Gaussian 09 GINC-KIMIK2077 CBGUSER 000269836 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 304.2777999999998 0 1 AuxInfo=1/0/N:22,23,18,19,20,21,12,13,14,15,9,16,17,11,7,4,8,5,10,6,2,3,1/E:(3,4)(5,6)(9,10)(12,13)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:41SO1O1CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s1s5;s4;s7;s5;s1;s6;s9;s11s12;s8;s8;s10;s10;s14;s15;s16;s17;s18s19;s20s21;s4;s4;s7;s7;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24965.inp" -scrdir="/scratch/" chk=000269836.chk nprocshared=4 mem=3GB #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 000269836 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 4 4 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 2 3 6 10 5 7 24 25 6 9 11 8 26 27 14 15 12 28 16 17 13 29 13 30 31 18 32 19 33 20 34 21 35 22 36 22 37 23 38 23 39 40 41 1.4573 1.4591 1.7391 1.7413 1.5037 1.5406 1.1096 1.1151 1.4003 1.411 1.4052 1.5048 1.1058 1.1171 1.4014 1.4049 1.392 1.0891 1.3972 1.3969 1.3923 1.099 1.402 1.0908 1.088 1.3989 1.0869 1.3951 1.0975 1.399 1.096 1.3973 1.1002 1.3974 1.0881 1.4003 1.0886 1.3987 1.0888 1.3999 1.0887 1.0872 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 5 5 5 7 7 24 4 4 6 1 1 5 4 4 4 8 8 26 7 7 14 5 5 12 1 1 16 6 6 13 9 9 13 11 11 12 8 8 18 8 8 19 10 10 20 10 10 21 14 14 22 15 15 22 16 16 23 17 17 23 18 18 19 20 20 21 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 6 10 6 10 10 7 24 25 24 25 25 6 9 9 5 11 11 8 26 27 26 27 27 14 15 15 12 28 28 16 17 17 13 29 29 13 30 30 12 31 31 18 32 32 19 33 33 20 34 34 21 35 35 22 36 36 22 37 37 23 38 38 23 39 39 19 40 40 21 41 41 118.5788 110.0472 108.1816 107.288 107.5291 104.2745 110.7349 110.9342 112.0826 109.5335 108.6616 104.6956 123.2943 117.5102 119.1919 124.3812 115.9902 119.619 110.2274 110.4253 109.216 111.5607 109.1768 106.1236 120.9751 119.2394 119.7847 120.6912 119.5079 119.7987 119.5288 120.4257 120.0179 121.0142 119.5953 119.3862 120.0785 120.0752 119.8459 119.3957 120.3754 120.2274 119.9221 120.2331 119.8444 120.0185 119.2481 120.7325 120.0078 120.122 119.8647 120.2024 119.8558 119.9417 120.2458 119.7805 119.9736 120.1818 119.8558 119.9619 119.8625 119.9878 120.1482 119.7304 120.1147 120.1535 119.8469 120.1256 120.0271 120.1699 119.9423 119.8872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 10 10 2 2 3 3 6 6 7 7 24 24 25 25 5 5 5 24 24 24 25 25 25 4 4 9 9 4 4 6 6 1 1 5 5 4 4 26 26 27 27 7 7 15 15 7 7 14 14 5 5 28 28 1 1 17 17 1 1 16 16 6 6 29 29 9 9 30 30 8 8 32 32 8 8 33 33 10 10 34 34 10 10 35 35 14 14 36 36 15 15 37 37 16 16 38 38 17 17 39 39 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 6 6 6 10 10 10 10 10 10 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 9 9 9 9 11 11 11 11 8 8 8 8 8 8 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 5 11 5 11 5 11 16 17 16 17 16 17 6 9 6 9 6 9 8 26 27 8 26 27 8 26 27 1 11 1 11 12 28 12 28 13 29 13 29 14 15 14 15 14 15 18 32 18 32 19 33 19 33 13 30 13 30 20 34 20 34 21 35 21 35 12 31 12 31 11 31 11 31 22 36 22 36 22 37 22 37 23 38 23 38 23 39 23 39 19 40 19 40 18 40 18 40 21 41 21 41 20 41 20 41 -34.3412 144.5216 -164.6483 14.2145 81.4808 -99.6564 -147.791 30.2991 -18.6107 159.4794 95.0886 -86.8213 88.4544 -90.8425 -149.7022 31.001 -33.0666 147.6366 -170.8909 65.3892 -50.9464 66.4474 -57.2725 -173.608 -47.3768 -171.0967 72.5677 0.6107 -178.2135 179.8963 1.0721 178.9054 -0.5549 -0.4213 -179.8816 179.9343 -0.8259 -1.1453 178.0945 -96.4791 83.1907 26.5798 -153.7504 143.5527 -36.7776 179.8205 -0.4132 0.1525 179.9188 -179.8319 0.4986 -0.1582 -179.8276 -0.1848 -179.9245 179.2739 -0.4657 179.2222 0.08 1.1243 -178.018 -179.1328 0.745 -1.0521 178.8257 0.5368 -179.9079 -178.7046 0.8507 0.1301 -179.4259 179.8703 0.3144 -0.0933 179.7851 -179.8605 0.0179 0.1041 -179.6526 179.7686 0.0119 -0.544 179.9109 178.6004 -0.9447 0.3973 179.9632 -179.4804 0.0855 0.0387 179.8317 -179.8395 -0.0465 -0.0442 -179.8374 179.7122 -0.081 -0.1101 -179.8302 179.4343 -0.2858 0.1838 179.9041 -179.382 0.3383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 80736 LenC2= 14016 LenP2D= 43722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.72D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00478 0.00570 0.00952 0.01184 0.01515 0.01524 0.01772 0.01929 0.02031 0.02040 0.02054 0.02076 0.02093 0.02094 0.02098 0.02100 0.02103 0.02104 0.02105 0.02110 0.02111 0.02113 0.02117 0.02123 0.02128 0.02129 0.02135 0.02153 0.02176 0.02318 0.03004 0.04286 0.05371 0.05516 0.05775 0.09048 0.09290 0.10232 0.10521 0.12667 0.13282 0.13695 0.15732 0.15792 0.15887 0.15995 0.15999 0.15999 0.16000 0.16000 0.16000 0.16002 0.16004 0.16005 0.16023 0.16041 0.17868 0.19150 0.20654 0.21576 0.22001 0.22003 0.22017 0.22056 0.22063 0.22421 0.22798 0.23470 0.23747 0.24521 0.25154 0.25478 0.26068 0.28999 0.30348 0.31896 0.31985 0.32477 0.32649 0.32958 0.33076 0.33712 0.33852 0.33991 0.34125 0.34728 0.34779 0.34925 0.34956 0.34967 0.34996 0.35042 0.35080 0.35157 0.35354 0.38483 0.41196 0.41605 0.41675 0.41767 0.41959 0.43774 0.45103 0.45163 0.45505 0.45602 0.45783 0.45873 0.45946 0.46149 0.46170 0.46578 0.51617 0.57772 0.59516 0.90883 RFO step: Lambda=-1.58596826D-07. 