Gaussian 09 GINC-KIMIK2034 CBGUSER 000224691 EM64L-G09RevD.01 2-Dec-2017 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 272.2160999999998 0 1 AuxInfo=1/0/N:9,10,21,22,17,19,18,20,13,15,14,16,7,8,5,6,11,12,4,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3/rA:48ONNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s2;s3;s2;s3;s7;s8;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2595.inp" -scrdir="/scratch/" chk=000224691.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 000224691 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 4 38 5 7 9 6 8 10 5 6 23 24 25 26 27 11 28 29 12 30 31 32 33 34 35 36 37 13 15 14 16 17 39 18 40 19 41 20 42 21 43 22 44 21 45 22 46 47 48 1.4433 0.984 1.4967 1.5015 1.4935 1.4996 1.5024 1.4931 1.5437 1.5423 1.1127 1.1107 1.1131 1.1126 1.1114 1.5112 1.1156 1.112 1.5107 1.1124 1.1167 1.0999 1.1017 1.1028 1.1019 1.0995 1.1034 1.4037 1.402 1.4024 1.4036 1.3964 1.0902 1.3983 1.0876 1.3984 1.0879 1.3964 1.0901 1.3993 1.0885 1.3978 1.0884 1.3979 1.0887 1.3993 1.0886 1.0877 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 4 5 5 7 6 6 8 1 1 1 5 5 6 2 2 2 4 4 24 3 3 3 4 4 26 2 2 2 11 11 28 3 3 3 12 12 30 2 2 2 32 32 33 3 3 3 35 35 36 7 7 13 8 8 14 11 11 17 12 12 18 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 1 2 2 2 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 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 38 7 9 9 8 10 10 5 6 23 6 23 23 4 24 25 24 25 25 4 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 13 15 15 14 16 16 17 39 39 18 40 40 19 41 41 20 42 42 21 43 43 22 44 44 21 45 45 22 46 46 19 47 47 20 48 48 109.5408 111.5282 110.8927 110.2306 110.3071 110.8921 110.8301 103.2047 110.5383 107.1929 112.0897 111.9213 111.4755 107.8403 111.2044 114.0431 109.8751 108.4842 105.3322 108.35 114.0326 109.7512 109.2594 108.9891 106.362 109.5847 108.2538 113.0431 108.6707 111.143 105.9628 110.7684 112.6627 107.7711 110.799 108.2937 106.3067 114.9706 108.9479 109.1025 108.5608 107.9198 107.0545 109.2169 114.7715 108.8305 108.2145 107.3 108.2548 119.9596 120.3309 119.7038 119.9451 120.3934 119.6443 120.0746 119.4128 120.5104 120.0221 120.3107 119.6672 119.9813 120.3328 119.6858 120.097 119.4647 120.4346 120.1692 119.9067 119.9238 120.2418 119.7881 119.9701 120.2444 119.7822 119.9734 120.1911 119.8649 119.9439 119.8261 120.0744 120.0994 119.803 120.1286 120.0684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 38 7 7 7 9 9 9 5 5 5 9 9 9 5 5 5 7 7 7 8 8 8 10 10 10 6 6 6 10 10 10 6 6 6 8 8 8 1 1 1 6 6 6 23 23 23 1 1 1 5 5 5 23 23 23 2 2 28 28 29 29 3 3 30 30 31 31 7 7 15 15 7 7 13 13 8 8 16 16 8 8 14 14 11 11 39 39 12 12 40 40 11 11 41 41 12 12 42 42 13 13 43 43 14 14 44 44 15 15 45 45 16 16 46 46 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 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 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 5 6 23 4 24 25 4 24 25 11 28 29 11 28 29 32 33 34 32 33 34 4 26 27 4 26 27 12 30 31 12 30 31 35 36 37 35 36 37 2 24 25 2 24 25 2 24 25 3 26 27 3 26 27 3 26 27 13 15 13 15 13 15 14 16 14 16 14 16 17 39 17 39 19 41 19 41 18 40 18 40 20 42 20 42 21 43 21 43 22 44 22 44 21 45 21 45 22 46 22 46 19 47 19 47 20 48 20 48 17 47 17 47 18 48 18 48 164.0809 44.0548 -77.6243 144.3093 23.7824 -95.1411 -92.4282 147.0448 28.1213 -71.1624 170.4693 53.4051 165.1992 46.831 -70.2333 -66.3907 171.5279 54.9732 57.6158 -64.4656 178.9797 154.9445 -83.1578 36.0404 -81.8873 40.0104 159.2086 -172.1671 63.0903 -53.8682 64.6286 -60.114 -177.0725 57.9913 -63.7049 174.8377 -179.1426 59.1612 -62.2962 157.8219 -80.8204 33.844 -83.2223 38.1354 152.7997 42.8797 164.2374 -81.0983 -65.8388 169.3828 53.5458 179.6223 54.8439 -60.9931 53.2782 -71.5002 172.6628 -59.8191 121.0416 58.2899 -120.8493 174.5165 -4.6228 -131.2437 50.2681 -5.4506 176.0611 110.7756 -67.7127 -178.9711 1.5713 0.1736 -179.284 178.861 -1.0828 -0.2805 179.7757 -178.2498 1.7422 0.2499 -179.7582 178.4253 -2.2725 -0.0675 179.2347 0.0393 179.844 179.4908 -0.7045 -0.2081 179.8465 179.7999 -0.1456 0.1754 -179.8422 -179.8804 0.102 -0.1578 179.8884 -179.4532 0.593 -0.1454 179.7789 -179.9501 -0.0258 -0.0173 -179.9912 179.928 -0.0459 0.0379 -179.8863 -179.9444 0.1314 0.2004 -179.8257 -179.8458 0.1282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 261 288 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 14593 LenP2D= 45123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 9.68D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00154 0.00300 0.00348 0.00451 0.00456 0.00496 0.00556 0.00657 0.00889 0.01472 0.01526 0.01802 0.02013 0.02046 0.02079 0.02086 0.02089 0.02093 0.02105 0.02106 0.02107 0.02108 0.02113 0.02114 0.02114 0.02117 0.02121 0.02123 0.02138 0.02495 0.04336 0.04429 0.04790 0.04914 0.05078 0.05332 0.05490 0.05743 0.06361 0.06416 0.06880 0.07019 0.07227 0.07318 0.07634 0.08874 0.09248 0.09952 0.10102 0.12792 0.13000 0.13304 0.13391 0.15473 0.15810 0.15951 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16010 0.16017 0.16052 0.16088 0.16236 0.16403 0.17515 0.18131 0.18774 0.18891 0.19789 0.21317 0.21909 0.21995 0.22007 0.22010 0.22057 0.23270 0.23430 0.23559 0.24118 0.24321 0.24535 0.25292 0.28039 0.28997 0.31229 0.31527 0.31864 0.31998 0.32238 0.32284 0.32332 0.32343 0.32411 0.32468 0.32488 0.32607 0.32847 0.33244 0.33348 0.33435 0.33478 0.33532 0.33651 0.33702 0.33783 0.34727 0.34794 0.34940 0.34965 0.34977 0.35000 0.35036 0.35074 0.35079 0.35105 0.35148 0.35432 0.41637 0.41651 0.41662 0.41682 0.41877 0.45264 0.45310 0.45516 0.45779 0.45870 0.45903 0.46125 0.49686 0.51456 RFO step: Lambda=-6.91196213D-08. 1 2 0.00175252 0.00000087 0.00000045 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 2.76989 1.91062 2.80996 2.80812 2.79528 2.81869 2.81496 2.80313 2.90800 2.93459 2.10338 2.08738 2.11148 2.10147 2.08956 2.88312 2.09550 2.11659 2.88186 2.11191 2.09238 2.11527 2.08814 2.08482 2.08420 2.10898 2.08347 2.68072 2.67600 2.67607 2.68123 2.66779 2.07078 2.67358 2.07372 2.67369 2.07385 2.66737 2.07140 2.67579 2.07186 2.67031 2.07103 2.67072 2.07115 2.67550 2.07105 2.07105 2.07085 1.79069 1.96157 1.96631 1.94734 1.97915 1.96843 1.96211 1.87434 1.88635 1.90543 1.96537 1.91854 1.91244 1.97226 1.89788 1.95168 1.87984 1.88865 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0.00008 0.00009 -0.00001 -0.00006 -0.00005 -0.00015 0.00003 -0.00001 -0.00004 0.00018 0.00015 0.00012 0.00041 0.00041 0.00033 0.00031 0.00032 0.00024 -0.00005 0.00005 -0.00002 -0.00007 0.00003 -0.00005 -0.00009 0.00001 -0.00006 -0.00007 -0.00013 0.00008 -0.00004 -0.00011 0.00011 -0.00002 -0.00009 0.00013 -0.00062 -0.00069 -0.00072 -0.00079 -0.00074 -0.00081 0.00131 0.00114 0.00135 0.00118 0.00143 0.00126 -0.00005 -0.00004 0.00001 0.00003 0.00000 0.00004 -0.00007 -0.00002 -0.00010 -0.00019 0.00006 -0.00002 0.00009 0.00016 -0.00008 -0.00001 0.00003 0.00004 0.00002 0.00003 -0.00002 -0.00006 0.00007 0.00002 0.00007 0.00007 0.00003 0.00003 0.00005 0.00003 -0.00002 -0.00005 -0.00003 -0.00005 -0.00004 -0.00006 -0.00001 -0.00001 0.00003 0.00003 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00015 -0.00004 -0.00015 -0.00011 -0.00005 -0.00009 -0.00009 -0.00006 0.00014 0.00007 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00005 0.00003 0.00003 0.00005 -0.00002 0.00002 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-0.00099 -0.00094 -0.00102 0.00079 0.00077 0.00090 0.00052 0.00051 0.00063 -0.00130 -0.00136 -0.00138 -0.00081 -0.00087 -0.00088 0.00020 0.00020 0.00010 0.00031 0.00030 0.00020 0.00050 0.00046 0.00044 0.00040 0.00036 0.00034 0.00030 0.00029 0.00023 0.00047 0.00046 0.00040 0.00001 0.00017 -0.00004 -0.00001 0.00014 -0.00006 0.00003 0.00018 -0.00002 0.00027 0.00016 0.00041 0.00030 0.00019 0.00044 0.00028 0.00017 0.00042 -0.00110 -0.00119 -0.00120 -0.00129 -0.00127 -0.00135 0.00127 0.00115 0.00134 0.00122 0.00132 0.00120 -0.00006 -0.00006 0.00002 0.00002 0.00003 0.00005 -0.00005 -0.00004 -0.00011 -0.00014 0.00000 -0.00002 0.00009 0.00017 -0.00002 0.00005 0.00001 0.00002 0.00002 0.00003 0.00001 -0.00002 0.00004 0.00001 0.00005 0.00005 0.00003 0.00003 0.00003 0.00001 -0.00005 -0.00007 -0.00001 -0.00003 -0.00003 -0.00005 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 2.76975 1.91058 2.80981 2.80800 2.79523 2.81860 2.81487 2.80307 2.90813 2.93466 2.10337 2.08739 2.11147 2.10147 2.08957 2.88308 2.09553 2.11662 2.88191 2.11188 2.09240 2.11526 2.08819 2.08483 2.08422 2.10897 2.08350 2.68075 2.67601 2.67610 2.68121 2.66781 2.07079 2.67362 2.07372 2.67373 2.07385 2.66742 2.07141 2.67583 2.07187 2.67034 2.07105 2.67072 2.07116 2.67552 2.07106 2.07106 2.07086 1.79034 1.96196 1.96628 1.94732 1.97927 1.96842 1.96211 1.87433 1.88635 1.90542 1.96534 1.91855 1.91249 1.97215 1.89812 1.95180 1.87973 1.88863 1.86936 1.90043 1.97419 1.88428 1.92690 1.89084 1.88502 1.97703 1.86258 1.95646 1.90077 1.90599 1.85588 1.97067 1.94317 1.86534 1.90471 1.91097 1.86555 1.97394 1.91487 1.92362 1.88826 1.87782 1.88266 1.91798 1.95854 1.91282 1.89172 1.88695 1.89428 2.09996 2.10903 2.07360 2.10796 2.10195 2.07292 2.10524 2.06628 2.11164 2.10802 2.08462 2.09054 2.10748 2.08496 2.09074 2.10571 2.07969 2.09777 2.09818 2.09270 2.09230 2.09496 2.09275 2.09548 2.09554 2.09251 2.09512 2.09769 2.09184 2.09365 2.08631 2.09891 2.09796 2.08706 2.09816 2.09797 2.57232 0.44766 -1.63144 2.72584 0.63961 -1.42120 -1.33907 2.85788 0.79707 -1.21278 2.97891 0.95376 2.84205 0.75055 -1.27459 -1.11578 3.05757 0.98694 1.11025 -0.99959 -3.07022 2.67641 -1.45764 0.62712 -1.35114 0.79800 2.88275 -2.87801 1.25551 -0.77580 1.14633 -1.00333 -3.03465 0.98368 -1.12245 3.05490 -3.03506 1.14199 -0.96385 3.08731 -1.09909 0.91624 -1.12135 0.97543 2.99076 1.01633 3.11311 -1.15474 -0.71428 -2.89147 1.33085 -2.78176 1.32423 -0.73664 1.36033 -0.81686 -2.87772 -0.79496 2.38412 1.27459 -1.82951 -2.98876 0.19032 -2.23495 0.93569 -0.06409 3.10655 1.97231 -1.14023 -3.09857 0.05064 0.00629 -3.12768 3.09790 -0.04815 -0.00676 3.13038 -3.11052 0.03268 0.00250 -3.13748 3.11379 -0.03342 0.00066 3.13664 -0.00195 3.13703 3.13182 -0.01238 -0.00316 -3.14089 3.13682 -0.00091 0.00289 3.13859 -3.13423 0.00146 -0.00317 -3.14098 -3.13909 0.00629 -0.00202 -3.14037 -3.14100 0.00384 0.00062 -3.13998 3.13835 -0.00225 0.00155 3.13990 -3.13413 0.00422 0.00251 -3.14007 3.14032 -0.00227 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000012 0.007903 0.001752 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.317436e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 4 38 5 7 9 6 8 10 5 6 23 24 25 26 27 11 28 29 12 30 31 32 33 34 35 36 37 13 15 14 16 17 39 18 40 19 41 20 42 21 43 22 44 21 45 22 46 47 48 1.4658 1.0111 1.487 1.486 1.4792 1.4916 1.4896 1.4834 1.5388 1.5529 1.1131 1.1046 1.1173 1.1121 1.1057 1.5257 1.1089 1.1201 1.525 1.1176 1.1072 1.1194 1.105 1.1032 1.1029 1.116 1.1025 1.4186 1.4161 1.4161 1.4188 1.4117 1.0958 1.4148 1.0974 1.4149 1.0974 1.4115 1.0961 1.416 1.0964 1.4131 1.0959 1.4133 1.096 1.4158 1.096 1.096 1.0958 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 4 5 5 7 6 6 8 1 1 1 5 5 6 2 2 2 4 4 24 3 3 3 4 4 26 2 2 2 11 11 28 3 3 3 12 12 30 2 2 2 32 32 33 3 3 3 35 35 36 7 7 13 8 8 14 11 11 17 12 12 18 11 11 19 12 12 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 1 2 2 2 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 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 38 7 9 9 8 10 10 5 6 23 6 23 23 4 24 25 24 25 25 4 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 13 15 15 14 16 16 17 39 39 18 40 40 19 41 41 20 42 42 21 43 43 22 44 44 21 45 45 22 46 46 19 47 47 20 48 48 102.5989 112.3894 112.6611 111.5744 113.3969 112.7828 112.4207 107.392 108.0799 109.173 112.6075 109.9243 109.5749 113.0024 108.7407 111.8231 107.7069 108.2119 107.1129 108.8787 113.1087 107.9582 110.4104 108.3368 108.012 113.2685 106.7276 112.0922 108.9035 109.2072 106.3377 112.9163 111.3307 106.8758 109.1301 109.4908 106.8898 113.1005 109.7056 110.2189 108.1901 107.5915 107.8703 109.8921 112.2149 109.5947 108.3872 108.1185 108.5333 120.318 120.8398 118.808 120.775 120.4366 118.7678 120.6216 118.3853 120.9917 120.782 119.4384 119.7795 120.7497 119.4589 119.7909 120.6491 119.1525 120.1976 120.2173 119.9024 119.8802 120.032 119.9054 120.0622 120.066 119.8918 120.0413 120.1888 119.8537 119.9571 119.5363 120.2602 120.2031 119.5799 120.2151 120.205 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 38 38 7 7 7 9 9 9 5 5 5 9 9 9 5 5 5 7 7 7 8 8 8 10 10 10 6 6 6 10 10 10 6 6 6 8 8 8 1 1 1 6 6 6 23 23 23 1 1 1 5 5 5 23 23 23 2 2 28 28 29 29 3 3 30 30 31 31 7 7 15 15 7 7 13 13 8 8 16 16 8 8 14 14 11 11 39 39 12 12 40 40 11 11 41 41 12 12 42 42 13 13 43 43 14 14 44 44 15 15 45 45 16 16 46 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 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 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 5 6 23 4 24 25 4 24 25 11 28 29 11 28 29 32 33 34 32 33 34 4 26 27 4 26 27 12 30 31 12 30 31 35 36 37 35 36 37 2 24 25 2 24 25 2 24 25 3 26 27 3 26 27 3 26 27 13 15 13 15 13 15 14 16 14 16 14 16 17 39 17 39 19 41 19 41 18 40 18 40 20 42 20 42 21 43 21 43 22 44 22 44 21 45 21 45 22 46 22 46 19 47 19 47 20 48 20 48 17 47 17 47 18 48 18 147.4051 25.6687 -93.4521 156.2514 36.7169 -81.3548 -76.6668 163.7987 45.727 -69.5323 170.6344 54.5948 162.8076 42.9743 -73.0652 -63.8545 175.2638 56.6263 63.6592 -57.2225 -175.86 153.3353 -83.5277 35.9256 -77.4322 45.7049 165.1582 -164.9262 71.9091 -44.4757 65.6572 -57.5074 -173.8922 56.3436 -64.3284 175.0193 -173.9232 65.4048 -55.2474 176.889 -62.9829 52.4989 -64.2483 55.8798 171.3616 58.2295 178.3575 -66.1607 -40.9402 -165.6779 76.229 -159.4004 75.8619 -42.2312 77.9255 -46.8122 -164.9053 -45.4848 136.6679 73.0976 -104.7496 -171.1704 10.9824 -128.1261 53.5449 -3.7486 177.9224 112.9296 -65.3994 -177.5317 2.9054 0.3589 -179.204 177.4949 -2.7613 -0.3843 179.3595 -178.2135 1.8802 0.143 -179.7634 178.4015 -1.9248 0.0393 179.713 -0.1123 179.7374 179.4391 -0.7112 -0.1816 -179.9588 179.7244 -0.0528 0.1628 179.8247 -179.5802 0.0818 -0.1833 -179.9653 -179.8536 0.3644 -0.1149 -179.9278 -179.9646 0.2224 0.0364 -179.9061 179.8132 -0.1292 0.09 179.903 -179.5714 0.2416 0.1445 -179.9131 179.9263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2160999999998 AuxInfo=1/0/N:9,10,21,22,17,19,18,20,13,15,14,16,7,8,5,6,11,12,4,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3/rA:48ONNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s2;s3;s2;s3;s7;s8;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.626274 0.000000 2.938094 4.468052 0.000000 1.443320 2.457391 2.466573 0.000000 2.341828 1.496673 3.857179 1.543717 0.000000 2.454366 3.203061 1.499629 1.542329 2.559799 0.000000 4.801762 1.501468 5.540400 3.714504 2.478650 4.134529 0.000000 4.063906 5.632903 1.502382 3.761435 4.981656 2.463709 6.482110 0.000000 4.194103 