243 3.267124 4.055978 6.272760 5.638314 1.768765 0.000000 4.217797 4.395191 3.345797 5.946996 5.093953 3.377262 2.194046 5.254334 2.197611 1.101695 6.098120 6.877969 6.986225 5.654495 7.233648 4.686373 4.115504 4.086907 2.372418 2.797299 6.094503 4.932237 2.773893 2.371949 0.000000 4.331239 3.551290 3.035341 5.598892 5.202884 3.032542 2.181065 4.520427 2.186328 1.104949 6.482389 6.439808 6.668188 6.430615 7.634608 4.940344 3.316843 4.052379 3.027857 2.356149 5.114462 4.239870 2.368173 3.034513 1.769553 0.000000 2.586723 4.339939 3.953759 2.849784 2.173964 4.674957 4.958160 4.178440 5.828096 6.112015 1.118899 2.646980 3.665075 2.162855 2.173461 3.107164 5.236580 4.188746 4.694764 5.474079 4.886304 4.814874 6.769180 5.841709 6.667483 6.914968 0.000000 2.598567 2.664107 3.112795 2.165687 2.755730 3.632544 4.547328 2.753155 5.123243 5.533843 3.271326 1.101988 3.477439 4.364799 4.303352 3.787835 3.609543 3.460541 4.906687 4.864149 2.984240 3.800924 5.779853 5.585568 6.440128 5.987590 2.710878 0.000000 3.930375 3.375856 4.280953 2.189503 3.514651 5.078620 5.495694 2.761381 6.509312 6.645810 4.114555 1.093847 2.793663 5.505394 4.616525 4.364960 4.907935 5.120595 5.886364 5.475014 2.487714 3.747988 7.127037 7.105233 7.580557 6.923414 3.689796 1.770572 0.000000 3.437200 3.996880 4.347173 2.191033 2.843879 5.155542 5.552173 3.490368 6.554676 6.778918 2.774483 1.094013 2.805885 4.186853 3.223722 3.840225 5.307677 4.904382 5.637507 5.763341 3.735415 4.364353 7.339688 6.893189 7.566798 7.314821 2.143166 1.773962 1.767196 0.000000 4.604512 4.086714 4.895537 2.186043 3.514954 6.214391 5.474738 2.710598 7.327252 6.899605 4.318142 2.802301 1.095579 5.746739 4.155737 3.750488 6.290330 6.517219 5.650190 5.058577 2.644181 2.950583 8.088097 7.939596 7.658402 7.115946 4.517390 3.801565 2.628106 3.190668 0.000000 4.069817 4.079357 4.440408 2.197547 2.774742 5.934868 4.608493 2.779813 6.787474 6.128610 3.636505 3.490935 1.094222 4.820145 3.355510 2.517276 6.290664 6.277870 4.508055 4.180338 3.303270 2.524694 7.676986 7.274805 6.689094 6.469105 4.259526 4.334259 3.818533 3.803751 1.768876 0.000000 4.219647 4.634713 4.988981 2.186198 2.873822 6.306166 5.586249 3.468164 7.410166 7.082368 3.079279 2.758999 1.101488 4.527442 2.520375 3.177299 6.626961 6.369813 5.451784 5.426839 3.841472 3.739811 8.316095 7.794708 7.706296 7.550805 3.359753 3.776522 3.109615 2.591712 1.763874 1.768133 0.000000 3.153896 5.289412 4.267314 4.346198 2.834353 5.111921 4.305364 5.226625 5.504007 5.340808 2.194372 5.100952 4.892197 1.093821 2.759359 2.656270 6.089106 4.849713 3.419140 4.911350 6.274733 5.258832 6.598403 5.192161 5.379835 6.330401 3.094400 5.144079 6.156223 4.957534 5.978689 4.763396 4.778868 0.000000 3.649201 5.925836 4.999496 4.807112 3.483952 5.554525 5.489765 5.944282 6.200340 6.430093 2.184571 5.043941 5.450624 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13230 0.85934 0.93466 0.93213 0.97139 1.23872 1.24104 0.16466 0.42505 0.39726 1.13230 0.85937 0.94064 0.89760 1.14704 1.03550 1.26851 0.35036 0.20259 0.40597 1.17459 0.81380 0.77299 0.38630 0.81588 0.71972 0.92355 -0.04193 -0.03144 0.07249 1.17433 0.81397 0.72769 0.46655 0.85861 0.85861 0.87255 -0.01971 0.01183 -0.08746 1.17448 0.81385 0.74078 0.58755 0.76119 0.89176 0.88502 0.01273 0.03599 0.14109 1.17425 0.81412 0.72562 0.65291 0.86820 0.92780 0.88657 0.10737 0.22943 0.15866 1.17424 0.81419 0.72563 0.61725 0.87997 0.92443 0.88179 0.12188 0.21135 0.12131 1.17440 0.81400 0.74330 0.63419 0.78512 0.90727 0.90423 0.08645 0.19814 0.18760 1.17428 0.81427 0.72602 0.59895 0.90096 0.91314 0.85187 0.17840 0.20897 0.07471 1.17429 0.81422 0.72513 0.61941 0.86738 0.91888 0.87575 0.11781 0.22594 0.11582 1.17432 0.81407 0.72438 0.57164 0.85561 0.86025 0.90305 0.02898 0.04345 0.13703 1.17420 0.81425 0.72313 0.70881 0.93252 0.92344 0.87338 0.23761 0.23061 0.14335 1.17421 0.81421 0.72262 0.71676 0.90004 0.92079 0.90575 0.18640 0.21521 0.20102 1.17422 0.81427 0.72481 0.69404 0.93462 0.86791 0.91940 0.23876 0.14881 0.22914 1.17422 0.81426 0.72476 0.69296 0.88569 0.92725 0.90934 0.17118 0.21554 0.20610 0.51907 0.27593 0.50944 0.25042 0.51078 0.24868 0.51280 0.26530 0.51567 0.25596 0.51601 0.25736 0.52002 0.28822 0.51716 0.25928 0.51669 0.26667 0.51708 0.26412 0.51601 0.26280 0.51254 0.25794 0.50781 0.23302 0.51547 0.27700 0.51702 0.26612 0.51457 0.26749 0.51569 0.27071 0.51611 0.26648 0.51632 0.28451 0.51624 0.27264 0.50804 0.22833 0.51494 0.27520 0.51491 0.26482 0.51917 0.27142 -0.8063 0.0976 1.4722 1.6813 -91.7618 -94.5122 -93.2472 -2.8499 0.8879 0.9714 1.4120 -1.3385 -0.0735 -2.8499 0.8879 0.9714 30.4550 1.7367 -9.1164 2.2287 -7.2275 -8.5672 9.5566 -3.7277 -2.3417 0.5557 -2853.7955 -1218.5707 -540.4123 82.5104 5.2425 50.7823 3.1189 -9.9001 3.5346 -688.2233 -567.5382 -295.6571 4.4430 9.3991 28.1574 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:14,15,12,13,9,10,6,7,8,11,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/rA:39OOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s1s4;s3;s3;s2s4;s6;s7s9;s5;s4;s4;s11;s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.401922 0.000000 1.463951 1.475391 0.000000 2.486079 2.544989 2.968543 0.000000 1.493505 2.921734 2.498348 1.570248 0.000000 2.433286 