1 2 3 0.00183958 0.00000174 0.00000000 0.00000071 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 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 3.09813 3.09717 3.63831 3.59419 2.86967 2.95949 2.09056 2.08262 2.67340 2.68912 2.65538 2.87333 2.09128 2.08594 2.67996 2.68534 2.66645 2.07242 2.65382 2.65180 2.66784 2.07083 2.67215 2.07019 2.06872 2.67222 2.07450 2.66965 2.07426 2.67235 2.06891 2.67335 2.07010 2.67198 2.07160 2.67445 2.07167 2.67530 2.06919 2.67334 2.06899 2.07123 2.06998 2.11228 1.92545 1.86224 1.83417 1.86073 1.85354 1.95463 1.91116 1.94633 1.89881 1.88190 1.86838 2.18335 2.08690 2.01217 2.13634 1.97498 2.17139 1.94288 1.89815 1.87979 1.93476 1.91931 1.88723 2.11841 2.09310 2.07131 2.12969 2.06182 2.09167 2.05607 2.06232 2.16290 2.06881 2.08014 2.13411 2.10045 2.08957 2.09316 2.08366 2.09321 2.10631 2.10890 2.08459 2.08964 2.10482 2.07358 2.10469 2.05265 2.10852 2.12171 2.05285 2.10242 2.12744 2.09546 2.09370 2.09400 2.09892 2.09127 2.09295 2.09678 2.08843 2.09793 2.09701 2.08725 2.09891 2.08695 2.09751 2.09870 2.10373 2.08946 2.08991 -0.70158 2.40812 -3.00536 0.10435 1.31000 -1.86347 -2.87022 0.20787 -0.59048 2.48761 1.35888 -1.84621 1.58333 -1.51402 -2.59200 0.59384 -0.52740 2.65844 -3.04173 1.10488 -0.93645 1.12646 -1.01013 -3.05146 -0.89412 -3.03070 1.21115 0.02988 -3.07618 3.12891 0.02286 3.08880 -0.05199 -0.01276 3.12964 -3.12661 -0.00146 -0.01765 3.10751 -1.63762 1.47438 0.47770 -2.69348 2.56369 -0.60749 3.11139 -0.04044 -0.00097 3.13038 -3.11331 0.04261 -0.00051 -3.12778 -0.00171 -3.14017 3.13906 0.00060 3.10665 -0.00867 0.03253 -3.08279 -3.10215 0.00674 -0.02826 3.08063 0.00142 3.14074 -3.12320 0.01612 0.00771 -3.13159 -3.13702 0.00686 0.00006 3.13479 -3.13127 0.00346 0.00292 -3.12897 3.12993 -0.00196 -0.01317 3.13913 3.10194 -0.02894 0.00462 3.13945 -3.10377 0.03107 0.00234 3.13552 -3.13239 0.00079 -0.00382 -3.13699 3.12806 -0.00511 -0.00867 -3.13640 3.12216 -0.00558 0.01308 3.14082 -3.12171 0.00603 -0.00003 -0.00016 0.00000 0.00010 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00002 0.00003 0.00003 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00005 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00004 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00007 0.00007 0.00000 -0.00008 0.00005 0.00003 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00005 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 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0.00098 0.00109 0.00108 0.00115 0.00114 0.00010 -0.00011 0.00011 -0.00010 -0.00005 -0.00028 -0.00006 -0.00028 0.00017 0.00012 0.00001 -0.00003 0.00045 0.00039 0.00029 0.00023 -0.00026 -0.00088 -0.00010 -0.00072 -0.00009 -0.00001 0.00004 0.00012 0.00000 -0.00009 0.00004 -0.00005 -0.00004 0.00000 0.00017 0.00022 -0.00007 -0.00003 0.00017 0.00020 -0.00019 0.00013 -0.00014 0.00018 -0.00018 -0.00013 0.00046 0.00051 -0.00008 0.00015 -0.00013 0.00010 0.00013 -0.00009 0.00010 -0.00013 -0.00007 0.00018 -0.00039 -0.00014 0.00027 0.00001 0.00021 -0.00004 -0.00005 -0.00038 -0.00005 0.00081 -0.00002 0.00002 -0.00004 0.00004 -0.00003 0.00004 0.00005 0.00007 0.00000 -0.00008 0.00010 -0.00006 0.00002 0.00000 -0.00010 -0.00003 0.00011 -0.00006 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00007 -0.00004 0.00010 -0.00002 0.00011 0.00001 0.00006 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00004 0.00001 0.00001 0.00002 -0.00013 0.00054 -0.00009 0.00004 0.00025 -0.00072 0.00015 -0.00001 -0.00008 -0.00005 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-0.00016 -0.00012 0.00017 0.00006 0.00019 0.00008 -0.00024 -0.00044 -0.00024 -0.00045 -0.00010 0.00000 0.00007 0.00018 0.00016 0.00005 0.00012 0.00001 -0.00011 -0.00007 0.00029 0.00033 -0.00003 -0.00008 0.00050 0.00045 -0.00002 0.00007 0.00009 0.00018 0.00013 0.00017 0.00034 0.00038 -0.00001 0.00015 -0.00006 0.00010 0.00008 -0.00008 0.00014 -0.00002 -0.00007 0.00002 -0.00016 -0.00007 0.00001 -0.00008 -0.00003 -0.00011 3.09807 3.09680 3.63826 3.59500 2.86965 2.95950 2.09052 2.08266 2.67337 2.68916 2.65543 2.87339 2.09128 2.08586 2.68005 2.68528 2.66647 2.07242 2.65372 2.65177 2.66795 2.07077 2.67213 2.07022 2.06873 2.67220 2.07452 2.66972 2.07422 2.67245 2.06889 2.67346 2.07011 2.67204 2.07161 2.67442 2.07168 2.67529 2.06920 2.67338 2.06900 2.07125 2.07000 2.11215 1.92598 1.86215 1.83420 1.86098 1.85282 1.95478 1.91115 1.94625 1.89876 1.88186 1.86839 2.18317 2.08712 2.01214 2.13632 1.97494 2.17146 1.94263 1.89823 1.87973 1.93494 1.91930 1.88727 2.11836 2.09314 2.07131 2.12967 2.06185 2.09167 2.05607 2.06204 2.16318 2.06875 2.08028 2.13403 2.10050 2.08952 2.09316 2.08365 2.09323 2.10630 2.10888 2.08461 2.08964 2.10484 2.07362 2.10464 2.05250 2.10863 