1.493541 5.375645 3.246739 2.462728 4.336885 2.456825 6.707490 0.000000 3.893363 4.683118 1.493110 3.138639 4.496622 2.464800 5.839146 2.466151 5.355851 0.000000 5.106948 2.461554 5.251347 3.983343 3.037249 3.829877 1.511191 5.878110 3.771232 5.673267 0.000000 4.952943 6.920427 2.479741 4.878010 6.250567 3.802065 7.887102 1.510738 7.848269 2.975467 7.357051 0.000000 5.494211 3.020615 4.865629 4.206020 3.729287 3.662640 2.524419 5.360094 4.304306 5.047180 1.403689 6.785505 0.000000 6.309119 7.945709 3.637014 6.096427 7.425063 4.894408 8.825574 2.522768 8.904291 3.774101 8.163790 1.402438 7.404922 0.000000 5.570720 3.555695 5.897477 4.707274 3.683879 4.454105 2.527703 6.295951 4.862250 6.579976 1.402029 7.806232 2.426189 8.615793 0.000000 4.784545 7.347849 2.974430 5.061365 6.519053 4.349798 8.461155 2.529437 8.108087 3.503760 8.125895 1.403598 7.719100 2.425732 8.578779 0.000000 6.261959 4.325857 5.197033 5.077256 4.783968 4.164911 3.808836 5.298003 5.670592 5.468253 2.425878 6.698008 1.396420 7.122375 2.798219 7.796264 0.000000 7.302229 9.182548 4.789566 7.228053 8.629395 6.149469 10.137589 3.808549 10.048411 4.797710 9.533409 2.425740 8.775329 1.398253 9.998543 2.796291 8.506223 0.000000 6.331321 4.715608 6.173259 5.500714 4.750676 4.875624 3.811803 6.242460 6.105412 6.906621 2.424986 7.729418 2.796386 8.372520 1.398366 8.648092 2.420338 9.761561 0.000000 6.035702 8.669138 4.307270 6.379301 7.863241 5.724694 9.820427 3.812048 9.349019 4.585714 9.499093 2.426062 9.039292 2.797534 9.965271 1.396407 9.074951 2.419969 9.997262 0.000000 6.648636 5.030091 5.852816 5.665559 5.220396 4.748926 4.314155 5.762781 6.447491 6.406591 2.803094 7.192901 2.423259 7.640605 2.424598 8.271448 1.399338 9.028626 1.397882 9.565953 0.000000 7.189282 9.507110 5.063081 7.352389 8.824519 6.501086 10.587955 4.314388 10.251398 5.141946 10.135611 2.803961 9.512517 2.424410 10.609535 2.423488 9.391819 1.397814 10.500415 1.399306 9.905530 0.000000 2.066589 2.604819 2.683444 1.112730 2.214454 2.207614 4.056885 4.154683 2.961727 2.820877 4.532349 5.074973 4.597070 6.234127 5.471123 5.179944 5.574635 7.276920 6.315077 6.396496 6.363150 7.350279 0.000000 2.768433 2.162427 4.082874 2.186875 1.110661 2.653627 2.524986 4.925849 3.369528 4.955530 2.631438 6.300128 3.488949 7.439871 2.889225 6.674819 4.337043 8.700610 3.874092 8.056153 4.500958 8.973917 3.113235 0.000000 2.362486 2.199219 4.602293 2.170635 1.113115 3.460385 3.081306 5.770499 2.577345 5.271774 3.898908 6.937556 4.755475 8.192919 4.391413 7.012477 5.834090 9.327201 5.544164 8.310069 6.175780 9.382198 2.681109 1.768157 0.000000 3.399429 2.883996 2.201314 2.179152 2.760145 1.112604 3.608138 2.966163 4.131628 2.642592 3.128189 4.350425 2.676791 5.219897 3.940869 5.120450 3.210241 6.538542 4.319917 6.457525 4.009523 7.072288 2.617688 2.822042 3.825759 0.000000 2.655746 3.699667 2.147238 2.174760 2.804523 1.111421 4.353670 2.537663 4.968039 3.400769 3.826478 3.960531 3.837091 5.054703 4.091019 4.529944 4.113838 6.334600 4.352804 5.924149 4.365829 6.703758 3.110890 2.459564 3.626550 1.780405 0.000000 5.709423 2.132696 6.263049 4.537287 3.425052 4.948622 1.115628 7.238645 2.580564 6.332977 2.146567 8.607547 2.801115 9.466457 3.245113 9.224667 4.115321 10.768108 4.429129 10.554113 4.779775 11.264984 4.665223 3.619927 3.964060 4.283918 5.297449 0.000000 5.032352 2.190401 6.241876 4.200499 2.732522 4.793232 1.111953 7.172166 2.838857 6.695116 2.175396 8.585960 3.448852 9.600968 2.627545 9.069586 4.599001 10.906973 4.022368 10.441273 4.829307 11.289303 4.648448 2.620216 2.983059 4.445036 4.846533 1.778591 0.000000 4.834553 5.731385 2.186913 4.261844 5.302586 2.781117 6.398811 1.112436 6.904758 2.763128 5.600797 2.171030 4.875068 2.613883 6.019641 3.449970 4.595442 4.010010 5.793862 4.596636 5.102399 4.821883 4.647987 5.161562 6.222771 2.866938 2.839520 7.072291 7.172819 0.000000 3.912262 5.786072 2.127962 3.861910 4.917247 2.632865 6.522390 1.116678 6.946335 3.417455 5.855980 2.142047 5.540091 3.174143 6.037242 2.868496 5.415054 4.373106 5.923013 4.157046 5.616008 4.770235 4.502358 4.661969 5.625830 3.292035 2.232256 7.395299 7.072597 1.783836 0.000000 4.565088 2.197174 6.201028 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2.118164 3.972482 2.149920 1.104596 2.753134 2.544734 4.804037 3.393565 5.033090 2.623161 6.014185 3.162000 7.309589 3.253954 6.121927 4.100636 8.472309 4.175215 7.466296 4.537513 8.544004 3.079717 0.000000 2.585838 2.166748 4.594150 2.165931 1.117346 3.516482 2.937346 5.785619 2.659762 5.252416 3.789118 6.869824 4.551208 8.182265 4.459379 6.833783 5.699457 9.273612 5.629578 8.102255 6.168628 9.241741 2.542569 1.787441 0.000000 3.403091 2.940696 2.182543 2.202886 2.965394 1.112050 4.085605 2.991347 3.656185 2.687945 4.181932 4.415122 3.566183 5.332309 5.419553 5.180588 4.452135 6.672146 6.044196 6.547091 5.638704 7.196760 2.458246 3.304751 3.970051 0.000000 2.810007 3.230373 2.112948 2.171325 2.668981 1.105747 4.025623 2.553905 4.416427 3.398716 3.672145 3.947388 3.157551 5.107094 4.568686 4.454828 3.730058 6.378029 4.985612 5.864246 4.626769 6.699832 3.081682 2.394418 3.679754 1.794377 0.000000 5.789687 2.094364 6.416951 4.600244 3.394624 4.930992 1.108893 7.213148 2.529912 7.030697 2.157213 8.677067 2.935727 9.723820 3.169389 9.181077 4.226112 11.063072 4.395106 10.584566 4.823771 11.455339 4.830253 3.614020 3.825279 4.556180 4.818529 0.000000 5.063580 2.171320 6.364802 4.233921 2.726324 4.940370 1.120052 7.243993 2.854075 7.152257 2.169469 8.588186 3.462876 9.798014 2.633826 8.823376 4.626319 11.044202 4.045808 10.184228 4.863231 11.221293 4.651451 2.747008 2.775245 4.962324 4.720261 1.784073 0.000000 4.737549 5.757758 2.163106 4.341241 5.412225 2.874888 6.697206 1.117572 6.604214 2.737011 6.291756 2.166033 5.312165 2.621831 7.242182 3.464843 5.464122 4.034867 7.358471 4.625045 6.547531 4.856174 4.754265 5.349260 6.367791 2.959676 2.975563 7.250214 7.545892 0.000000 3.894937 5.386088 2.098223 3.848800 4.716012 2.588974 6.153151 1.107239 6.486862 3.397262 5.574569 2.162971 4.800456 3.227812 6.264281 2.889945 4.832414 4.444913 6.292247 4.202796 5.627307 4.839518 4.617115 4.354218 5.604191 3.212458 2.168047 6.918655 6.834510 1.787167 0.000000 4.694462 2.177204 6.014822 3.704462 2.811450 4.784925 2.789663 7.267630 1.119351 6.243337 4.269786 8.508389 5.043341 9.653695 5.213868 8.746918 6.430986 10.852925 6.569188 10.048851 7.093036 11.034374 3.404985 3.711517 2.542526 4.632711 5.179243 2.905524 2.740944 7.535096 7.267244 0.000000 5.420081 2.123985 5.942190 4.094151 3.418963 4.635887 2.680791 7.026573 1.104996 6.079380 3.992049 8.398961 4.379024 9.376432 5.207813 8.922262 5.778292 10.676059 6.433350 10.274282 6.676955 11.085426 3.772924 4.222676 3.713732 4.082850 5.037814 2.280557 3.224269 7.024437 7.080806 1.801721 0.000000 4.068081 2.129121 4.744254 2.837477 2.704271 3.669769 3.410021 6.037802 1.103237 4.704900 4.613436 7.250202 4.901132 8.275856 5.828944 7.637065 6.264597 9.481509 7.018706 8.923560 7.208510 9.774477 2.191226 3.757523 2.904450 3.331514 4.359526 3.556576 3.853826 6.196164 6.256727 1.793469 1.785028 0.000000 3.094228 4.812707 2.128392 2.776342 4.261722 2.705750 6.248467 3.420688 4.919969 1.102912 6.694308 3.994360 6.366591 4.858186 7.816861 4.332334 7.243299 5.830909 8.550571 5.394417 8.297618 6.065352 2.291458 4.885775 4.728258 2.919485 3.754034 6.789756 6.826484 3.771434 4.215383 