2.430049 1.546815 4.314815 3.818765 0.000000 2.527691 2.529365 1.565423 3.794107 3.132166 2.493359 0.000000 2.809014 1.467780 2.439263 1.562243 2.507267 3.761947 3.104855 0.000000 3.414508 3.556511 2.473467 5.435338 4.707400 1.549798 2.428830 4.782734 0.000000 3.647758 3.339933 2.461651 5.179635 4.569816 2.429808 1.549839 4.295449 1.550603 0.000000 2.382688 4.339053 3.754618 2.704182 1.553859 4.790810 4.398113 3.975388 5.642331 5.746544 0.000000 3.041334 3.092455 3.668501 1.546189 2.576044 4.634103 4.884637 2.545407 6.010911 6.087341 3.151602 0.000000 3.874038 3.821439 4.321783 1.552536 2.600090 5.767273 4.789855 2.467688 6.754974 6.259671 3.393680 2.556473 0.000000 2.838591 5.122820 4.130071 4.011115 2.531918 4.944711 4.430339 5.011256 5.424603 5.606257 1.550399 4.595727 4.703257 0.000000 3.819923 5.426894 5.079415 3.236594 2.614206 6.251986 5.584972 4.695698 7.101900 7.038327 1.547133 3.660336 3.216360 2.529524 0.000000 2.136018 3.277189 2.742579 2.185910 1.117106 4.176581 2.766805 2.740454 4.747908 4.296350 2.184110 3.519595 2.742648 2.693316 2.946264 0.000000 3.206018 2.348001 2.153346 4.608274 4.468202 1.104009 3.137705 3.811643 2.200447 2.896937 5.550738 4.761134 6.048298 5.902036 6.944979 4.882258 0.000000 2.407695 3.079050 2.184165 4.508084 3.888680 1.101774 3.318382 4.298143 2.235888 3.390379 4.537430 4.555877 6.028647 4.640708 6.051306 4.447822 1.788774 0.000000 2.533918 3.376086 2.183821 4.041139 2.990562 3.063350 1.106699 3.741320 2.830456 2.187670 3.973912 5.188968 4.936007 3.683175 5.139153 2.448798 3.929934 3.631558 0.000000 3.166195 2.629410 2.241422 3.679381 3.332136 3.386977 1.103276 2.782455 3.407069 2.223005 4.737501 4.956221 4.382962 4.952532 5.695878 2.764360 3.810929 4.265614 1.791243 0.000000 3.784461 2.049451 3.350143 2.200361 3.481408 4.470692 4.063777 1.104054 5.567568 5.088776 4.844579 2.721399 2.760826 6.008329 5.410393 3.778701 4.271296 5.004182 4.796013 3.651139 0.000000 3.263770 2.125726 2.758929 2.194130 2.798346 4.187175 2.814587 1.113373 4.892124 4.071356 4.308487 3.500358 2.599235 5.156159 4.917412 2.563800 4.337579 4.871451 3.405554 2.139878 1.799026 0.000000 4.416194 4.285256 3.422577 6.379076 5.753666 2.222011 3.420419 5.617808 1.104000 2.228527 6.679784 6.839661 7.727049 6.460043 8.158847 5.833610 2.454330 2.787732 3.889441 4.297169 6.285443 5.763203 0.000000 3.468780 4.267695 2.946735 5.751107 4.748791 2.195692 2.795955 5.357198 1.107245 2.189004 5.426581 6.345697 7.046583 4.922661 6.903397 4.751846 3.088043 2.457088 2.754532 3.864465 6.252590 5.435503 1.786278 0.000000 4.455351 4.375654 3.435761 6.012957 5.266925 3.424047 2.222728 5.187149 2.232678 1.104494 6.347417 7.032315 6.969146 5.990322 7.584576 4.816580 3.950354 4.281700 2.464883 2.724895 6.012525 4.797352 2.717665 2.494687 0.000000 4.262648 3.274694 2.874884 5.428647 5.124050 2.791790 2.190253 4.276481 2.188688 1.107097 6.443538 6.283596 6.464830 6.498314 7.684561 4.893536 2.830588 3.867360 3.087830 2.466779 4.869223 4.051098 2.491187 3.093254 1.788067 0.000000 2.499316 4.431025 3.930363 2.978041 2.148701 4.711055 4.890695 4.259572 5.748409 6.104856 1.108276 2.863246 3.893940 2.164085 2.171864 3.066721 5.391178 4.246334 4.597165 5.348462 5.012346 4.831808 6.701806 5.557504 6.811046 6.758499 0.000000 2.683879 2.773542 3.238390 2.190744 2.800701 3.885227 4.667027 2.794727 5.357608 5.672455 3.378780 1.103258 3.516134 4.627109 4.246897 3.829717 3.958025 3.676818 5.034291 4.943913 3.041713 3.841876 6.099090 5.712107 6.673835 5.871895 2.868021 0.000000 4.006178 3.457749 4.372032 2.192770 3.538792 5.295966 5.555167 2.782039 6.703674 6.695667 4.206069 1.106565 2.780545 5.675556 4.520761 4.357647 5.217764 5.312903 5.997806 5.482134 2.497811 3.750127 7.457337 7.165596 7.675700 6.726965 3.939163 1.790544 0.000000 3.515864 4.103748 4.449795 2.204367 2.869569 5.381819 5.623895 3.521158 6.729028 6.886578 2.872269 1.105098 2.847457 4.378599 3.083747 3.848480 5.628695 5.136943 5.748017 5.748547 3.753106 4.361661 7.594463 6.917740 7.779189 7.196409 2.432255 1.792426 1.786132 0.000000 4.631536 4.013654 4.832792 2.190906 3.534343 6.226552 5.319064 2.580408 7.260523 6.692081 4.440706 2.892299 1.107823 5.777733 4.266291 3.678299 6.325314 6.574201 5.645433 4.781655 2.417847 2.728063 8.158558 7.690003 7.445290 6.719863 4.827407 3.859147 2.678787 3.340878 0.000000 4.092956 4.146875 4.447411 2.213975 2.755703 5.976807 4.544319 2.813462 6.740913 6.050410 3.593256 3.521951 1.107204 4.635556 3.361835 2.434860 6.357250 6.344152 4.570985 4.000075 3.285099 2.489868 7.751996 6.975589 6.613568 6.306263 4.345593 4.373405 3.839416 3.809395 1.787045 0.000000 4.391092 4.711998 5.104129 2.220069 3.027694 6.491076 5.659017 3.454917 7.530780 7.155318 3.309150 2.751793 1.100499 4.693747 2.692069 3.298726 6.827418 6.598495 5.671514 5.350440 3.703388 3.680386 8.524394 7.721827 7.851770 7.441158 3.734498 3.801059 2.997303 2.602454 1.777647 1.786111 0.000000 3.376075 5.451322 4.449937 4.314301 2.845476 5.413748 4.375746 5.200753 5.682215 5.599202 2.200858 5.190019 4.751176 1.108314 2.772144 2.551646 6.390146 5.298672 3.486878 4.749537 6.233946 5.107777 6.751148 5.166963 5.822736 6.512121 3.094186 5.355293 6.213522 5.045057 5.835648 4.425614 4.798531 0.000000 3.778031 