2.12175 2.05268 2.10254 2.12748 2.09547 2.09372 2.09398 2.09891 2.09127 2.09297 2.09676 2.08845 2.09793 2.09697 2.08728 2.09891 2.08695 2.09751 2.09870 2.10382 2.08939 2.08989 -0.70072 2.40953 -3.00474 0.10551 1.31063 -1.86230 -2.87015 0.20795 -0.59047 2.48763 1.35872 -1.84636 1.58122 -1.51637 -2.59407 0.59153 -0.52951 2.65609 -3.04222 1.10426 -0.93714 1.12591 -1.01080 -3.05220 -0.89464 -3.03135 1.21044 0.03061 -3.07605 3.12988 0.02322 3.08871 -0.05187 -0.01306 3.12955 -3.12734 -0.00235 -0.01782 3.10717 -1.63438 1.47731 0.48100 -2.69049 2.56716 -0.60433 3.11124 -0.04098 -0.00081 3.13015 -3.11310 0.04230 -0.00061 -3.12839 -0.00166 -3.14008 3.13890 0.00048 3.10682 -0.00861 0.03272 -3.08271 -3.10239 0.00630 -0.02850 3.08018 0.00132 3.14075 -3.12313 0.01630 0.00787 -3.13154 -3.13690 0.00688 -0.00005 3.13472 -3.13098 0.00380 0.00290 -3.12905 3.13043 -0.00152 -0.01319 3.13920 3.10203 -0.02876 0.00475 3.13962 -3.10344 0.03144 0.00232 3.13566 -3.13245 0.00089 -0.00374 -3.13707 3.12820 -0.00513 -0.00873 -3.13638 3.12200 -0.00565 0.01310 3.14074 -3.12173 0.00591 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000020 0.007099 0.001840 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.348628e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 4 4 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 2 3 6 10 5 7 24 25 6 9 11 8 26 27 14 15 12 28 16 17 13 29 13 30 31 18 32 19 33 20 34 21 35 22 36 22 37 23 38 23 39 40 41 1.6395 1.639 1.9253 1.902 1.5186 1.5661 1.1063 1.1021 1.4147 1.423 1.4052 1.5205 1.1067 1.1038 1.4182 1.421 1.411 1.0967 1.4043 1.4033 1.4118 1.0958 1.414 1.0955 1.0947 1.4141 1.0978 1.4127 1.0977 1.4141 1.0948 1.4147 1.0954 1.414 1.0962 1.4153 1.0963 1.4157 1.095 1.4147 1.0949 1.0961 1.0954 -DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-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 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 2 2 2 3 3 6 5 5 5 7 7 24 4 4 6 1 1 5 4 4 4 8 8 26 7 7 14 5 5 12 1 1 16 6 6 13 9 9 13 11 11 12 8 8 18 8 8 19 10 10 20 10 10 21 14 14 22 15 15 22 16 16 23 17 17 23 18 18 19 20 20 21 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 6 10 6 10 10 7 24 25 24 25 25 6 9 9 5 11 11 8 26 27 26 27 27 14 15 15 12 28 28 16 17 17 13 29 29 13 30 30 12 31 31 18 32 32 19 33 33 20 34 34 21 35 35 22 36 36 22 37 37 23 38 38 23 39 39 19 40 40 21 41 41 121.0245 110.32 106.6985 105.0902 106.612 106.1998 111.9918 109.5016 111.5162 108.7937 107.8251 107.0504 125.0969 119.5703 115.2886 122.4032 113.1582 124.4112 111.3186 108.7558 107.704 110.8537 109.9685 108.1303 121.3757 119.926 118.6772 122.0221 118.1338 119.8441 117.804 118.1624 123.925 118.5343 119.183 122.2757 120.3471 119.7235 119.9292 119.385 119.9322 120.6827 120.8313 119.4385 119.7276 120.5976 118.8074 120.5898 117.6084 120.8091 121.5648 117.6196 120.4596 121.8932 120.0611 119.9604 119.9774 120.2594 119.8211 119.9172 120.1364 119.6582 120.2025 120.1498 119.5906 120.2585 119.5732 120.1787 120.2464 120.5351 119.7171 119.7431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 10 10 2 2 3 3 6 6 7 7 24 24 25 25 5 5 5 24 24 24 25 25 25 4 4 9 9 4 4 6 6 1 1 5 5 4 4 26 26 27 27 7 7 15 15 7 7 14 14 5 5 28 28 1 1 17 17 1 1 16 16 6 6 29 29 9 9 30 30 8 8 32 32 8 8 33 33 10 10 34 34 10 10 35 35 14 14 36 36 15 15 37 37 16 16 38 38 17 17 39 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 6 6 6 10 10 10 10 10 10 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 9 9 9 9 11 11 11 11 8 8 8 8 8 8 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 5 11 5 11 5 11 16 17 16 17 16 17 6 9 6 9 6 9 8 26 27 8 26 27 8 26 27 1 11 1 11 12 28 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0.045 -0.2189 -179.7365 179.2249 -0.2927 -0.4965 -179.7027 178.8865 -0.3197 0.7497 179.9556 -178.8607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2777999999998 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0.000000 6.014626 4.624010 7.452729 4.579288 5.976163 6.575457 3.849800 2.461448 7.024093 6.221226 7.940929 8.323349 8.732470 2.820786 1.412717 7.594539 5.299885 2.444883 0.000000 4.159158 5.237880 4.516576 5.786084 5.583723 4.946353 7.058498 7.568528 6.554945 2.410947 5.425259 6.933559 6.434096 8.594372 7.312155 1.414146 2.844528 9.300080 8.128348 0.000000 4.162425 4.468495 5.166943 4.911506 5.375367 5.168463 5.969845 6.013206 6.563812 2.410630 6.172181 7.390375 7.227776 6.931213 5.523590 2.844463 1.414677 7.367866 6.060886 2.457759 0.000000 7.132703 5.835381 8.640450 5.128009 6.601719 7.423489 4.369298 2.849196 7.453710 7.286111 8.788699 8.815916 9.417664 2.449900 2.452293 8.624748 6.332680 1.413953 1.415258 9.089820 6.974505 0.000000 4.677041 5.377515 5.360448 5.781723 5.943874 5.564475 7.000740 7.230840 6.999559 2.775847 6.313210 7.617877 7.319623 8.150763 6.848538 2.452408 2.452132 8.669216 7.456716 1.415707 1.414669 8.351976 0.000000 4.328839 4.228259 5.858038 1.106279 2.156743 3.432591 2.189249 2.820427 2.681167 4.515096 4.621333 