5.576977 5.599434 4.041155 0.000000 4.313669 5.239515 2.167405 3.683278 5.025063 2.809345 6.552936 2.810214 5.506261 1.116025 6.746822 3.543749 6.059291 4.032908 7.951181 4.435981 6.752294 5.195570 8.495886 5.510090 7.962991 5.838440 3.432653 5.490372 5.780069 2.567945 3.711706 6.958351 7.355776 2.611880 3.759978 6.400309 5.923459 4.738318 1.799571 0.000000 4.016484 6.184117 2.124341 4.027378 5.545813 3.424085 7.519042 2.684555 6.526636 1.102524 7.669816 2.657359 7.111953 3.255637 8.710010 3.128195 7.705966 4.106962 9.205767 4.001141 8.749380 4.427396 3.895295 5.908268 6.121018 3.739772 4.220429 8.112938 8.161085 3.021047 3.710884 7.246968 7.159762 5.726378 1.785574 1.800910 0.000000 1.011055 4.414018 1.960652 1.953766 3.190309 2.286567 5.547302 3.077521 5.098723 2.788005 5.693599 3.641359 5.627519 4.999000 6.432502 3.374012 6.315851 5.899521 7.046127 4.596791 6.996727 5.736793 2.532567 3.317603 3.541762 3.315779 2.690702 6.439935 5.869182 4.013997 3.213517 5.522200 6.039986 4.659429 2.690624 3.767248 3.210126 0.000000 5.160818 2.722679 4.620921 3.957740 3.501019 3.292930 2.733173 4.927088 3.848768 5.436837 2.165908 6.446658 1.095810 7.308168 3.425730 7.228685 2.187905 8.695684 3.918859 8.625628 3.450628 9.283941 4.481174 3.358945 4.533941 2.776451 2.902541 2.946632 3.802371 4.737981 4.570343 4.760868 3.837801 4.284875 5.660222 5.212737 6.442170 5.368911 0.000000 6.463020 8.058623 3.926185 6.377322 7.605739 5.064774 9.042726 2.758888 8.811472 3.989218 8.608773 2.176496 7.592299 1.097364 9.482584 3.434813 7.563018 2.179001 9.462965 3.917410 8.555690 3.441974 6.672461 7.540745 8.472316 5.208725 5.212962 9.596328 9.866160 2.352614 3.452735 9.720173 9.239534 8.274128 5.074606 3.881963 3.574981 5.549883 7.041082 0.000000 6.130938 4.007431 7.264692 5.588454 4.181507 5.931777 2.761290 7.763154 5.089342 8.375330 2.176743 9.054410 3.435084 10.249910 1.097436 9.245716 3.917582 11.456820 2.179235 10.563584 3.442657 11.602125 6.336983 3.526609 4.388553 6.113265 5.276955 3.366596 2.369955 8.092939 7.047371 5.097347 5.386479 6.019488 8.289950 8.622633 9.301548 6.796496 4.329998 10.338490 0.000000 3.486365 6.691141 2.851155 4.376323 5.531938 3.962596 7.672879 2.748974 7.536688 3.655415 7.430188 2.174825 7.069922 3.431269 7.985256 1.096136 7.311607 3.919276 8.202971 2.179525 7.884912 3.445072 4.958844 5.331808 5.975039 4.922180 4.003379 8.587086 8.060514 3.823189 2.864911 8.044607 8.395649 7.092140 4.136382 4.592258 3.361644 2.562579 6.887368 4.337681 8.484039 0.000000 6.619921 5.042550 5.692413 5.771731 5.430515 4.757738 4.729747 5.326250 6.318112 6.768704 3.449797 6.666681 2.176756 7.324174 3.916542 7.516030 1.096379 8.634298 3.438483 8.795987 2.180325 9.300224 6.530734 4.849810 6.454172 4.514413 3.936030 5.016712 5.594949 5.035426 4.633318 7.150240 6.330855 6.748976 7.305509 6.557744 7.565949 6.602543 2.522604 6.983089 5.013958 7.331269 0.000000 7.942265 10.212848 5.768715 8.217914 9.543542 7.123455 11.246818 4.735407 10.932190 5.697217 10.824424 3.450872 9.900756 2.179183 11.587810 3.919078 9.811934 1.095942 11.515437 3.439805 10.659008 2.179311 8.485391 9.452268 10.271414 7.457613 7.281385 11.890670 11.971899 4.711182 5.334135 11.748471 11.468364 10.313817 6.645589 5.837572 4.886755 6.940324 9.428859 2.506223 12.379911 5.015198 9.262320 0.000000 7.391041 5.829166 7.987555 6.983548 5.881247 6.851583 4.736561 8.024520 7.133198 9.293895 3.450565 9.214107 3.919176 10.265645 2.179139 9.470742 3.439641 11.414155 1.096005 10.701926 2.179334 11.616478 7.912314 4.955805 6.338283 7.073935 5.907087 5.267557 4.724582 8.275555 7.090666 7.366498 7.366876 7.956057 9.485921 9.497297 10.111249 7.800113 5.014790 10.305545 2.506311 8.844293 4.346783 12.258933 0.000000 5.779642 9.171130 5.096984 6.780737 7.986968 6.386093 10.177064 4.730032 9.932058 5.467905 9.912441 3.449383 9.506852 3.915996 10.397262 2.175679 9.620848 3.438668 10.504236 1.095950 10.129260 2.180659 7.213379 7.801832 8.328265 7.260749 6.469988 11.091834 10.531726 5.594842 4.973924 10.402644 10.799581 9.390708 5.958118 6.333102 4.731712 4.887026 9.315844 5.013354 10.877488 2.508412 9.529878 4.347099 11.058151 0.000000 7.605982 6.226114 7.327272 7.065000 6.379219 6.383228 5.467842 6.963406 7.617053 8.619943 3.942891 8.134668 3.445224 8.927657 3.444341 8.674727 2.184056 10.097217 2.181028 9.872695 1.095954 10.531858 7.998291 5.494171 7.175884 6.451407 5.364256 5.895466 5.938480 6.960671 6.017572 8.184216 7.741423 8.251802 9.078560 8.637847 9.364339 7.722545 4.359434 8.784303 4.348876 8.316777 2.514457 10.796278 2.513313 10.420607 0.000000 7.680567 10.679836 6.217114 8.385033 9.705474 7.643915 11.729744 5.467258 11.410247 6.287801 11.376930 3.942602 10.704316 3.443802 11.981949 3.444172 10.683784 2.180872 11.966560 2.183236 11.336154 1.095847 8.710840 9.565145 10.219265 8.279302 7.777347 12.532863 12.260102 5.930997 5.912329 12.044669 12.138918 10.788869 7.009033 6.833473 5.361808 6.692590 10.377507 4.348400 12.616710 4.351216 10.344221 2.513551 12.590537 2.514394 11.509334 0.000000 0.4423543 0.1208972 0.1052887 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= 261 261 261 261 261 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 14392 LenP2D= 44318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.03D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 262 262 262 262 262 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -922.677584821178 -922.805234455083 -0.127649633905 -923.032682494855 -0.227448039772 -923.038703076783 -0.006020581928 -923.044807389666 -0.006104312884 -923.044885107570 -0.000077717903 -923.044906101706 -0.000020994137 -923.044828506869 0.000077594838 -923.044828540864 -0.000000033996 -923.044828918345 -0.000000377481 -923.044829042139 -0.000000123794 -923.044829051622 -0.000000009483 -923.044829052227 -0.000000000604 -923.044829052277 -0.000000000050 -923.044829052253 0.000000000024 -923.044829052 15 9.188241228065e+02 -5.640925985218e+03 2.052064493079e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.71112879e-01 1.58301084e-01 6.82807418e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006007769 0.001383562 -0.021265516 -0.017959478 -0.007149546 -0.011159755 -0.009760886 0.011923672 0.008803074 -0.008210158 0.005111007 -0.006657487 0.004917075 -0.002276873 0.010653625 0.000021363 -0.008470636 -0.000995771 0.004196951 -0.005832395 0.009032780 -0.001486065 -0.003502388 -0.011284786 0.011147425 0.005132564 0.011415654 0.009160128 -0.006276079 -0.012758010 -0.007413843 -0.009039997 -0.006482519 -0.010580149 0.004199595 0.003562990 0.002094112 -0.004991818 0.003982729 -0.001206197 0.001547113 0.002042336 -0.001803626 -0.000497935 -0.002440558 -0.003013257 -0.003309537 -0.005879595 0.005010075 0.000730636 0.008903507 0.005595223 0.005486434 0.007998492 -0.003975344 0.009682845 -0.005510794 0.004788685 -0.004915872 -0.007236880 0.000414002 0.009928378 0.002691465 0.010172730 0.000622513 0.000910857 -0.006653460 0.002303775 0.005249308 0.002236095 -0.002198231 0.004704431 -0.000464451 -0.003231883 0.002903899 0.003416606 -0.000604468 0.001899359 0.003334644 -0.003681109 -0.000951440 0.004388658 -0.000190224 -0.003053822 -0.000231679 0.000731990 -0.003598153 -0.000456818 -0.000717580 0.003279670 -0.001356805 -0.004568078 0.003319312 -0.006109807 -0.000222235 -0.008071886 -0.001848119 -0.000935491 0.001868310 0.001054535 -0.000359214 -0.001100477 -0.000969329 -0.000462660 0.000311003 -0.005742407 0.006145024 0.006390803 -0.000118266 0.000124784 0.000655828 0.007429286 0.002561288 0.005086911 0.001175459 -0.003499440 0.001184371 -0.004356420 0.002342207 0.003804976 -0.002867735 -0.002232983 -0.004852418 -0.002534310 -0.001708648 -0.002031355 0.002406205 0.001003076 0.004626095 0.002708343 0.002398522 0.003944485 -0.001744445 0.004170385 -0.002489914 0.002940782 -0.002204661 -0.003601408 0.000508410 0.005373311 0.001787269 0.005738497 0.000177302 0.000409008 0.021265516 0.005569971 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -923.057870367492 -923.057894329399 -0.000023961906 -923.057894335091 -0.000000005692 -923.057894420198 -0.000000085108 -923.057894431120 -0.000000010921 -923.057894433281 -0.000000002161 -923.057894433338 -0.000000000057 -923.057894433330 0.000000000008 -923.057894433 8 9.181923656056e+02 -5.587589310723e+03 2.025618434933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.726491 -14.006872 -13.991056 -9.935270 -9.930293 -9.923415 -9.916760 -9.915200 -9.913082 -9.910848 -9.910738 -9.907924 -9.907871 -9.907035 -9.906670 -9.906652 -9.904576 -9.904175 -9.903787 -9.903525 -9.902543 -9.898631 -0.904453 -0.841962 -0.836841 -0.775905 -0.772141 -0.700186 -0.693417 -0.675061 -0.673740 -0.670591 -0.637855 -0.628502 -0.623216 -0.574688 -0.550309 -0.544923 -0.540184 -0.523000 -0.514714 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22.561907 22.577807 22.625179 22.630551 22.642762 22.658269 22.668095 22.676240 22.682719 22.693836 22.778980 22.782427 31.525467 31.538354 41.564238 29.118182 22.049943 22.049908 15.959331 15.957399 15.957401 15.957138 15.955307 15.957145 15.957388 15.955308 15.957018 15.955912 15.955946 15.955292 15.955967 15.956004 15.955775 15.956378 15.954651 15.955045 15.954485 2.373743 1.834105 1.744663 1.503192 1.499508 1.566398 1.559542 1.602870 1.607989 1.604693 1.450750 1.521901 1.550896 1.572450 1.464600 1.448528 1.489267 1.496888 1.443855 1.381387 1.037446 1.011925 1.140322 1.317082 1.125180 1.220055 1.298654 1.270666 1.291994 1.342425 1.294123 1.174454 1.372877 1.247981 1.174822 1.178240 1.255084 1.221825 1.144564 1.283652 1.153685 1.259699 1.301360 1.100830 1.159718 1.279061 1.345995 1.356590 1.387207 1.495335 1.447202 2.051644 1.129666 1.130438 1.193995 1.195391 2.098830 1.803925 1.698091 1.392566 1.390018 1.381335 1.390604 1.582887 1.328146 1.147492 1.293260 1.401668 1.435393 1.315971 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2.870827 2.828449 2.897325 2.970469 2.888028 2.871339 2.883370 2.845389 2.956309 2.833804 2.930371 2.993975 2.679613 2.759052 2.968771 2.946204 2.924841 2.688310 2.796927 2.820510 2.740424 2.639772 2.772003 2.650274 2.620675 2.619202 2.634584 2.631710 2.661498 2.631914 2.616197 2.681531 2.725427 2.765523 2.852386 2.769163 2.952969 2.941729 2.851235 2.821367 3.037859 3.090869 2.913425 3.014010 3.729862 3.781582 4.878281 57.407298 57.407376 57.406944 57.404561 57.411238 57.405169 57.405685 57.396135 57.395544 57.402057 57.402999 57.401059 57.386679 57.387527 57.382832 57.396072 57.395864 57.381515 57.381586 80.071020 80.072615 105.846884 9.181923656056D+02 PT7120.900S Sat Dec 2 02:08:16 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.459753 -0.114359 -0.125545 -0.055969 -0.401327 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0.75468 0.52264 0.81423 0.91503 0.87484 0.20488 -0.00954 0.17152 1.17442 0.81415 0.75568 0.51891 0.91116 0.76526 0.92598 0.07923 0.23623 0.04036 1.17442 0.81415 0.75573 0.51945 0.81467 0.91907 0.86832 0.19238 0.06164 0.10049 1.17442 0.81414 0.75545 0.52427 0.90409 0.76194 0.93681 0.00111 0.22670 0.13108 1.17442 0.81417 0.75498 0.53589 0.80932 0.93226 0.86041 0.15130 0.13833 0.07376 1.17442 0.81417 0.75544 0.53437 0.92363 0.76681 0.91069 0.14052 0.23917 -0.01798 0.52120 0.28603 0.51360 0.25015 0.51072 0.27312 0.51112 0.28099 0.51447 0.25714 0.51259 0.26791 0.51223 0.29113 0.51264 0.29260 0.51307 0.25497 0.50910 0.29635 0.51356 0.26266 0.51508 0.26087 0.51479 0.24109 0.50941 0.29320 0.51159 0.23637 0.46448 0.17690 0.51326 0.23936 0.51636 0.25093 0.51616 0.24964 0.51454 0.24265 0.51658 0.25797 0.51613 0.25845 0.51619 0.25884 0.51594 0.25656 0.51604 0.25701 0.51586 0.25560 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.467591 -0.118542 -0.177942 -0.081662 -0.398493 -0.360847 -0.495763 -0.481860 -0.628938 -0.637706 0.453250 0.463428 -0.350451 -0.450336 -0.445722 -0.360951 -0.236842 -0.221386 -0.220338 -0.230009 -0.244852 -0.241251 0.192774 0.236243 0.216162 0.207885 0.228391 0.219496 0.196646 0.194763 0.231967 0.194546 0.223783 0.224051 0.244122 0.197389 0.252041 0.358615 0.247379 0.232712 0.234202 0.242811 0.225452 0.225420 0.224968 0.227496 0.226948 0.228544 0.00000 2.14081656e-02 -6.35576669e-02 9.70777025e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0544 -0.1615 2.4675 2.4734 -122.2015 -127.6069 -134.3117 4.0154 6.8511 -3.3057 5.8385 0.4332 -6.2717 4.0154 6.8511 -3.3057 53.2965 2.9577 22.9974 -44.2610 20.2195 -37.5502 10.9820 25.6657 9.2147 -0.2744 -10116.0584 -2462.8637 -999.4808 -145.6403 40.6706 -543.6691 -212.0205 -112.9829 -240.5520 -2112.5216 -1805.3355 -599.8800 -108.0810 -38.9623 -99.9122 0 -923.0578944 4.536E-9 1.798E-5 4.3407934,0.3220396,-4.6628329,2.9853574,5.0936458,-2.4576708 C01 [X(C19H26N2O1)] 0.0214082 -0.0635577 0.970777 @ -0.000020738 -0.000028308 0.000029165 0.000009703 0.000033504 -0.000021572 -0.000013193 0.000037095 -0.000011195 0.000095782 -0.000000608 -0.000039886 -0.000073930 -0.000010378 0.000024104 0.000054419 0.000005162 0.000001514 0.000011121 0.000021942 0.000001161 -0.000001124 -0.000010631 0.000031141 -0.000015362 -0.000039417 -0.000026501 -0.000001923 -0.000018989 0.000038386 -0.000002615 -0.000018210 0.000000314 0.000008554 0.000000719 -0.000030866 0.000004453 -0.000023552 0.000004519 -0.000009660 -0.000005851 0.000022195 -0.000002468 -0.000022972 -0.000017709 -0.000049339 -0.000010060 0.000021127 0.000004793 0.000002419 0.000016012 0.000005685 0.000002710 0.000006874 -0.000004931 0.000012236 0.000001115 0.000020551 0.000010252 -0.000013026 -0.000006168 0.000013219 -0.000005054 0.000010459 0.000005658 -0.000012743 -0.000001558 0.000007833 -0.000017371 0.000018025 0.000002706 -0.000015467 0.000000803 0.000006190 0.000000507 -0.000012824 0.000005668 -0.000001388 -0.000012937 -0.000001852 0.000008614 0.000009816 -0.000015165 0.000009663 -0.000008811 -0.000001949 0.000003895 -0.000001978 0.000007027 -0.000011545 -0.000009484 0.000003162 -0.000006279 0.000001511 0.000013142 0.000007846 0.000001141 -0.000011630 0.000015666 0.000009987 0.000006438 0.000004090 0.000005367 0.000000364 -0.000013764 -0.000004066 0.000007995 -0.000013675 0.000006689 -0.000002477 -0.000009250 -0.000044816 -0.000011422 0.000023142 0.000004349 0.000002977 0.000006969 0.000002366 0.000002572 0.000000087 -0.000000930 0.000000337 -0.000000929 0.000004788 0.000004891 -0.000010992 0.000006115 0.000001341 0.000006088 0.000005713 0.000004297 0.000002303 -0.000006500 0.000003179 0.000000190 -0.000000805 0.000000909 -0.000009004 -0.000000379 0.000002524 0.000006316 0.000004348 0.000005003 -0.000004783 272.2160999999998 AuxInfo=1/0/N:9,10,21,22,17,19,18,20,13,15,14,16,7,8,5,6,11,12,4,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3/rA:48ONNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s2;s3;s2;s3;s7;s8;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000224691 