6.108515 5.130846 4.871599 3.499654 5.805331 5.501263 5.998254 6.290251 6.606003 2.196919 5.239898 5.484474 1.105736 2.777512 3.748073 6.763570 5.348239 4.730401 6.055497 6.948757 6.204433 7.276310 5.692042 6.959729 7.525153 2.491437 5.260378 6.318606 4.821185 6.568703 5.477116 5.288369 1.787130 0.000000 2.422387 4.786554 3.590143 4.250048 2.723382 4.139782 3.909452 4.989821 4.504121 4.873479 2.198824 4.790558 5.212969 1.101962 3.498320 2.928167 5.162909 3.782806 3.170149 4.637360 6.021262 5.174251 5.497381 3.915167 5.256701 5.818984 2.525542 4.582412 5.882504 4.750650 6.223134 5.176813 5.375457 1.793888 1.792867 0.000000 4.198524 5.613789 5.279437 3.425458 2.834307 6.593684 5.498235 4.726600 7.296070 7.005189 2.209078 4.217162 3.042022 2.897532 1.106577 2.745445 7.299980 6.555761 5.001189 5.441450 5.463040 4.700017 8.385299 7.113423 7.448169 7.638352 3.101759 4.903668 4.984946 3.822671 4.094795 2.836788 2.613833 2.700698 3.293255 3.885658 0.000000 4.561633 6.391469 5.914413 4.297590 3.544524 6.960096 6.407043 5.759504 7.751263 7.801219 2.179204 4.556534 4.300155 2.651562 1.105751 3.858434 7.718782 6.635011 5.843588 6.611122 6.485803 5.990146 8.796114 7.422076 8.288419 8.528952 2.572964 5.044239 5.430924 3.832910 5.328378 4.415637 3.676459 2.933024 2.440243 3.695146 1.784001 0.000000 4.227704 5.485388 5.417140 3.077715 2.996685 6.598533 6.098780 4.623797 7.619406 7.563494 2.219004 3.183764 2.868493 3.500261 1.103112 3.506795 7.149940 6.394743 5.823932 6.128803 5.139110 4.983547 8.642209 7.544836 8.212378 8.092759 2.474240 3.939901 3.873620 2.435488 3.772102 3.307414 2.078497 3.840272 3.724522 4.368473 1.789941 1.779563 0.000000 0.9178939 0.4406168 0.3579055 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= 196 196 196 196 196 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 9101 LenP2D= 30135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.12D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 196 196 196 196 196 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -658.925922651381 -659.047892044237 -0.121969392856 -659.318561898996 -0.270669854759 -659.318809828950 -0.000247929954 -659.322632494468 -0.003822665518 -659.322707093424 -0.000074598956 -659.322713461150 -0.000006367726 -659.322792954082 -0.000079492931 -659.322793176582 -0.000000222500 -659.322793261412 -0.000000084831 -659.322793336656 -0.000000075243 -659.322793337584 -0.000000000928 -659.322793337707 -0.000000000123 -659.322793337716 -0.000000000008 -659.322793338 14 6.566050879050e+02 -3.864004694049e+03 1.383941059959e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 939524096 MDV= 745310930 LenX= 745310930 LenY= 745271285 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.17218996e-01 3.83994909e-02 5.79188456e-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 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 -0.002688873 -0.017270619 -0.013212523 0.018044040 0.020418639 -0.013184788 0.002611803 -0.000881426 -0.007278751 -0.003577699 0.005498218 0.008876365 -0.001970962 -0.002280590 -0.007838364 0.004700005 0.000043198 -0.004565342 -0.000961917 -0.002525576 0.006327247 -0.001970008 0.003091758 -0.002419769 0.008511821 -0.008354310 -0.004680907 0.009439313 0.001359700 0.006996201 -0.001648556 0.002300006 0.000746830 0.006203554 -0.004443496 -0.006684745 -0.007444074 0.000969551 -0.001798278 0.007666542 -0.002512566 -0.006953503 -0.008056600 0.002442889 -0.004616908 -0.004588817 0.000937755 0.004819701 -0.001782321 -0.000114346 0.004231909 -0.001186852 0.001047473 0.002649425 -0.000539427 -0.001420032 -0.001164221 -0.000358080 0.001659931 0.001510790 -0.006674112 0.001141337 0.004188860 -0.004953683 0.000607804 0.007995299 0.002153123 -0.000744911 -0.000179477 -0.000652834 -0.001123954 0.000720159 0.001615170 -0.000883046 0.001845076 -0.000032295 0.001117933 -0.000637068 0.002260798 -0.001087817 0.007493135 0.000580465 -0.000452281 -0.001470999 -0.001033693 0.008061168 0.000789272 -0.006440131 -0.002061173 -0.001183211 0.001552494 0.007679232 -0.000961892 0.002009031 -0.002033826 0.008053100 0.001595589 0.005817310 0.001431606 -0.000854055 -0.000910228 0.009343345 -0.006529712 -0.004519315 -0.002665644 -0.000039720 -0.000263779 -0.000659783 0.001939933 -0.000608312 0.007585774 -0.003304553 -0.005100272 -0.002519757 -0.003594709 -0.004602025 -0.000928167 0.020418639 0.005346583 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -659.338480221224 -659.338513071188 -0.000032849964 -659.338618135772 -0.000105064584 -659.338618244891 -0.000000109119 -659.338618832397 -0.000000587505 -659.338618862392 -0.000000029996 -659.338618885222 -0.000000022829 -659.338618885437 -0.000000000215 -659.338618885513 -0.000000000076 -659.338618885507 0.000000000006 -659.338618886 10 6.558905594843e+02 -3.835118067918e+03 1.369931359590e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 939524096 MDV= 745310930 LenX= 745310930 LenY= 745271285 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.755452 -18.753077 -9.987810 -9.943828 -9.935782 -9.914154 -9.899251 -9.889548 -9.889266 -9.886775 -9.886735 -9.881879 -9.880453 -9.874220 -9.871971 -0.957796 -0.894059 -0.760851 -0.733603 -0.707548 -0.645739 -0.633894 -0.616092 -0.606359 -0.600600 -0.586068 -0.523731 -0.514112 -0.493251 -0.462588 -0.453543 -0.437254 -0.420940 -0.404775 -0.403346 -0.381480 -0.378029 -0.372155 -0.365471 -0.359800 -0.347070 -0.341130 -0.334164 -0.329112 -0.321646 -0.313430 -0.307390 -0.305905 -0.296627 -0.292656 -0.290407 -0.288767 -0.283605 -0.277457 -0.273371 -0.258557 -0.248921 -0.204741 -0.198589 0.061908 0.067440 0.072283 0.083113 0.096255 0.102752 0.104915 0.111903 0.115440 0.118069 0.122525 0.128428 0.133937 0.138040 0.141632 0.148219 0.151963 0.156857 0.163255 0.167200 0.173097 0.176772 0.181509 0.183937 0.188395 0.192296 0.194170 0.198201 0.207611 0.215280 0.220099 0.224136 0.225199 0.229058 0.229708 0.237650 0.246414 0.253255 0.265697 0.267281 0.280353 0.284776 0.296544 0.307636 0.311631 0.319413 0.326296 0.330306 0.337657 0.338967 0.348596 0.364780 0.370826 0.381925 0.383793 0.397190 0.409370 0.415657 0.418224 0.421454 0.434732 0.441949 0.457846 0.462694 0.472963 0.484624 0.491739 0.494764 0.509573 0.527898 0.530751 0.549714 0.558010 0.584023 0.616631 0.622339 0.623182 0.674495 0.749025 0.787229 0.841442 0.852540 0.883668 0.895028 0.906760 0.927231 0.942196 0.959030 0.965996 0.977899 0.990344 1.003914 1.014368 1.021611 1.038556 1.056056 1.069302 1.076509 1.091199 1.098993 1.112431 1.121468 1.134917 1.140902 1.151629 1.164334 1.176449 1.179312 1.191650 1.211511 1.227849 1.237467 1.249986 1.267304 1.284431 1.311180 1.347320 1.356373 1.434560 1.447057 1.481457 1.501491 1.802090 1.871059 22.445099 22.495728 22.563971 22.593772 22.617597 22.621612 22.631177 22.659086 22.662565 22.678665 22.687457 22.706432 22.714768 41.586774 41.618048 29.116472 29.116057 15.961730 15.959171 15.957618 15.959325 15.958638 15.956669 15.957824 15.956098 15.958307 15.956798 15.955634 15.956170 15.956681 2.297906 2.667001 1.370355 1.442238 1.402005 1.443043 1.496669 1.342716 1.397117 1.565730 1.566300 1.428957 1.297532 1.508371 1.280895 1.424117 1.091840 1.101330 1.052211 1.110497 1.115364 1.169474 1.248586 1.162031 1.079004 1.170295 1.055548 1.243783 1.050441 1.282699 1.308074 1.218120 1.392360 1.285299 1.369560 1.268678 1.281157 1.481002 1.248449 1.207229 1.855089 1.973494 2.163273 2.346246 1.798336 1.927529 1.232335 1.220128 1.104601 1.183558 1.216741 1.165733 1.106967 1.260975 1.142375 1.203925 1.158525 1.251522 1.476410 1.305126 1.297680 1.193811 1.059380 1.337972 1.423088 1.352568 1.203283 1.228246 1.279233 1.489830 1.369958 1.470763 1.387462 1.223294 1.347817 1.422914 1.361407 1.449458 1.384618 1.360443 1.282497 1.526957 1.617575 1.343720 1.346273 1.468369 1.422501 1.432082 1.719581 1.567854 1.532443 2.042306 1.360269 1.451272 1.438087 1.564005 1.963809 2.136989 2.068844 1.551332 1.939395 2.519130 2.702296 2.043886 2.188297 2.160751 2.284875 2.231736 2.209062 1.717112 2.033121 2.069135 2.064568 1.869564 2.008094 1.925994 1.871869 1.747324 2.003041 1.878457 2.101116 2.136938 2.126681 2.331704 2.819382 2.757421 2.857568 2.925246 3.050890 2.943276 2.941485 2.993914 2.859351 2.981870 3.003305 3.035591 2.945103 2.956834 2.800856 2.780927 2.796719 2.676842 2.736104 2.791556 2.748237 2.744008 2.738468 2.813549 2.718190 2.737466 2.683000 2.695955 2.800828 2.793051 2.720607 2.823232 2.657034 2.723746 2.901548 2.851149 2.798907 2.947257 3.000060 2.975709 3.199098 3.148103 5.408266 5.402417 57.412138 57.419326 57.406699 57.408051 57.401637 57.402672 57.401781 57.390140 57.392414 57.388561 57.374411 57.381832 57.388816 105.840366 105.843798 6.558905594843D+02 PT2438.600S 2017-12-15T22:19:35.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 -0.296549 -0.239875 0.394062 0.323037 -0.044437 -0.544930 -0.472038 -0.434698 -0.441582 -0.454629 -0.112764 -0.761305 -0.757008 -0.745964 -0.721301 0.205001 0.240147 0.240536 0.221893 0.228367 0.226625 0.191762 0.223553 0.216634 0.218802 0.221188 0.229521 0.259168 0.207529 0.216859 0.217936 0.213601 0.217409 0.199166 0.211121 0.263624 0.209861 0.220265 0.209415 0.00000 -9.91415 -9.89925 -9.88955 -9.88927 -9.88677 -9.88674 -9.88188 -9.88045 -9.87422 -9.87197 -0.95780 -0.89406 -0.76085 -0.73360 -0.70755 -0.64574 -0.63389 -0.61609 -0.60636 -0.60060 -0.58607 -0.52373 -0.51411 -0.49325 -0.46259 -0.45354 -0.43725 -0.42094 -0.40477 -0.40335 -0.38148 -0.37803 -0.37215 -0.36547 -0.35980 -0.34707 -0.34113 -0.33416 -0.32911 -0.32165 -0.31343 -0.30739 -0.30590 -0.29663 -0.29266 -0.29041 -0.28877 -0.28361 -0.27746 -0.27337 -0.25856 -0.24892 -0.20474 -0.19859 0.06191 0.06744 0.07228 0.08311 0.09626 0.10275 0.10492 0.11190 0.11544 0.11807 0.12253 0.12843 0.13394 0.13804 0.14163 0.14822 0.15196 0.15686 0.16326 0.16720 0.17310 0.17677 0.18151 0.18394 0.18840 0.19230 0.19417 0.19820 0.20761 0.21528 0.22010 0.22414 0.22520 0.22906 0.22971 0.23765 0.24641 0.25326 0.26570 0.26728 0.28035 0.28478 0.29654 0.30764 0.31163 0.31941 0.32630 0.33031 0.33766 0.33897 0.34860 0.36478 0.37083 0.38192 0.38379 0.39719 0.40937 0.41566 0.41822 0.42145 0.43473 0.44195 0.45785 0.46269 0.47296 0.48462 0.49174 0.49476 0.50957 0.52790 0.53075 0.54971 0.55801 0.58402 0.61663 0.62234 0.62318 0.67450 0.74902 0.78723 0.84144 0.85254 0.88367 0.89503 0.90676 0.92723 0.94220 0.95903 0.96600 0.97790 0.99034 1.00391 1.01437 1.02161 1.03856 1.05606 1.06930 1.07651 1.09120 1.09899 1.11243 1.12147 1.13492 1.14090 