4.073609 4.874644 3.264282 3.792245 5.475295 4.356925 4.435462 4.836304 6.166584 5.211813 5.106977 6.046332 0.000000 2.901781 2.660942 4.531116 1.102077 2.179044 2.797605 2.173451 2.697960 3.423618 3.022601 4.189132 4.629082 4.942199 3.735700 3.014125 4.217510 2.784244 4.729387 4.180736 4.999285 3.881098 4.915578 4.856916 1.775782 0.000000 4.763756 4.159078 6.086999 2.189030 2.820996 3.887727 1.106655 2.175915 3.150368 5.777163 4.905819 4.330343 5.087269 2.710901 3.429876 6.906082 5.783825 4.107981 4.612242 7.900380 6.952072 4.887473 7.915806 2.493693 3.080343 0.000000 3.418793 2.497694 4.698882 2.173128 2.726981 3.197507 1.103831 2.162568 3.687219 4.665601 4.336419 4.712029 4.986108 3.405042 2.699648 5.903156 4.731590 4.586121 4.086417 6.998100 6.052868 4.861074 7.057691 3.081486 2.538434 1.789798 0.000000 5.101002 5.439359 6.224117 2.713329 2.167818 3.394069 3.394516 4.597028 1.096678 5.733450 3.916372 2.175739 3.442507 4.931440 5.770200 6.364031 6.101517 6.276983 6.954539 7.249074 7.025705 7.175614 7.541626 2.448481 3.712274 2.957262 3.987326 0.000000 2.816681 4.196477 2.316321 4.764652 3.465771 2.162637 5.473044 6.809144 3.914558 3.968768 1.095836 3.449565 2.201399 7.981826 7.118150 3.977955 5.260767 9.219723 8.480613 5.317822 6.328341 9.443736 6.348329 5.560540 4.875693 5.791578 4.972407 5.011198 0.000000 5.792063 6.597675 6.327265 4.715312 3.463185 3.872271 5.383066 6.795146 2.173465 6.621482 3.433729 1.095498 2.178389 7.304322 7.846478 6.851090 7.425738 8.688574 9.148043 7.848358 8.354287 9.526150 8.537514 4.759576 5.565447 4.937201 5.580406 2.499943 4.363466 0.000000 4.967631 6.147511 4.841679 5.491234 3.974734 3.417473 6.202013 7.691797 3.445877 5.959740 2.175727 2.185802 1.094721 8.571307 8.407135 5.897794 7.120008 9.940168 9.797231 7.049403 8.094034 10.495747 8.057844 5.948743 6.021692 6.083698 5.983107 4.350322 2.543308 2.519253 0.000000 6.616545 5.789358 8.132055 3.553760 4.748103 5.979927 2.770933 2.178686 5.006954 7.131460 7.140108 6.331634 7.289716 1.097780 3.437968 8.322346 6.672470 2.178138 3.918523 9.020104 7.541546 3.442517 8.666771 3.172408 4.117244 2.498179 3.731217 4.395970 8.056354 6.776977 8.312445 0.000000 3.955111 2.465038 5.315291 3.364228 4.451069 4.720580 2.732203 2.174249 5.688377 4.515092 6.028725 6.824982 6.975755 3.433043 1.097651 5.919079 3.939593 3.922566 2.186057 6.711894 5.069375 3.450149 6.353490 4.076788 2.870384 3.742340 2.488133 5.929393 6.447266 7.768473 7.996582 4.339321 0.000000 2.947223 4.454111 2.751123 5.332249 4.641146 3.578390 6.477119 7.354360 5.528796 2.178478 3.644728 5.584467 4.753615 8.529878 7.262604 1.094820 3.461065 9.478842 8.354628 2.195296 3.938506 9.403121 3.454121 5.956901 4.809765 7.191101 6.188547 6.449624 3.280252 6.533882 5.233061 8.851713 6.532619 0.000000 2.948715 2.567031 4.321744 3.435547 4.172874 4.087252 4.095550 4.079247 5.537173 2.174328 5.340915 6.529842 6.455302 5.195029 3.475747 3.459283 1.095449 5.726657 4.226484 3.939074 2.199740 5.315077 3.456419 4.022377 2.347356 5.165761 4.048778 5.985987 5.613273 7.553190 7.433329 5.909547 2.898530 4.347457 0.000000 8.224751 7.134534 9.792827 5.483903 6.895915 8.013908 4.740673 3.453315 7.363838 8.443546 9.298157 8.735216 9.620310 2.179375 3.921223 9.704750 7.619022 1.096242 3.439611 10.181707 8.238627 2.179446 9.512735 5.101838 5.641837 4.808798 5.535097 6.785675 10.129350 9.227830 10.676146 2.505911 5.018752 10.419907 6.720528 0.000000 6.289511 4.844865 7.620690 5.369139 6.702001 7.130142 4.722619 3.451974 7.851398 6.392753 8.481704 9.107873 9.392801 3.917018 2.176685 7.747500 5.391550 3.439018 1.096282 8.210949 6.059490 2.180007 7.469080 5.715148 4.812949 5.563190 4.789395 7.874851 8.909520 9.987965 10.440476 5.014724 2.516481 8.542950 4.318265 4.346670 0.000000 5.017668 6.221053 5.129578 6.717714 6.373670 5.673475 8.038214 8.612892 7.215327 3.408444 5.936840 7.433401 6.850957 9.620224 8.397497 2.175128 3.939440 10.347535 9.220315 1.094969 3.449163 10.165503 2.182388 7.055002 6.000089 8.830986 7.974076 7.931735 5.735561 8.280867 7.332137 9.998502 7.793637 2.529277 5.033838 11.208235 9.299323 0.000000 5.021509 5.046055 6.120136 5.343088 6.047357 6.013144 6.283278 6.062690 7.228971 3.407418 7.111844 8.175281 8.132053 6.841306 5.463031 3.939251 2.174789 7.072398 5.748465 3.449607 1.094864 6.568172 2.181966 5.524962 4.290295 7.281925 6.459272 7.566805 7.330083 9.114931 9.042561 7.522483 5.143434 5.033121 2.534350 7.888008 5.664593 4.353321 0.000000 8.101787 6.779771 9.591513 6.185048 7.671398 8.478477 5.465334 3.945236 8.522984 8.147066 9.853102 9.893958 10.500381 3.444011 3.445953 9.468309 7.097314 2.181449 2.183349 9.836748 7.604313 1.096050 8.992610 6.115711 5.916483 5.964433 5.936262 8.216406 10.487962 10.594147 11.581001 4.348287 4.357555 10.295446 6.088576 2.512683 2.514136 10.906435 7.069532 0.000000 5.772346 6.432417 6.412937 6.711998 6.927592 6.612153 7.950141 8.084523 7.920923 3.871233 7.330414 8.538190 