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H26N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2160999999998 0 1 AuxInfo=1/0/N:9,10,21,22,17,19,18,20,13,15,14,16,7,8,5,6,11,12,4,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3/rA:48ONNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s2;s3;s2;s3;s7;s8;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11159.inp" -scrdir="/scratch/" chk=000224691-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 000224691 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000227 0.000055 0.072575 0.025012 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.080777e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1720.7206167062 272 632 272 81 81 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2160999999998 AuxInfo=1/0/N:9,10,21,22,17,19,18,20,13,15,14,16,7,8,5,6,11,12,4,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3/rA:48ONNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s2;s3;s2;s3;s7;s8;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.767875 0.000000 2.676686 4.537029 0.000000 1.465765 2.523378 2.476960 0.000000 2.421762 1.486966 3.829515 1.538845 0.000000 2.443937 3.099187 1.491585 1.552917 2.572328 0.000000 4.868950 1.485991 5.711942 3.808207 2.470328 4.233250 0.000000 3.884902 5.545932 1.489614 3.782027 4.924593 2.491664 6.519444 0.000000 4.407037 1.479198 5.258732 3.169218 2.468594 3.978025 2.452080 6.446078 0.000000 3.432913 5.127906 1.483353 3.122811 4.604833 2.477647 6.473340 2.470792 5.472386 0.000000 5.182269 2.515374 5.672315 4.256588 3.091363 4.248794 1.525683 6.151183 3.804070 6.679379 0.000000 4.611774 6.922595 2.512717 4.882456 6.140749 3.836676 7.937903 1.525016 7.754273 3.046912 7.579484 0.000000 5.349261 3.003536 5.139537 4.327854 3.601179 3.809548 2.554434 5.365279 4.304079 6.146084 1.418575 6.839969 0.000000 5.970076 8.051993 3.664835 6.126591 7.405782 4.966266 9.068221 2.557549 8.828645 3.832466 8.664737 1.416117 7.777573 0.000000 5.890739 3.716772 6.637814 5.236211 3.979231 5.307467 2.558923 7.002353 4.966589 7.782223 1.416078 8.338492 2.440006 9.464308 0.000000 4.360460 7.317118 3.059133 5.046615 6.290036 4.370462 8.331226 2.555590 8.141118 3.643832 8.031056 1.418843 7.498789 2.439764 8.655342 0.000000 6.179619 4.370561 5.708431 5.346513 4.752734 4.594051 3.855253 5.573837 5.708094 6.846201 2.458762 6.955480 1.411734 7.785485 2.820167 7.652242 0.000000 6.905290 9.330782 4.849769 7.260124 8.580041 6.231750 10.367675 3.860962 10.079164 4.902016 9.969713 2.461245 9.126589 1.414797 10.706461 2.823149 9.092850 0.000000 6.657296 4.892387 7.091603 6.109206 5.048933 5.900264 3.861717 7.167265 6.227005 8.350689 2.460867 8.437050 2.823196 9.474420 1.414853 8.791764 2.444458 10.681098 0.000000 5.565488 8.699260 4.404458 6.368886 7.631888 5.763060 9.724756 3.856059 9.477110 4.750560 9.420111 2.459140 8.886895 2.820054 9.994595 1.411514 8.976652 2.444678 10.077420 0.000000 6.791012 5.160319 6.677721 6.161026 5.377774 5.596425 4.371957 6.512408 6.541823 7.933124 2.846937 7.786645 2.451537 8.677670 2.450052 8.315414 1.415966 9.905950 1.413283 9.587903 0.000000 6.737290 9.620799 5.152236 7.367232 8.682173 6.569809 10.664997 4.371448 10.373184 5.292325 10.310633 2.846756 9.623904 2.449398 10.948639 2.450862 9.630403 1.413067 10.957437 1.415811 10.321035 0.000000 2.111634 2.776015 2.876315 1.113059 2.185023 2.192869 4.223648 4.316570 2.873155 2.966453 4.945623 5.333986 5.022095 6.471139 6.035790 5.541019 6.151258 7.576030 7.007673 6.792359 7.061983 7.718806 0.000000 2.660117 2.118164 3.972482 2.149920 1.104596 2.753134 2.544734 4.804037 3.393565 5.033090 2.623162 6.014185 3.162000 7.309590 3.253954 6.121927 4.100637 8.472309 4.175216 7.466296 4.537514 8.544004 3.079716 0.000000 2.585838 2.166748 4.594151 2.165932 1.117347 3.516482 2.937346 5.785619 2.659762 5.252417 3.789118 6.869825 4.551208 8.182266 4.459379 6.833783 5.699457 9.273612 5.629579 8.102256 6.168628 9.241742 2.542569 1.787441 0.000000 3.403091 2.940696 2.182543 2.202886 2.965394 1.112050 4.085605 2.991346 3.656185 2.687945 4.181932 4.415122 3.566184 5.332310 5.419554 5.180587 4.452136 6.672146 6.044196 6.547092 5.638705 7.196760 2.458245 3.304751 3.970051 0.000000 2.810008 3.230373 2.112949 2.171326 2.668981 1.105748 4.025622 2.553906 4.416426 3.398716 3.672145 3.947389 3.157550 5.107095 4.568686 4.454828 3.730058 6.378029 4.985612 5.864247 4.626769 6.699833 3.081683 2.394418 3.679754 1.794377 0.000000 5.789687 2.094364 6.416951 4.600244 3.394624 4.930992 1.108893 7.213147 2.529912 7.030696 2.157213 8.677067 2.935727 9.723821 3.169389 9.181077 4.226112 11.063072 4.395107 10.584567 4.823771 11.455339 4.830253 3.614020 3.825280 4.556181 4.818529 0.000000 5.063580 2.171320 6.364803 4.233921 2.726324 4.940370 1.120052 7.243993 2.854076 7.152257 2.169468 8.588186 3.462876 9.798014 2.633826 8.823375 4.626319 11.044201 4.045808 10.184228 4.863230 11.221293 4.651451 2.747009 2.775245 4.962325 4.720260 1.784073 0.000000 4.737550 5.757758 2.163106 4.341242 5.412226 2.874889 6.697207 1.117572 6.604214 2.737012 6.291756 2.166033 5.312165 2.621832 7.242182 3.464843 5.464122 4.034867 7.358471 4.625045 6.547531 4.856175 4.754265 5.349260 6.367792 2.959676 2.975564 7.250214 7.545893 0.000000 3.894937 5.386087 2.098223 3.848800 4.716012 2.588973 6.153151 1.107239 6.486861 3.397262 5.574568 2.162971 4.800455 3.227812 6.264280 2.889945 4.832414 4.444913 6.292247 4.202796 5.627308 4.839518 4.617115 4.354217 5.604191 3.212458 2.168047 6.918655 6.834510 1.787167 0.000000 4.694462 2.177204 6.014822 3.704461 2.811449 4.784924 2.789663 7.267629 1.119352 6.243336 4.269785 8.508388 5.043341 9.653695 5.213868 8.746917 6.430986 10.852925 6.569188 10.048851 7.093036 11.034373 3.404984 3.711517 2.542526 4.632711 5.179242 2.905524 2.740945 7.535097 7.267243 0.000000 5.420082 2.123986 5.942191 4.094152 3.418963 4.635888 2.680791 7.026573 1.104996 6.079380 3.992049 8.398961 4.379025 9.376433 5.207813 8.922262 5.778293 10.676060 6.433350 10.274283 6.676955 11.085427 3.772924 4.222677 3.713733 4.082850 5.037814 2.280557 3.224269 7.024438 7.080806 1.801721 0.000000 4.068081 2.129121 4.744255 2.837477 2.704271 3.669769 3.410021 6.037802 1.103237 4.704900 4.613435 7.250202 4.901132 8.275857 5.828943 7.637064 6.264597 9.481509 7.018706 8.923561 7.208510 9.774477 2.191226 3.757522 2.904451 3.331514 4.359525 3.556575 3.853826 6.196164 6.256726 1.793469 1.785028 0.000000 3.094229 4.812707 2.128393 2.776342 4.261722 2.705749 6.248466 3.420688 4.919968 1.102911 6.694307 3.994360 6.366590 4.858187 7.816860 4.332334 7.243299 5.830909 8.550571 5.394418 8.297617 6.065353 2.291458 4.885774 4.728259 2.919484 3.754034 6.789755 6.826484 3.771435 4.215383 5.576976 5.599434 4.041155 0.000000 4.313669 5.239514 2.167405 3.683278 5.025062 2.809345 6.552936 2.810214 5.506260 1.116025 6.746822 3.543749 6.059291 4.032908 7.951180 4.435980 6.752294 5.195570 8.495886 5.510091 7.962990 5.838440 3.432653 5.490371 5.780069 2.567944 3.711706 6.958351 7.355776 2.611880 3.759977 6.400308 5.923460 4.738317 1.799571 0.000000 4.016484 6.184116 2.124341 4.027377 5.545812 3.424085 7.519042 2.684556 6.526636 1.102524 7.669816 2.657359 7.111952 3.255637 8.710009 3.128195 7.705967 4.106963 9.205767 4.001142 8.749380 4.427396 3.895295 5.908268 6.121018 3.739771 4.220429 8.112938 8.161085 3.021048 3.710884 7.246967 7.159763 5.726378 