1.15163 1.16433 1.17645 1.17931 1.19165 1.21151 1.22785 1.23747 1.24999 1.26730 1.28443 1.31118 1.34732 1.35637 1.43456 1.44706 1.48146 1.50149 1.80209 1.87106 22.44510 22.49573 22.56397 22.59377 22.61760 22.62161 22.63118 22.65909 22.66257 22.67866 22.68746 22.70643 22.71477 41.58677 41.61805 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 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0.27604 0.51062 0.27928 0.51422 0.25208 0.51058 0.29485 0.51175 0.27826 0.50889 0.23648 0.51114 0.28057 0.51075 0.27398 0.51506 0.27414 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 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 -0.304222 -0.255265 0.385111 0.316496 -0.028261 -0.542191 -0.469304 -0.419105 -0.418636 -0.433773 -0.111193 -0.742103 -0.755868 -0.732791 -0.714474 0.185995 0.237753 0.239271 0.217376 0.223933 0.228062 0.186056 0.222081 0.205338 0.218259 0.212823 0.228018 0.257207 0.200408 0.211743 0.213897 0.210102 0.233701 0.194574 0.209993 0.254626 0.208285 0.215278 0.210800 0.00000 -3.62816848e-01 -3.40091341e-02 6.46231050e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9222 -0.0864 1.6426 1.8857 -90.7936 -94.7367 -94.0127 -3.0701 0.6971 1.2634 2.3874 -1.5557 -0.8317 -3.0701 0.6971 1.2634 28.3462 0.6342 -3.9946 -0.9085 -8.6648 -7.1546 8.5600 -3.6969 0.0103 -0.0775 -2928.1153 -1246.8133 -534.1261 65.9733 2.6563 43.3105 9.2820 -7.8715 2.3231 -706.7437 -581.5199 -305.2456 2.3005 9.4563 22.2486 0 -659.3386189 6.992E-9 2.745E-5 1.7749577,-1.1565952,-0.6183625,-2.2825284,0.5182621,0.9393217 C01 [X(C13H24O2)] -0.3628168 -0.0340091 0.6462311 @ 0.000042501 0.000051958 0.000046061 -0.000028856 0.000002025 -0.000022801 -0.000110752 -0.000031269 -0.000047311 -0.000015115 -0.000055999 -0.000012193 -0.000047059 0.000010030 -0.000061022 -0.000017859 -0.000009085 0.000015915 0.000037188 -0.000084987 0.000068886 0.000020542 -0.000004022 0.000004165 -0.000033146 -0.000007341 0.000004396 -0.000022643 0.000047244 -0.000026060 0.000033757 0.000068759 0.000085567 0.000018702 -0.000007015 0.000010862 0.000012339 -0.000017196 -0.000004414 -0.000011213 0.000010094 0.000000300 -0.000020360 0.000009359 0.000003216 0.000011560 0.000013088 0.000005027 0.000014142 -0.000022477 0.000014982 -0.000011553 -0.000001285 -0.000025088 0.000024235 0.000036775 0.000018031 0.000003580 0.000012353 -0.000003133 0.000009858 0.000005465 -0.000000517 -0.000006243 0.000004721 -0.000027413 0.000025156 -0.000008641 -0.000022079 0.000016164 0.000060113 0.000005333 0.000012162 -0.000024580 0.000035116 -0.000022978 -0.000069180 0.000006762 0.000004825 0.000002151 -0.000017832 -0.000001286 0.000002558 0.000006686 -0.000000394 -0.000009760 -0.000006876 0.000010476 0.000004168 -0.000002061 0.000008399 -0.000002765 -0.000008016 0.000001990 0.000009571 -0.000021591 -0.000007162 -0.000003109 0.000004207 -0.000007724 0.000004360 -0.000010361 0.000018874 -0.000006009 0.000016490 0.000007630 0.000007306 -0.000012946 0.000006978 -0.000006655 -0.000008770 0.000004111 0.000006157 0.000000289 0.000019173 0.000003122 -0.000011808 188.13789999999995 AuxInfo=1/0/N:14,15,12,13,9,10,6,7,8,11,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/rA:39OOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s1s4;s3;s3;s2s4;s6;s7s9;s5;s4;s4;s11;s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000236674 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:14,15,12,13,9,10,6,7,8,11,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/rA:39OOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s1s4;s3;s3;s2s4;s6;s7s9;s5;s4;s4;s11;s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16670.inp" -scrdir="/scratch/" chk=000236674-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000236674 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 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 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 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 (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| 0.000188 0.000054 0.054691 0.016931 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.295382e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1149.9574959762 198 456 198 59 59 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 39 39 39 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 0 188.13789999999995 AuxInfo=1/0/N:14,15,12,13,9,10,6,7,8,11,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/rA:39OOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s1s4;s3;s3;s2s4;s6;s7s9;s5;s4;s4;s11;s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.401921 0.000000 1.463951 1.475391 0.000000 2.486078 2.544989 2.968543 0.000000 1.493505 2.921735 2.498349 1.570248 0.000000 2.433287 2.430049 1.546815 4.314815 3.818766 0.000000 2.527691 2.529366 1.565424 3.794107 3.132167 2.493360 0.000000 2.809014 1.467780 2.439263 1.562243 2.507268 3.761947 3.104855 0.000000 3.414508 3.556512 2.473467 5.435338 4.707401 1.549799 2.428831 4.782734 0.000000 3.647758 3.339933 2.461651 5.179635 4.569816 2.429808 1.549840 4.295449 1.550603 0.000000 2.382688 4.339053 3.754618 2.704182 1.553859 4.790811 4.398113 3.975388 5.642331 5.746545 0.000000 3.041334 3.092455 3.668501 1.546189 2.576044 4.634103 4.884638 2.545408 6.010911 