8.278063 8.911278 7.676460 3.442325 3.442317 9.327961 8.155456 2.177513 2.176861 8.976094 1.095387 6.868029 5.790373 8.857062 8.069324 8.400835 7.363844 9.411435 8.986912 9.429395 7.245209 4.359636 4.363122 10.114304 8.118999 2.509553 2.509821 9.530165 0.000000 0.2939713 0.1765930 0.1318121 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= 269 269 269 269 269 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 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= 15931 NPrTT= 80736 LenC2= 13837 LenP2D= 42877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.81D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 267 267 267 267 267 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1319.26743475095 -1319.24876027574 0.018674475213 -1319.71793636981 -0.469176094071 -1319.71971426309 -0.001777893278 -1319.86085923428 -0.141144971195 -1319.89459705375 -0.033737819466 -1319.89679929943 -0.002202245683 -1319.89704610084 -0.000246801406 -1319.89706902447 -0.000022923633 -1319.89707346336 -0.000004438887 -1319.89676747789 0.000305985463 -1319.89677777517 -0.000010297273 -1319.89677656191 0.000001213254 -1319.89677810560 -0.000001543684 -1319.89677812625 -0.000000020656 -1319.89677812726 -0.000000001009 -1319.89677812770 -0.000000000442 -1319.89677812775 -0.000000000047 -1319.89677812777 -0.000000000020 -1319.89677813 19 1.316260923410e+03 -7.139078018935e+03 2.478488813431e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247148 IEndB= 247148 NGot= 402653184 MDV= 402498027 LenX= 402498027 LenY= 402422510 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.58695030e-01 2.35664559e-01 -2.18989793e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027936069 0.009263353 -0.091756233 -0.166430342 -0.047369939 0.041866528 0.117724584 0.023406076 0.128088854 -0.000338896 -0.011146644 -0.006876515 -0.012172730 -0.007860134 -0.013255774 0.009195939 0.056921186 -0.029720112 -0.001522178 0.004521889 0.014741907 0.003861364 0.010043636 0.003312787 -0.001554866 -0.001001001 0.001266228 0.022235619 -0.039471379 -0.036052145 0.013060818 -0.005037632 0.013102980 0.003223621 0.011478951 -0.004417578 0.003403350 0.006523345 -0.001109153 -0.001343582 0.001615178 -0.002386503 0.009964323 -0.003403075 0.007229239 0.011949821 0.008530955 0.010029773 -0.018704674 0.002194637 -0.001123200 -0.008158758 0.002326308 -0.007097551 -0.000394330 -0.009217752 0.003935932 0.006560592 -0.001323824 0.000833770 -0.003827362 -0.003971971 -0.004058879 -0.006731769 -0.007327937 -0.000283726 0.003696849 -0.007820164 -0.007484459 0.000628981 0.002970257 0.001736391 -0.004596922 0.013228659 0.001672301 -0.000107100 0.000382061 -0.003330925 -0.000678546 -0.000841091 -0.008861953 -0.003573310 -0.000914840 -0.002812888 -0.002705349 -0.001428835 -0.000949333 0.000258388 0.002908710 -0.001921973 0.003686809 0.002205995 0.001141779 -0.000017495 0.006435170 -0.002741674 -0.000813517 0.001085937 -0.000388864 -0.001497369 0.000698128 0.000842074 0.004753378 -0.005960483 0.001530148 -0.004805510 0.000681105 -0.003172348 0.000062606 -0.004519194 0.002737387 0.003940480 -0.000588556 0.000494136 -0.002891678 -0.001685272 -0.002205264 -0.004636085 -0.004029863 -0.000482531 0.001358776 -0.002501950 -0.002072631 0.166430342 0.025958731 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1319.97708688888 -1319.97716090869 -0.000074019817 -1319.97715891781 0.000001990888 -1319.97716143561 -0.000002517804 -1319.97716148768 -0.000000052074 -1319.97716153594 -0.000000048256 -1319.97716153713 -0.000000001195 -1319.97716153746 -0.000000000325 -1319.97716153753 -0.000000000073 -1319.97716153750 0.000000000032 -1319.97716154 10 1.314115756174e+03 -7.000848120373e+03 2.411001355317e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247148 IEndB= 247148 NGot= 402653184 MDV= 402498027 LenX= 402498027 LenY= 402422510 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.289471 -18.758201 -18.756872 -9.961972 -9.959060 -9.946850 -9.939481 -9.937700 -9.934756 -9.934082 -9.933667 -9.930850 -9.929557 -9.928360 -9.927384 -9.911779 -9.908071 -9.901389 -9.899976 -9.899500 -9.899327 -9.897590 -9.893358 -7.881279 -5.901188 -5.899260 -5.898315 -0.961574 -0.870803 -0.809253 -0.807523 -0.771621 -0.733511 -0.723288 -0.705531 -0.704634 -0.694536 -0.666557 -0.651590 -0.636908 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5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74102 1.22738 0.97795 1.00484 1.12038 0.67117 1.79637 1.79794 1.79711 0.20806 0.20946 0.20927 0.70340 0.70805 0.69875 0.29432 0.52611 0.47233 1.13283 0.85895 0.97319 1.02451 0.86596 1.21723 1.18619 0.31261 0.49278 0.48555 1.13285 0.85891 0.97841 1.01398 0.96532 1.24018 1.05777 0.37587 0.49709 0.41426 1.17427 0.81404 0.72109 0.71845 0.85093 0.91271 0.90897 0.08645 0.21074 0.21160 1.17443 0.81386 0.75965 0.39137 0.86393 0.88920 0.81738 -0.08514 -0.13955 -0.05240 1.17448 0.81368 0.74267 0.64428 0.91679 0.79301 0.84290 