1.785574 1.800910 0.000000 1.011055 4.414018 1.960652 1.953766 3.190309 2.286567 5.547302 3.077521 5.098723 2.788005 5.693599 3.641359 5.627518 4.999000 6.432501 3.374011 6.315851 5.899520 7.046127 4.596791 6.996727 5.736793 2.532567 3.317603 3.541762 3.315779 2.690702 6.439936 5.869182 4.013997 3.213516 5.522200 6.039987 4.659430 2.690625 3.767248 3.210126 0.000000 5.160819 2.722680 4.620921 3.957740 3.501019 3.292931 2.733174 4.927088 3.848768 5.436837 2.165908 6.446658 1.095811 7.308168 3.425730 7.228684 2.187905 8.695684 3.918859 8.625629 3.450629 9.283941 4.481174 3.358946 4.533941 2.776452 2.902541 2.946632 3.802371 4.737982 4.570343 4.760868 3.837801 4.284874 5.660221 5.212736 6.442170 5.368911 0.000000 6.463020 8.058623 3.926184 6.377322 7.605739 5.064774 9.042726 2.758888 8.811472 3.989218 8.608773 2.176496 7.592299 1.097364 9.482584 3.434812 7.563019 2.179001 9.462965 3.917410 8.555691 3.441974 6.672461 7.540744 8.472316 5.208725 5.212962 9.596329 9.866160 2.352614 3.452735 9.720172 9.239535 8.274127 5.074606 3.881962 3.574982 5.549882 7.041082 0.000000 6.130937 4.007430 7.264692 5.588454 4.181507 5.931777 2.761290 7.763154 5.089342 8.375330 2.176743 9.054409 3.435084 10.249910 1.097437 9.245715 3.917582 11.456820 2.179235 10.563585 3.442657 11.602125 6.336982 3.526609 4.388552 6.113265 5.276954 3.366596 2.369955 8.092940 7.047371 5.097347 5.386480 6.019487 8.289949 8.622632 9.301547 6.796495 4.329998 10.338490 0.000000 3.486364 6.691140 2.851155 4.376323 5.531937 3.962596 7.672878 2.748974 7.536687 3.655415 7.430188 2.174825 7.069922 3.431269 7.985256 1.096136 7.311607 3.919276 8.202971 2.179526 7.884912 3.445072 4.958844 5.331807 5.975039 4.922179 4.003379 8.587085 8.060513 3.823190 2.864911 8.044606 8.395649 7.092140 4.136382 4.592257 3.361644 2.562579 6.887368 4.337681 8.484038 0.000000 6.619921 5.042550 5.692413 5.771731 5.430515 4.757739 4.729747 5.326250 6.318112 6.768704 3.449797 6.666681 2.176755 7.324175 3.916541 7.516030 1.096379 8.634298 3.438483 8.795988 2.180325 9.300225 6.530734 4.849811 6.454172 4.514414 3.936029 5.016712 5.594948 5.035426 4.633318 7.150240 6.330855 6.748975 7.305509 6.557744 7.565949 6.602543 2.522603 6.983090 5.013958 7.331269 0.000000 7.942265 10.212848 5.768714 8.217914 9.543542 7.123455 11.246818 4.735407 10.932189 5.697217 10.824424 3.450872 9.900756 2.179183 11.587809 3.919078 9.811934 1.095942 11.515437 3.439805 10.659008 2.179311 8.485391 9.452267 10.271415 7.457612 7.281385 11.890670 11.971899 4.711182 5.334135 11.748470 11.468364 10.313816 6.645589 5.837572 4.886755 6.940323 9.428859 2.506222 12.379911 5.015199 9.262320 0.000000 7.391041 5.829166 7.987555 6.983549 5.881247 6.851583 4.736561 8.024520 7.133199 9.293895 3.450566 9.214108 3.919177 10.265646 2.179140 9.470742 3.439640 11.414155 1.096005 10.701927 2.179334 11.616478 7.912314 4.955806 6.338283 7.073936 5.907087 5.267557 4.724582 8.275555 7.090666 7.366498 7.366877 7.956057 9.485921 9.497297 10.111249 7.800113 5.014791 10.305545 2.506311 8.844293 4.346783 12.258933 0.000000 5.779642 9.171130 5.096983 6.780737 7.986968 6.386093 10.177063 4.730032 9.932058 5.467905 9.912441 3.449382 9.506851 3.915996 10.397261 2.175679 9.620848 3.438668 10.504235 1.095950 10.129260 2.180659 7.213379 7.801832 8.328265 7.260749 6.469989 11.091834 10.531726 5.594842 4.973924 10.402643 10.799581 9.390708 5.958118 6.333101 4.731712 4.887026 9.315844 5.013354 10.877488 2.508412 9.529878 4.347099 11.058151 0.000000 7.605982 6.226113 7.327272 7.065000 6.379219 6.383228 5.467842 6.963405 7.617053 8.619943 3.942891 8.134668 3.445223 8.927657 3.444341 8.674727 2.184056 10.097216 2.181028 9.872696 1.095954 10.531857 7.998291 5.494171 7.175884 6.451407 5.364256 5.895465 5.938480 6.960670 6.017572 8.184216 7.741423 8.251801 9.078559 8.637847 9.364339 7.722545 4.359434 8.784304 4.348876 8.316776 2.514457 10.796278 2.513313 10.420607 0.000000 7.680567 10.679836 6.217114 8.385033 9.705473 7.643915 11.729743 5.467259 11.410247 6.287802 11.376930 3.942602 10.704315 3.443801 11.981948 3.444172 10.683784 2.180871 11.966560 2.183235 11.336154 1.095846 8.710840 9.565144 10.219265 8.279302 7.777347 12.532863 12.260102 5.930996 5.912328 12.044668 12.138919 10.788869 7.009033 6.833473 5.361808 6.692590 10.377507 4.348399 12.616709 4.351216 10.344221 2.513551 12.590537 2.514394 11.509334 0.000000 C19H26N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2160999999998 AuxInfo=1/0/N:9,10,21,22,17,19,18,20,13,15,14,16,7,8,5,6,11,12,4,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3/rA:48ONNCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s2;s3;s2;s3;s7;s8;s11;s12;s11;s12;s13;s14;s15;s16;s17s19;s18s20;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4423543 0.1208972 0.1052887 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= 17020 NPrTT= 85618 LenC2= 14392 LenP2D= 44318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.03D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 262 262 262 262 263 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -922.712433946881 -922.829181342242 -0.116747395361 -923.040922346539 -0.211741004297 -923.049218581998 -0.008296235460 -923.057458441502 -0.008239859504 -923.057657544252 -0.000199102750 -923.057682255622 -0.000024711369 -923.057687571447 -0.000005315826 -923.057852821498 -0.000165250050 -923.057857825299 -0.000005003802 -923.057857361406 0.000000463894 -923.057857957216 -0.000000595811 -923.057857968473 -0.000000011257 -923.057857968692 -0.000000000219 -923.057857968747 -0.000000000055 -923.057857969 15 9.181924986523e+02 -5.587589449501e+03 2.025618476173e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244318 IEndB= 244318 NGot= 402653184 MDV= 402499763 LenX= 402499763 LenY= 402425338 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652428 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= 720000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 3.14D+02 7.01D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 7.60D+01 1.52D+00. 144 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 2.66D-01 4.61D-02. 144 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 3.93D-05 5.39D-04. 74 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 1.16D-08 1.21D-05. 3 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 9.56D-13 7.14D-08. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 5.23D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 656 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.499 -14.748 204.888 14.869 -4.954 190.081 383.910 -30.519 346.594 42.958 -20.759 386.283 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6790.400S Sat Dec 2 02:37:29 2017 -18.72649 -14.00687 -13.99106 -9.93527 -9.93029 -9.92341 -9.91676 -9.91521 -9.91308 -9.91085 -9.91072 -9.90793 -9.90788 -9.90705 -9.90668 -9.90666 -9.90456 -9.90417 -9.90377 -9.90353 -9.90253 -9.89862 -0.90445 -0.84196 -0.83684 -0.77591 -0.77213 -0.70019 -0.69341 -0.67506 -0.67374 -0.67059 -0.63785 -0.62851 -0.62322 -0.57469 -0.55031 -0.54492 -0.54018 -0.52300 -0.51471 -0.49858 -0.46265 -0.45831 -0.44219 -0.43127 -0.43020 -0.42472 -0.41145 -0.40732 -0.40442 -0.40144 -0.39075 -0.38588 -0.37633 -0.37305 -0.37053 -0.36728 -0.35848 -0.35107 -0.34775 -0.34090 -0.33592 -0.32886 -0.32669 -0.31703 -0.31318 -0.30854 -0.30340 -0.29903 -0.29564 -0.29356 -0.28944 -0.25669 -0.22704 -0.22370 -0.22208 -0.21759 -0.19643 -0.18288 -0.16293 -0.04168 -0.03817 -0.03749 -0.03506 0.05697 0.07844 0.08023 0.08703 0.09153 0.09699 0.09872 0.10345 0.10860 0.11046 0.11386 0.11928 0.12322 0.12823 0.13109 0.13268 0.13704 0.13904 0.14107 0.14558 0.14872 0.15403 0.15808 0.16433 0.16837 0.17079 0.17603 0.17848 0.17932 0.18635 0.19611 0.19782 0.19974 0.20738 0.21027 0.21747 0.22170 0.22875 0.23339 0.24156 0.24705 0.25733 0.26441 0.27117 0.27391 0.27451 0.28041 0.28669 0.28915 0.29384 0.29711 0.30507 0.31024 0.31443 0.31988 0.32452 0.33348 0.33727 0.33959 0.34462 0.35132 0.35716 0.35894 0.36563 0.36699 0.36826 0.37188 0.38426 0.38976 0.39079 0.40044 0.40096 0.40525 0.40580 0.40928 0.41180 0.41521 0.42223 0.42713 0.43119 0.43962 0.44554 0.44992 0.45543 0.46746 0.47537 0.48532 0.48782 0.49731 0.49997 0.52404 0.53419 0.53933 0.56042 0.56538 0.58318 0.60946 0.61104 0.61950 0.62781 0.62835 0.63172 0.64642 0.65759 0.66172 0.67432 0.71443 0.71779 0.72912 0.74206 0.75083 0.75648 0.79711 0.82167 0.84882 0.86319 0.87568 0.87943 0.89037 0.90137 0.90413 0.90946 0.91850 0.93038 0.93743 0.95460 0.96699 0.97511 0.97974 0.98828 1.01072 1.01438 1.02202 1.02721 1.04411 1.05484 1.07458 1.07917 1.08414 1.09541 1.10621 1.12004 1.12485 1.13200 1.14674 1.15022 1.17307 1.18046 1.19537 1.21733 1.22304 1.26101 1.28586 1.28752 1.32265 1.33515 1.36543 1.37877 1.39226 1.44587 1.48688 1.49673 1.54751 1.55977 1.76078 22.32248 22.32548 22.50230 22.52875 22.54269 22.55378 22.55850 22.56191 22.57781 22.62518 22.63056 22.64276 22.65827 22.66811 22.67624 22.68271 22.69385 22.77897 22.78244 31.52547 31.53835 41.56424 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.467558 -0.118510 -0.178021 -0.081727 -0.398469 -0.360871 -0.495914 -0.481747 -0.629013 -0.637646 0.453813 0.463291 -0.350815 -0.450226 -0.445701 -0.360938 -0.236844 -0.221398 -0.220371 -0.230009 -0.244904 -0.241226 0.192786 0.236228 0.216172 0.207915 0.228373 0.219506 0.196642 0.194736 0.231927 0.194550 0.223802 0.224081 0.244121 0.197371 0.252036 0.358618 0.247389 0.232693 0.234165 0.242835 0.225445 0.225419 0.224982 0.227506 0.226967 0.228539 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 O N N C C C C C C C C C C C C C C C C C C C -0.108941 -0.118510 -0.178021 0.111059 0.053931 0.075417 -0.079766 -0.055084 0.013420 0.055881 0.453813 0.463291 -0.103426 -0.217533 -0.211535 -0.118102 -0.011399 0.004021 0.004611 -0.002503 -0.017937 -0.012687 0.00000 -4.76037624e-02 1.77587233e-01 -9.55374165e-01 2.50498624e+02 -1.47476404e+01 2.04887926e+02 1.48687633e+01 -4.95401632e+00 1.90081047e+02 -14.5134 -6.7740 -4.1584 -0.0004 -0.0003 0.0007 10.2707 17.2332 25.9105 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 0.7535 16.7333 25.5749 31.6039 34.9361 48.9372 68.7739 88.3820 91.5272 102.5884 155.1619 182.4588 200.2137 209.5865 229.4165 243.9632 268.2505 309.5639 315.5201 325.1295 338.5145 370.3804 384.5610 404.2747 404.9862 409.4668 443.6422 469.1323 476.0792 508.2525 572.6918 602.2401 616.6605 616.7275 623.4495 696.6689 704.7588 704.9104 745.7131 748.8773 808.2278 811.5364 823.2023 838.7633 850.7995 855.4461 857.6002 907.9773 915.8165 920.4187 973.9559 976.2139 978.1044 980.8922 990.1744 990.4477 996.1096 996.8142 1015.9669 1017.8173 1026.7364 1027.3958 1033.9657 1055.3481 1077.3572 1083.0036 1085.7629 1099.2827 1116.0026 1121.9803 1152.5460 1167.1981 1169.5237 1171.3633 1179.9434 1183.3764 1208.0755 1211.8010 1214.3380 1246.4552 1253.8633 1263.9536 1273.1276 1290.7958 1306.1753 1310.7105 1317.5400 1326.8132 1352.3114 1362.3580 1370.8908 1386.7484 1387.8258 1413.9684 1431.2918 1433.5050 1439.8008 1441.0036 1452.4448 1462.4379 1467.1864 1469.1562 1471.3718 1476.2667 1478.0427 1480.4191 1484.0491 1484.1736 1593.8441 1595.2189 1613.8662 1614.8510 2848.7609 2864.2835 2879.1594 2890.3615 2897.7836 2921.7652 2942.6116 2989.8404 3008.5912 3024.8455 3042.2694 3047.0464 3051.6223 3083.3295 3099.1893 3113.7045 3115.2614 3121.2145 3124.4257 3135.8043 3135.9174 3146.9584 3147.0208 3161.2376 3163.1474 3218.8442 4.4845 4.4728 3.9353 3.8053 4.0171 4.6784 3.8791 2.8251 3.3076 3.8432 3.7959 4.1366 1.4219 1.1689 2.2799 2.8254 2.7349 2.9431 3.1153 2.9154 2.8926 2.0875 2.9458 2.8011 2.8120 2.5463 3.1000 2.2490 3.1923 3.2327 4.2105 4.7253 6.1231 6.2566 3.9706 1.0832 1.9589 1.9359 1.6125 1.7712 3.6253 3.6252 3.5821 3.9782 2.8463 1.2497 1.2558 1.5671 1.3766 1.5212 1.9023 1.7831 1.3938 1.4379 6.1041 5.7936 1.3664 1.3429 2.2321 2.4008 2.0840 2.0275 2.1475 2.4479 1.6112 1.6405 2.2822 1.5000 1.4680 1.6742 2.2599 1.4234 1.0708 1.0570 1.1080 1.1124 2.1308 2.6019 2.1262 1.5125 1.6181 1.5447 1.4772 1.2316 1.2200 1.3631 1.3028 1.2759 1.4732 1.4460 1.5795 4.7885 4.1980 1.5428 1.2450 1.3052 1.8842 1.7790 1.1321 1.0706 1.1307 1.1218 1.0831 1.0842 1.0612 1.3900 1.9700 1.4577 6.1566 6.1085 6.1533 6.1737 1.0688 1.0591 1.0696 1.0694 1.0537 1.0817 1.0659 1.0865 1.0892 1.0734 1.0954 1.0771 1.0911 1.1001 1.1013 1.0867 1.0869 1.0864 1.0861 1.0915 1.0913 1.0961 1.0954 1.1013 1.1015 1.0637 0.0000 0.0007 0.0015 0.0022 0.0029 0.0066 0.0108 0.0130 0.0163 0.0238 0.0538 0.0811 0.0336 0.0303 0.0707 0.0991 0.1160 0.1662 0.1827 0.1816 0.1953 0.1687 0.2567 0.2697 0.2717 0.2515 0.3595 0.2916 0.4263 0.4920 0.8136 1.0098 1.3719 1.4021 0.9093 0.3098 0.5732 0.5668 0.5283 0.5852 1.3953 1.4067 1.4302 1.6490 1.2139 0.5388 0.5442 0.7612 0.6802 0.7593 1.0632 1.0012 0.7856 0.8151 3.5261 3.3486 0.7988 0.7862 1.3575 1.4653 1.2944 1.2609 1.3527 1.6063 1.1018 1.1337 1.5851 1.0680 1.0772 1.2417 1.7687 1.1425 0.8629 0.8545 0.9089 0.9178 1.8322 2.2511 1.8473 1.3845 1.4988 1.4540 1.4107 1.2090 1.2263 1.3797 1.3325 1.3234 1.5873 1.5813 1.7489 5.4256 4.7639 1.8173 1.5027 1.5803 2.3013 2.1765 1.4071 1.3491 1.4341 1.4266 1.3816 1.3922 1.3659 1.7949 2.5562 1.8919 9.2147 9.1586 9.4427 9.4856 5.1105 5.1195 5.2241 5.2636 5.2129 5.4407 5.4378 5.7222 5.8089 5.7867 5.9735 5.8922 5.9864 6.1621 6.2322 6.2074 6.2147 6.2359 6.2468 6.3238 6.3229 6.3958 6.3916 6.4845 6.4936 6.4932 0.4257 0.0829 0.1613 0.2426 0.1584 0.5201 2.2209 1.3736 0.5744 3.1824 0.9410 3.2880 0.1688 0.9629 0.1223 1.9696 4.4022 4.5249 2.3793 1.9882 3.7768 11.6908 2.0736 0.3755 0.2471 0.8414 5.1217 1.7207 12.7927 10.2342 0.6004 2.6117 0.3449 0.2716 5.7089 49.4188 50.3829 47.9395 68.1605 64.2153 5.9097 9.9092 27.6258 15.6054 3.4190 0.1085 0.2990 4.3325 6.4021 12.3546 16.9199 8.8938 0.2244 4.5553 0.4989 0.2583 10.7903 1.4623 79.6277 78.9624 8.1863 4.7421 18.0705 12.9708 14.9098 12.3926 12.5640 3.4238 15.5196 1.7341 3.4568 18.2408 0.9957 0.4065 0.6841 0.2419 0.4720 4.3587 8.0940 22.0227 3.0160 11.9517 10.7721 8.4164 9.1488 14.2234 8.2106 8.2096 10.3504 18.3309 8.2187 3.3423 2.6706 39.0836 8.5995 28.3714 10.4662 8.0265 2.3231 9.9434 7.0111 11.5512 12.2763 28.8800 6.0976 12.5967 7.9755 7.4154 0.8309 0.8244 3.9356 3.4860 50.7604 167.0098 56.6559 93.4983 85.6670 66.8367 78.8878 25.6552 15.2204 39.3143 15.9228 21.4393 41.3956 40.8253 22.8821 7.7976 7.5477 0.2471 0.7347 18.5964 16.3585 35.7890 45.5811 21.8011 23.7411 226.2598 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.04 0.08 0.08 -0.04 0.04 -0.05 -0.03 -0.02 0.05 -0.01 0.03 0.05 0.01 0.05 -0.01 -0.04 0.00 0.03 -0.01 0.00 -0.08 -0.05 -0.04 -0.01 -0.10 0.05 -0.09 -0.03 -0.06 0.10 0.05 0.00 -0.02 -0.05 -0.04 -0.03 -0.03 0.06 0.08 -0.05 -0.08 -0.05 0.19 -0.05 -0.08 -0.07 0.01 -0.02 0.02 0.06 0.14 -0.05 -0.07 -0.08 0.25 -0.04 -0.02 -0.07 0.01 -0.04 0.16 0.01 0.08 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