6.087341 3.151602 0.000000 3.874038 3.821438 4.321783 1.552536 2.600090 5.767273 4.789854 2.467688 6.754974 6.259671 3.393680 2.556474 0.000000 2.838592 5.122820 4.130072 4.011116 2.531918 4.944712 4.430339 5.011257 5.424604 5.606258 1.550399 4.595727 4.703257 0.000000 3.819923 5.426893 5.079415 3.236594 2.614205 6.251987 5.584971 4.695698 7.101899 7.038327 1.547133 3.660336 3.216360 2.529524 0.000000 2.136018 3.277189 2.742579 2.185910 1.117106 4.176581 2.766805 2.740454 4.747908 4.296350 2.184110 3.519595 2.742648 2.693316 2.946264 0.000000 3.206018 2.348001 2.153346 4.608273 4.468203 1.104008 3.137706 3.811643 2.200448 2.896937 5.550738 4.761134 6.048298 5.902037 6.944979 4.882258 0.000000 2.407695 3.079050 2.184164 4.508083 3.888679 1.101774 3.318383 4.298143 2.235889 3.390380 4.537430 4.555877 6.028647 4.640708 6.051306 4.447822 1.788774 0.000000 2.533918 3.376086 2.183822 4.041139 2.990562 3.063351 1.106699 3.741320 2.830457 2.187670 3.973912 5.188968 4.936006 3.683176 5.139152 2.448797 3.929934 3.631559 0.000000 3.166196 2.629410 2.241422 3.679381 3.332137 3.386978 1.103276 2.782455 3.407069 2.223005 4.737501 4.956222 4.382962 4.952533 5.695878 2.764361 3.810930 4.265615 1.791243 0.000000 3.784460 2.049451 3.350143 2.200362 3.481408 4.470692 4.063777 1.104054 5.567569 5.088775 4.844580 2.721400 2.760826 6.008330 5.410392 3.778701 4.271296 5.004182 4.796013 3.651139 0.000000 3.263770 2.125725 2.758929 2.194130 2.798346 4.187174 2.814587 1.113372 4.892124 4.071356 4.308487 3.500358 2.599235 5.156159 4.917411 2.563800 4.337578 4.871450 3.405554 2.139878 1.799026 0.000000 4.416194 4.285256 3.422577 6.379075 5.753666 2.222011 3.420420 5.617808 1.104000 2.228526 6.679784 6.839661 7.727049 6.460044 8.158847 5.833610 2.454331 2.787733 3.889441 4.297169 6.285443 5.763203 0.000000 3.468779 4.267694 2.946734 5.751106 4.748791 2.195692 2.795955 5.357197 1.107244 2.189004 5.426580 6.345697 7.046582 4.922661 6.903396 4.751845 3.088043 2.457088 2.754532 3.864465 6.252590 5.435502 1.786278 0.000000 4.455351 4.375654 3.435761 6.012957 5.266925 3.424047 2.222728 5.187149 2.232678 1.104495 6.347416 7.032315 6.969145 5.990322 7.584575 4.816580 3.950355 4.281701 2.464883 2.724895 6.012525 4.797352 2.717665 2.494688 0.000000 4.262648 3.274695 2.874884 5.428647 5.124051 2.791791 2.190254 4.276480 2.188688 1.107097 6.443538 6.283597 6.464830 6.498315 7.684561 4.893536 2.830588 3.867361 3.087830 2.466779 4.869223 4.051098 2.491187 3.093254 1.788067 0.000000 2.499317 4.431025 3.930363 2.978041 2.148701 4.711056 4.890696 4.259573 5.748410 6.104857 1.108277 2.863246 3.893940 2.164085 2.171864 3.066722 5.391179 4.246334 4.597166 5.348463 5.012346 4.831808 6.701807 5.557504 6.811046 6.758500 0.000000 2.683878 2.773541 3.238389 2.190744 2.800701 3.885227 4.667027 2.794727 5.357608 5.672455 3.378781 1.103258 3.516134 4.627109 4.246897 3.829717 3.958024 3.676817 5.034291 4.943913 3.041713 3.841876 6.099090 5.712107 6.673835 5.871894 2.868021 0.000000 4.006178 3.457749 4.372032 2.192770 3.538791 5.295965 5.555167 2.782039 6.703674 6.695667 4.206069 1.106565 2.780545 5.675556 4.520760 4.357647 5.217764 5.312903 5.997806 5.482134 2.497810 3.750127 7.457337 7.165595 7.675700 6.726964 3.939163 1.790544 0.000000 3.515864 4.103748 4.449795 2.204367 2.869569 5.381819 5.623896 3.521158 6.729028 6.886578 2.872270 1.105097 2.847458 4.378600 3.083747 3.848481 5.628695 5.136942 5.748017 5.748548 3.753106 4.361661 7.594463 6.917740 7.779189 7.196410 2.432256 1.792426 1.786132 0.000000 4.631536 4.013654 4.832793 2.190907 3.534343 6.226553 5.319064 2.580408 7.260523 6.692081 4.440707 2.892300 1.107823 5.777734 4.266291 3.678300 6.325315 6.574201 5.645433 4.781656 2.417847 2.728063 8.158558 7.690002 7.445290 6.719863 4.827407 3.859147 2.678787 3.340879 0.000000 4.092956 4.146875 4.447411 2.213975 2.755704 5.976808 4.544319 2.813462 6.740913 6.050411 3.593256 3.521951 1.107203 4.635557 3.361835 2.434861 6.357250 6.344152 4.570985 4.000076 3.285099 2.489868 7.751996 6.975589 6.613569 6.306263 4.345594 4.373404 3.839415 3.809395 1.787045 0.000000 4.391092 4.711998 5.104130 2.220069 3.027694 6.491076 5.659017 3.454918 7.530781 7.155319 3.309150 2.751794 1.100499 4.693747 2.692069 3.298727 6.827418 6.598495 5.671514 5.350441 3.703388 3.680387 8.524394 7.721826 7.851770 7.441158 3.734498 3.801059 2.997304 2.602454 1.777648 1.786111 0.000000 3.376075 5.451323 4.449938 4.314301 2.845475 5.413749 4.375746 5.200753 5.682215 5.599203 2.200858 5.190019 4.751176 1.108314 2.772144 2.551646 6.390147 5.298672 3.486878 4.749538 6.233946 5.107777 6.751148 5.166963 5.822736 6.512121 3.094186 5.355293 6.213522 5.045058 5.835648 4.425615 4.798531 0.000000 3.778031 6.108515 5.130846 4.871599 3.499654 5.805331 5.501263 5.998254 6.290251 6.606004 2.196919 5.239898 5.484473 1.105736 2.777512 3.748073 6.763570 5.348239 4.730401 6.055497 6.948757 6.204433 7.276310 5.692041 6.959729 7.525154 2.491437 5.260378 6.318606 4.821185 6.568703 5.477116 5.288369 1.787130 0.000000 2.422387 4.786554 3.590143 4.250047 2.723381 4.139783 3.909451 4.989821 4.504121 4.873479 2.198823 4.790557 5.212968 1.101962 3.498319 2.928166 5.162909 3.782806 3.170149 4.637360 6.021261 5.174250 5.497381 3.915166 