0.11726 0.10478 0.11885 1.17427 0.81410 0.72147 0.71492 0.85604 0.89761 0.91726 0.08521 0.17664 0.21093 1.17443 0.81396 0.75750 0.39869 0.86547 0.88017 0.82664 -0.06964 -0.13253 -0.00642 1.17440 0.81402 0.75435 0.55426 0.88465 0.88083 0.84525 0.19960 0.05014 0.22321 1.17448 0.81388 0.74963 0.55714 0.92804 0.82182 0.81064 -0.03871 0.07869 0.11782 1.17438 0.81401 0.75546 0.55876 0.88269 0.88021 0.85279 0.16836 -0.03552 0.19715 1.17443 0.81413 0.75806 0.52870 0.86109 0.90891 0.83028 0.05200 0.15265 0.14817 1.17441 0.81414 0.75457 0.54906 0.88262 0.89304 0.82960 0.13689 0.09652 0.11119 1.17440 0.81405 0.75114 0.55257 0.87350 0.90337 0.83368 0.10365 0.20985 0.20990 1.17440 0.81401 0.75252 0.56950 0.88845 0.88187 0.84069 0.19542 0.06617 0.22674 1.17439 0.81407 0.75653 0.53490 0.91312 0.87923 0.81893 0.05148 0.15576 0.13954 1.17439 0.81403 0.75640 0.55276 0.95203 0.84886 0.81288 0.19241 0.03266 0.13333 1.17442 0.81416 0.75532 0.52051 0.88153 0.88606 0.83500 0.15931 0.01224 0.19165 1.17442 0.81414 0.75486 0.52486 0.86718 0.90465 0.83069 0.03616 0.16725 0.15839 1.17443 0.81415 0.75832 0.52329 0.93893 0.85157 0.80951 0.14588 0.04437 0.14792 1.17442 0.81414 0.75743 0.53099 0.92062 0.87008 0.81059 0.02960 0.15236 0.16470 1.17442 0.81418 0.75445 0.53477 0.88030 0.89510 0.82730 0.13845 0.09947 0.12589 1.17444 0.81416 0.75936 0.52953 0.90753 0.87197 0.81691 -0.00784 0.15141 0.19993 0.51288 0.25828 0.51478 0.23506 0.51419 0.27250 0.50867 0.22894 0.51453 0.24105 0.50359 0.19270 0.51482 0.25109 0.51411 0.24336 0.51676 0.25523 0.51137 0.20510 0.50825 0.21689 0.50629 0.20409 0.51653 0.26191 0.51630 0.25873 0.51398 0.24515 0.51396 0.24238 0.51622 0.25826 0.51446 0.24765 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.836088 -0.549815 -0.534644 -0.609239 0.567268 -0.268697 -0.568449 0.491731 -0.380699 -0.013435 -0.248290 -0.228412 -0.242028 -0.426101 -0.409749 -0.237942 -0.269755 -0.230181 -0.232587 -0.208360 -0.224918 -0.244315 -0.217408 0.228840 0.250162 0.213316 0.262392 0.244416 0.303702 0.234095 0.242532 0.228011 0.283532 0.274865 0.289613 0.221558 0.224962 0.240869 0.243659 0.225516 0.237894 0.00000 5.54260742e-01 2.04216511e-01 -2.38132151e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4088 0.5191 -6.0527 6.2361 -132.5146 -118.6582 -156.0979 0.9322 -5.1051 0.7602 3.2423 17.0987 -20.3410 0.9322 -5.1051 0.7602 7.6261 9.7068 -75.3959 17.6887 -21.7172 -68.6078 -38.6366 0.6597 -48.9721 30.0396 -6346.2836 -3417.9719 -1250.3075 -88.5329 -118.9484 -25.7659 -55.8199 -261.9365 -63.3874 -1533.0256 -1385.7627 -772.6052 41.8084 -133.7593 -88.9335 0 -1319.9771615 5.023E-9 3.329E-5 2.4105604,12.7124492,-15.1230095,0.6930503,-3.7954894,0.5651938 C01 [X(C20H18O2S1)] 0.5542607 0.2042165 -2.3813215 @ 0.000021912 0.000075180 0.000176175 0.000027674 0.000001837 -0.000014171 -0.000122274 -0.000012708 -0.000100253 0.000017911 -0.000024346 0.000005214 -0.000020290 -0.000011778 0.000007537 -0.000015059 0.000015968 -0.000034150 -0.000002412 0.000030886 0.000031660 0.000008245 -0.000035761 0.000014944 0.000016472 0.000009249 -0.000029072 0.000094275 -0.000096714 -0.000114237 0.000056976 -0.000051145 0.000043079 0.000007761 -0.000008257 0.000005339 -0.000006691 0.000039048 -0.000019827 0.000002981 -0.000010572 -0.000046422 0.000007606 0.000044267 0.000022609 -0.000002985 0.000051662 0.000041075 -0.000064201 0.000042826 0.000038859 0.000000166 0.000018284 -0.000000358 -0.000014154 -0.000023544 -0.000000241 0.000007851 -0.000023916 -0.000024236 -0.000000320 -0.000028672 -0.000015103 0.000000715 -0.000010462 0.000017921 0.000008823 0.000012317 0.000014381 -0.000002108 0.000000913 0.000009321 -0.000000418 0.000001634 -0.000000278 0.000004560 0.000002956 0.000016429 0.000008552 -0.000009783 -0.000020046 -0.000002658 0.000004081 -0.000002582 -0.000017084 0.000014983 -0.000011143 -0.000001952 0.000007513 -0.000008884 0.000003615 0.000004642 -0.000009479 -0.000007506 0.000010704 0.000005172 0.000000895 -0.000006936 -0.000011102 -0.000008681 -0.000002421 0.000004489 -0.000002796 -0.000005781 0.000016233 -0.000005615 -0.000003207 -0.000003934 -0.000000944 -0.000002029 0.000007684 0.000002464 -0.000006448 0.000002657 -0.000002436 -0.000002223 -0.000008159 -0.000003030 -0.000006688 -0.000002246 0.000004159 -0.000005559 -0.000004857 304.2777999999998 AuxInfo=1/0/N:22,23,18,19,20,21,12,13,14,15,9,16,17,11,7,4,8,5,10,6,2,3,1/E:(3,4)(5,6)(9,10)(12,13)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:41SO1O1CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s1s5;s4;s7;s5;s1;s6;s9;s11s12;s8;s8;s10;s10;s14;s15;s16;s17;s18s19;s20s21;s4;s4;s7;s7;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000269836 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C20H18O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.2777999999998 0 1 AuxInfo=1/0/N:22,23,18,19,20,21,12,13,14,15,9,16,17,11,7,4,8,5,10,6,2,3,1/E:(3,4)(5,6)(9,10)(12,13)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:41SO1O1CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s1s5;s4;s7;s5;s1;s6;s9;s11s12;s8;s8;s10;s10;s14;s15;s16;s17;s18s19;s20s21;s4;s4;s7;s7;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1630.inp" -scrdir="/scratch/" chk=000269836-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000269836 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000221 0.000061 0.082718 0.027039 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.111878e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1955.7538935476 274 636 274 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2777999999998 AuxInfo=1/0/N:22,23,18,19,20,21,12,13,14,15,9,16,17,11,7,4,8,5,10,6,2,3,1/E:(3,4)(5,6)(9,10)(12,13)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:41SO1O1CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s1s5;s4;s7;s5;s1;s6;s9;s11s12;s8;s8;s10;s10;s14;s15;s16;s17;s18s19;s20s21;s4;s4;s7;s7;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.639459 0.000000 1.638953 2.853730 0.000000 3.341841 3.174378 4.876052 0.000000 2.937236 3.400786 4.165171 1.518565 0.000000 1.925310 2.930339 2.834780 2.603423 1.414701 0.000000 3.967390 3.211260 5.405556 1.566093 2.557312 3.465228 0.000000 4.876831 3.786577 6.392330 2.548722 3.896272 4.773289 1.520499 0.000000 4.220105 4.768276 5.213065 2.542411 1.423022 2.397148 3.364127 4.736644 0.000000 1.901963 2.845562 2.843588 3.834285 3.737322 3.060639 4.875429 5.466743 4.987132 0.000000 2.794496 4.033551 2.922902 3.906449 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10.165503 2.182389 7.055002 6.000089 8.830986 7.974076 7.931735 5.735561 8.280867 7.332138 9.998503 7.793638 2.529277 5.033838 11.208236 9.299323 0.000000 5.021509 5.046056 6.120137 5.343088 6.047357 6.013144 6.283277 6.062690 7.228972 3.407418 7.111845 8.175281 8.132053 6.841305 5.463031 3.939251 2.174789 7.072397 5.748464 3.449608 1.094864 6.568172 2.181966 5.524962 4.290295 7.281925 6.459272 7.566805 7.330083 9.114931 9.042562 7.522483 5.143434 5.033122 2.534350 7.888008 5.664592 4.353321 0.000000 8.101787 6.779771 9.591513 6.185047 7.671398 8.478476 5.465334 3.945235 8.522984 8.147066 9.853101 9.893957 10.500381 3.444011 3.445953 9.468308 7.097314 2.181448 2.183349 9.836748 7.604313 1.096050 8.992610 6.115711 5.916483 5.964433 5.936261 8.216406 10.487962 10.594147 11.581001 4.348287 4.357554 10.295445 6.088576 2.512683 2.514136 10.906435 7.069532 0.000000 5.772346 6.432418 6.412938 6.711997 6.927592 6.612153 7.950141 8.084522 7.920923 3.871233 7.330414 8.538190 8.278063 8.911278 7.676460 3.442325 3.442317 9.327961 8.155456 2.177514 2.176861 8.976094 1.095387 6.868028 5.790373 8.857062 8.069325 8.400834 7.363844 9.411434 8.986912 9.429395 7.245210 4.359636 4.363122 10.114304 8.118999 2.509552 2.509822 9.530165 0.000000 C20H18O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2777999999998 AuxInfo=1/0/N:22,23,18,19,20,21,12,13,14,15,9,16,17,11,7,4,8,5,10,6,2,3,1/E:(3,4)(5,6)(9,10)(12,13)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:41SO1O1CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;;s4;s1s5;s4;s7;s5;s1;s6;s9;s11s12;s8;s8;s10;s10;s14;s15;s16;s17;s18s19;s20s21;s4;s4;s7;s7;s9;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2939714 0.1765930 0.1318121 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= 15931 NPrTT= 80736 LenC2= 13837 LenP2D= 42877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.81D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 267 267 267 267 267 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1319.30698996286 -1318.79130650295 0.515683459912 -1319.58341891426 -0.792112411316 -1319.10478769632 0.478631217939 -1319.92106727016 -0.816279573839 -1319.89941023813 0.021657032033 -1319.96659959766 -0.067189359531 -1319.97635508393 -0.009755486270 -1319.97684523910 -0.000490155168 -1319.97693619946 -0.000090960361 -1319.97694714828 -0.000010948822 -1319.97721228737 -0.000265139091 -1319.97721431865 -0.000002031272 -1319.97720571325 0.000008605397 -1319.97721953421 -0.000013820965 -1319.97722063605 -0.000001101837 -1319.97722067321 -0.000000037157 -1319.97722067386 -0.000000000655 -1319.97722067405 -0.000000000187 -1319.97722067400 0.000000000045 -1319.97722067 20 1.314115511309e+03 -7.000847835084e+03 2.411001209554e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247600 IEndB= 247600 NGot= 402653184 MDV= 402497575 LenX= 402497575 LenY= 402422058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652496 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 5.87D+02 6.62D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 2.72D+02 3.62D+00. 123 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 7.70D-01 8.62D-02. 123 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 3.46D-04 1.60D-03. 94 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 7.25D-08 1.98D-05. 9 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 5.02D-12 1.35D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 2.42D-15 4.