5.256701 5.818984 2.525542 4.582412 5.882504 4.750649 6.223134 5.176813 5.375457 1.793888 1.792867 0.000000 4.198525 5.613789 5.279438 3.425459 2.834307 6.593685 5.498236 4.726601 7.296070 7.005189 2.209078 4.217163 3.042022 2.897533 1.106577 2.745446 7.299981 6.555761 5.001189 5.441450 5.463040 4.700017 8.385300 7.113423 7.448169 7.638352 3.101759 4.903668 4.984946 3.822672 4.094796 2.836789 2.613833 2.700698 3.293255 3.885657 0.000000 4.561633 6.391468 5.914413 4.297590 3.544523 6.960096 6.407043 5.759504 7.751263 7.801220 2.179203 4.556534 4.300155 2.651561 1.105751 3.858434 7.718782 6.635010 5.843588 6.611122 6.485803 5.990146 8.796114 7.422075 8.288418 8.528953 2.572964 5.044239 5.430924 3.832911 5.328378 4.415637 3.676458 2.933023 2.440243 3.695145 1.784001 0.000000 4.227704 5.485388 5.417141 3.077715 2.996685 6.598533 6.098780 4.623797 7.619406 7.563495 2.219004 3.183764 2.868493 3.500262 1.103113 3.506795 7.149941 6.394743 5.823933 6.128804 5.139110 4.983547 8.642210 7.544836 8.212378 8.092760 2.474241 3.939902 3.873620 2.435489 3.772102 3.307414 2.078496 3.840272 3.724522 4.368474 1.789941 1.779563 0.000000 C13H24O2 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 0 188.13789999999995 AuxInfo=1/0/N:14,15,12,13,9,10,6,7,8,11,5,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)/rA:39OOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s1s4;s3;s3;s2s4;s6;s7s9;s5;s4;s4;s11;s11;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9178939 0.4406168 0.3579055 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= 9591 NPrTT= 47358 LenC2= 9101 LenP2D= 30135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.12D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 196 196 196 196 196 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -658.959494596243 -659.073377842729 -0.113883246486 -659.333550487674 -0.260172644944 -659.333853402245 -0.000302914571 -659.338474838876 -0.004621436632 -659.338568220724 -0.000093381848 -659.338575107289 -0.000006886565 -659.338546365596 0.000028741693 -659.338546746943 -0.000000381347 -659.338546812687 -0.000000065745 -659.338546962494 -0.000000149807 -659.338546964254 -0.000000001760 -659.338546964417 -0.000000000163 -659.338546964425 -0.000000000008 -659.338546964398 0.000000000027 -659.338546964 15 6.558908272151e+02 -3.835118318836e+03 1.369931448680e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153703. IVT= 138952 IEndB= 138952 NGot= 939524096 MDV= 745310594 LenX= 745310594 LenY= 745270949 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= 19701 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198026001. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 8.20D-15 1.00D-09 XBig12= 1.27D+02 2.09D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.20D-15 1.00D-09 XBig12= 1.32D+01 5.35D-01. 117 vectors produced by pass 2 Test12= 8.20D-15 1.00D-09 XBig12= 1.66D-02 1.11D-02. 117 vectors produced by pass 3 Test12= 8.20D-15 1.00D-09 XBig12= 3.06D-06 1.33D-04. 48 vectors produced by pass 4 Test12= 8.20D-15 1.00D-09 XBig12= 1.33D-10 1.07D-06. 3 vectors produced by pass 5 Test12= 8.20D-15 1.00D-09 XBig12= 7.42D-15 7.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 519 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.151 3.777 139.707 1.923 1.063 123.708 230.240 1.428 223.750 5.836 2.254 213.837 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2853.700S 2017-12-15T22:31:37.000+01:00 -18.75544 -18.75306 -9.98780 -9.94383 -9.93578 -9.91415 -9.89926 -9.88954 -9.88926 -9.88677 -9.88673 -9.88188 -9.88045 -9.87422 -9.87198 -0.95779 -0.89406 -0.76085 -0.73360 -0.70755 -0.64574 -0.63389 -0.61609 -0.60636 -0.60060 -0.58607 -0.52373 -0.51411 -0.49325 -0.46259 -0.45354 -0.43725 -0.42094 -0.40477 -0.40335 -0.38148 -0.37803 -0.37215 -0.36547 -0.35980 -0.34707 -0.34113 -0.33416 -0.32911 -0.32165 -0.31343 -0.30739 -0.30591 -0.29663 -0.29266 -0.29041 -0.28877 -0.28360 -0.27746 -0.27337 -0.25855 -0.24892 -0.20474 -0.19859 0.06191 0.06746 0.07229 0.08312 0.09626 0.10275 0.10491 0.11190 0.11544 0.11807 0.12253 0.12844 0.13394 0.13804 0.14163 0.14823 0.15196 0.15686 0.16326 0.16721 0.17310 0.17676 0.18151 0.18394 0.18839 0.19230 0.19417 0.19820 0.20761 0.21528 0.22010 0.22414 0.22520 0.22906 0.22971 0.23765 0.24642 0.25326 0.26570 0.26728 0.28036 0.28478 0.29655 0.30763 0.31163 0.31941 0.32630 0.33031 0.33767 0.33898 0.34862 0.36478 0.37083 0.38193 0.38379 0.39720 0.40938 0.41566 0.41823 0.42146 0.43473 0.44196 0.45785 0.46270 0.47297 0.48464 0.49170 0.49476 0.50959 0.52790 0.53076 0.54974 0.55801 0.58406 0.61665 0.62235 0.62323 0.67447 0.74902 0.78728 0.84145 0.85256 0.88367 0.89502 0.90677 0.92723 0.94221 0.95902 0.96600 0.97791 0.99034 1.00392 1.01437 1.02161 1.03855 1.05606 1.06931 1.07651 1.09120 1.09900 1.11243 1.12147 1.13492 1.14091 1.15164 1.16434 1.17645 1.17931 1.19165 1.21152 1.22785 1.23746 1.24998 1.26730 1.28443 1.31119 1.34733 1.35637 1.43456 1.44707 1.48146 1.50150 1.80210 1.87107 22.44510 22.49573 22.56397 22.59378 22.61760 22.62161 22.63118 22.65909 22.66256 22.67867 22.68746 22.70643 22.71477 41.58678 41.61806 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 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 -0.304322 -0.255377 0.385657 0.316410 -0.028414 -0.542319 -0.469468 -0.419015 -0.418549 -0.433743 -0.110998 -0.742037 -0.755958 -0.732810 -0.714614 0.185995 0.237752 0.239275 0.217368 0.223930 0.228015 0.186056 0.222074 0.205306 0.218244 0.212796 0.227961 0.257188 0.200404 0.211730 0.213909 0.210121 0.233750 0.194586 0.210009 0.254623 0.208331 0.215296 0.210837 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 O O C C C C C C C C C C C C C -0.304322 -0.255377 0.385657 0.316410 0.157581 -0.065292 -0.028169 -0.004944 0.008831 -0.002703 0.116964 -0.072715 -0.098178 -0.073593 -0.080149 0.00000 -3.58974339e-01 5.85599662e-02 -6.46576314e-01 1.63151201e+02 3.77664966e+00 1.39707104e+02 1.92300895e+00 1.06290052e+00 1.23708265e+02 -15.6290 -11.7948 -0.0009 -0.0007 -0.0004 5.3516 26.5906 50.7187 75.4195 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.3559 50.3535 75.2916 95.5256 154.9258 164.0183 199.3326 204.8488 213.9811 229.4892 230.3325 258.3898 285.1680 305.5313 309.8318 322.9111 334.0372 385.9705 404.7392 414.0627 448.8837 477.6074 492.4080 526.0053 547.0287 587.0846 668.6797 712.2136 769.8652 784.6670 828.3484 845.4105 856.6505 891.9319 907.6143 909.6144 912.5869 922.7143 935.2123 936.9363 958.3433 966.1463 974.4904 985.9943 999.7848 1023.1877 1035.0919 1051.4175 1066.5783 1116.5135 1133.4235 1152.6003 1172.7629 1173.5420 1178.8100 1190.7245 1213.0015 1217.3082 1220.8405 1244.8445 1279.4405 1281.7304 1281.9554 1304.9505 1308.3146 1310.8046 1319.7174 1326.0047 1347.7314 1360.2533 1371.6395 1379.1703 1392.3194 1399.6311 1445.7094 1451.6261 1453.8253 1461.4919 1465.9391 1466.2652 1467.4314 1475.3970 1475.9445 1478.5352 1487.0651 1489.3755 1505.0658 2901.7448 2932.3828 2969.2736 2970.1948 2977.9238 2979.9214 2994.3774 2995.1312 2995.3814 3000.1273 3025.4538 3048.6851 3056.8945 3058.2990 3060.2050 3065.6609 3067.4056 3068.1923 3077.6447 3084.6196 3094.3787 3100.6313 3101.8490 3108.0642 2.5573 2.5877 3.0357 3.3339 1.6436 1.8255 1.6771 1.1311 1.2001 1.9567 1.9226 1.6422 2.6804 2.6477 3.1411 1.8532 2.3072 3.0299 2.2181 2.2496 2.4168 4.2157 3.0475 3.3349 2.0734 3.9149 3.9405 2.8422 3.1751 2.9396 1.9787 2.1951 1.9589 2.2715 2.5160 2.1513 1.6201 1.9248 1.5678 1.4114 1.5951 2.0909 1.9697 1.6495 2.1590 1.4709 1.9021 1.7010 3.0827 2.2627 2.4801 2.2246 2.1474 1.9029 1.7724 2.2900 2.3716 1.8203 1.4056 1.4453 1.4068 1.2812 1.3816 1.2730 1.4418 1.4161 1.4316 1.6126 1.4023 1.2917 1.2095 1.2061 1.2235 1.2030 1.0899 1.0808 1.0782 1.0511 1.0638 1.0761 1.0531 1.0537 1.0966 1.0571 1.0522 1.0540 1.0515 1.0818 1.0669 1.0389 1.0390 1.0375 1.0368 1.0630 1.0716 1.0709 1.0641 1.0626 1.0983 1.0958 1.0981 1.0982 1.1009 1.0982 1.0983 1.1039 1.0989 1.0989 1.1036 1.0980 1.0946 0.0010 0.0039 0.0101 0.0179 0.0232 0.0289 0.0393 0.0280 0.0324 0.0607 0.0601 0.0646 0.1284 0.1456 0.1777 0.1138 0.1517 0.2659 0.2141 0.2272 0.2869 0.5666 0.4354 0.5436 0.3656 0.7950 1.0381 0.8494 1.1088 1.0664 0.7999 0.9244 0.8470 1.0647 1.2212 1.0487 0.7949 0.9655 0.8079 0.7300 0.8631 1.1499 1.1021 0.9448 1.2715 0.9073 1.2007 1.1079 2.0662 1.6619 1.8772 1.7412 1.7402 1.5441 1.4511 1.9129 2.0560 1.5893 1.2343 1.3196 1.3568 1.2401 1.3378 1.2772 1.4540 1.4336 1.4690 1.6706 1.5007 1.4082 1.3407 1.3517 1.3974 1.3885 1.3421 1.3418 1.3426 1.3228 1.3469 1.3630 1.3361 1.3514 1.4075 1.3615 1.3708 1.3775 1.4033 5.3669 5.4053 5.3967 5.4004 5.4207 5.4245 5.6156 5.6641 5.6612 5.6429 5.7309 6.0144 6.0331 6.0512 6.0597 6.0960 6.0880 6.0918 6.1605 6.1606 6.1997 6.2512 6.2242 6.2299 0.0386 0.0571 0.3558 0.7670 0.2326 0.0597 1.0139 0.1447 0.2513 2.0435 0.5207 0.2203 1.1441 6.9518 2.8866 0.4123 0.3338 4.3696 0.4040 0.5385 0.7820 9.3916 0.9165 1.4086 1.4235 4.4360 2.1398 3.9688 3.6413 28.6653 6.7188 0.1220 10.7017 6.4564 1.7798 2.1117 9.9440 35.2893 30.5264 3.2063 12.0432 0.0688 23.9145 19.1628 9.2072 3.9559 60.7191 1.1979 141.1854 1.7548 6.0467 20.0174 23.1906 17.9232 12.3003 12.3269 2.9985 1.6623 2.9599 1.9868 2.0151 6.9922 0.2437 8.4433 3.8340 0.0256 10.7697 24.8121 0.1921 4.5669 13.0651 29.6276 16.7971 22.5027 5.2720 8.1548 9.8732 6.3004 2.9219 7.7989 9.5557 10.0639 5.4423 10.5188 14.0273 18.4989 20.4450 27.7711 63.2588 32.1808 33.8798 35.8970 33.5537 41.4456 31.2004 27.1887 22.9666 13.7868 18.0325 31.6813 13.3064 31.8505 36.4284 45.0035 99.1438 38.7258 39.7032 13.2185 26.3970 22.2632 33.9113 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 0.03 -0.05 -0.01 -0.03 -0.07 0.01 0.01 -0.08 -0.01 -0.02 -0.01 0.01 0.02 -0.02 0.00 0.01 -0.08 -0.02 0.01 -0.09 -0.02 -0.04 -0.04 0.01 -0.13 0.17 0.03 -0.01 0.19 0.01 0.05 0.01 -0.01 -0.02 0.02 0.02 -0.03 0.01 0.02 0.09 -0.01 -0.02 0.05 0.05 -0.01 0.02 -0.03 -0.01 0.16 -0.09 -0.18 -0.02 -0.26 0.09 -0.15 -0.18 -0.12 0.15 -0.21 0.03 -0.07 -0.04 0.02 -0.03 -0.05 0.01 -0.11 0.35 0.03 -0.35 0.13 0.07 -0.12 0.30 0.03 0.18 0.27 -0.02 0.05 0.02 -0.01 -0.01 0.00 0.01 -0.05 0.02 0.02 0.00 0.04 0.02 -0.06 0.01 0.03 -0.03 0.00 0.02 -0.02 0.04 0.02 0.10 -0.01 -0.02 0.11 0.01 -0.03 0.09 -0.03 -0.02 0.05 0.05 -0.01 0.07 0.06 -0.01 0.03 0.06 0.00 -0.01 -0.01 0.03 0.01 0.01 0.03 -0.01 0.01 0.01 0.00 -0.01 0.02 0.00 -0.01 0.02 0.02 0.03 -0.03 -0.05 0.00 -0.01 0.01 -0.02 0.05 0.00 0.02 -0.07 -0.05 -0.01 -0.06 -0.03 -0.03 0.00 -0.03 0.00 0.02 0.02 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