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 598 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.898 28.507 263.737 14.936 -8.019 168.736 573.506 78.372 472.947 59.055 -32.146 353.654 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6655.800S 2018-03-17T20:11:23.000+01:00 -88.28948 -18.75822 -18.75689 -9.96197 -9.95906 -9.94685 -9.93948 -9.93770 -9.93476 -9.93408 -9.93367 -9.93085 -9.92956 -9.92836 -9.92738 -9.91179 -9.90808 -9.90138 -9.89997 -9.89950 -9.89932 -9.89760 -9.89335 -7.88128 -5.90119 -5.89927 -5.89832 -0.96158 -0.87081 -0.80926 -0.80752 -0.77162 -0.73351 -0.72329 -0.70553 -0.70463 -0.69454 -0.66656 -0.65159 -0.63691 -0.58703 -0.57558 -0.57067 -0.55625 -0.53957 -0.53661 -0.51435 -0.49970 -0.47547 -0.45324 -0.44584 -0.44087 -0.43359 -0.42627 -0.41562 -0.41306 -0.40735 -0.40424 -0.40294 -0.39087 -0.38526 -0.37207 -0.36752 -0.36381 -0.35570 -0.35204 -0.34538 -0.33672 -0.33441 -0.33236 -0.32450 -0.30865 -0.30612 -0.29045 -0.28688 -0.26194 -0.25464 -0.25289 -0.24666 -0.24228 -0.23491 -0.23294 -0.22867 -0.21949 -0.21132 -0.08434 -0.06948 -0.06700 -0.06445 -0.05994 -0.03193 -0.02969 -0.00455 -0.00027 0.00617 0.07306 0.07550 0.08440 0.09309 0.09972 0.10325 0.10927 0.11246 0.11560 0.11836 0.12191 0.12399 0.12818 0.13257 0.13705 0.14420 0.15638 0.15972 0.16463 0.16788 0.17445 0.18704 0.19004 0.19788 0.20251 0.20559 0.22211 0.22366 0.22965 0.23454 0.23893 0.24912 0.25351 0.25947 0.26299 0.26841 0.27738 0.28201 0.28752 0.29664 0.30291 0.30877 0.31156 0.31551 0.32123 0.32499 0.33124 0.33833 0.33964 0.34225 0.34698 0.34717 0.35493 0.35812 0.36431 0.36952 0.37405 0.37460 0.37964 0.38278 0.38902 0.39229 0.39382 0.39669 0.41139 0.41382 0.42042 0.42211 0.42736 0.43196 0.43336 0.44047 0.44954 0.45234 0.45817 0.46180 0.47369 0.48164 0.48505 0.49727 0.51350 0.52243 0.52414 0.54614 0.55942 0.56906 0.58029 0.58513 0.59209 0.59669 0.60104 0.61030 0.61745 0.62041 0.63560 0.64299 0.64800 0.66438 0.67660 0.67857 0.69696 0.69796 0.72953 0.73295 0.73972 0.75745 0.76445 0.79449 0.80785 0.81786 0.82274 0.85072 0.87495 0.88363 0.90127 0.90817 0.91926 0.93037 0.93524 0.94491 0.95920 0.97271 0.97760 0.99641 1.00997 1.01809 1.02775 1.04029 1.05352 1.07143 1.10289 1.10811 1.12204 1.13958 1.15556 1.16237 1.18664 1.20073 1.22504 1.24498 1.26463 1.30702 1.30787 1.32673 1.36759 1.38514 1.41884 1.45040 1.45988 1.50653 1.53772 1.58137 5.08636 5.12988 5.20105 7.47570 22.26087 22.27632 22.35692 22.51197 22.52418 22.53008 22.54798 22.55823 22.56205 22.61339 22.63424 22.64732 22.65622 22.67246 22.68263 22.69113 22.69773 22.75148 22.76973 22.78954 41.44244 41.46507 191.73446 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.836122 -0.549769 -0.534637 -0.609277 0.567339 -0.268780 -0.568724 0.491584 -0.380728 -0.013338 -0.248490 -0.228439 -0.242020 -0.426011 -0.409664 -0.237993 -0.269714 -0.230218 -0.232606 -0.208369 -0.225029 -0.244313 -0.217334 0.228913 0.250203 0.213388 0.262556 0.244422 0.303783 0.234100 0.242537 0.228009 0.283511 0.274893 0.289590 0.221577 0.224968 0.240862 0.243717 0.225515 0.237863 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O C C C C C C C C C C C C C C C C C C C C 0.836122 -0.549769 -0.534637 -0.130161 0.567339 -0.268780 -0.092780 0.491584 -0.136306 -0.013338 0.055292 0.005661 0.000516 -0.198003 -0.126153 0.036900 0.019876 -0.008642 -0.007637 0.032494 0.018688 -0.018797 0.020529 0.00000 3.91224709e-01 7.99411196e-02 -2.42076419e+00 2.86898175e+02 2.85069318e+01 2.63736923e+02 1.49363272e+01 -8.01906602e+00 1.68736299e+02 0.0007 0.0011 0.0015 4.5336 6.5261 10.8100 18.5868 34.4524 37.8748 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2421 34.3824 37.8062 45.5418 54.4863 68.3218 92.0181 106.7652 136.0172 150.6677 174.6488 196.9232 220.3634 242.4515 253.9163 269.2966 301.0149 327.2562 352.7100 384.4823 404.5268 406.5931 419.7251 432.2310 469.0083 502.9494 507.7543 530.5638 545.1859 603.4071 607.5645 617.9855 642.6252 659.0419 692.5714 710.2083 732.1542 760.7929 761.6830 774.7194 782.2163 786.3353 793.0722 846.4784 852.2541 862.8088 894.1531 914.3503 927.9207 935.5105 972.9502 978.6356 982.9391 984.0737 986.9896 989.3576 990.7330 994.6544 1002.5507 1005.1372 1006.2925 1008.8685 1027.8676 1039.7305 1049.2666 1075.3333 1078.3619 1115.6071 1159.6230 1171.1549 1173.8637 1175.0497 1178.6776 1188.4807 1210.6877 1218.8107 1262.2138 1270.4852 1291.8279 1302.8799 1324.9906 1333.3079 1375.9713 1382.6994 1384.0973 1425.2526 1435.0822 1441.7080 1454.4884 1459.3066 1475.6720 1484.5636 1488.3848 1566.9324 1578.5553 1591.9535 1603.6404 1607.3747 1613.5129 2999.2958 3008.3408 3064.5070 3087.7855 3110.4567 3115.4498 3125.6227 3128.5997 3136.4572 3138.6106 3140.6586 3145.0583 3148.7674 3153.4230 3159.2457 3163.0517 3168.1425 3173.7865 5.7342 4.4096 4.5723 4.7915 4.5237 4.6306 3.7244 4.8879 6.4447 5.5287 5.2301 6.4738 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