Gaussian 09 GINC-KIMIK2069 CBGUSER 000260478 EM64L-G09RevD.01 19-Feb-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 276.1601999999998 0 1 AuxInfo=1/0/N:21,20,17,16,9,12,14,15,13,10,19,18,11,8,7,6,3,2,5,4,1/CRV:3.3,4.3,7.3,8.3,9.3,11.3,12.3,15.2/rA:39OOOOONN2CCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s8;s2s9;s1s10;s3s11;s6;s6s7;s7s13;s13;s15;s4s16;s5s17s18;s4;s5;s8;s9;s9;s10;s11;s12;s12;s14;s2;s16;s17;s3;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26384.inp" -scrdir="/scratch/" chk=000260478.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 000260478 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 20 20 20 21 21 21 8 11 10 30 12 33 18 20 19 21 8 13 14 14 15 9 22 10 23 24 11 25 12 26 27 28 15 16 29 17 18 31 19 32 19 34 35 36 37 38 39 1.4455 1.4515 1.4356 0.9803 1.4307 0.9802 1.3824 1.4486 1.379 1.4478 1.4678 1.4167 1.4343 1.3336 1.4151 1.5392 1.115 1.5358 1.1114 1.1036 1.5537 1.108 1.5342 1.1115 1.1064 1.1049 1.4354 1.404 1.0894 1.4038 1.3886 1.0825 1.391 1.0902 1.4415 1.0937 1.0975 1.0939 1.0937 1.0962 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 12 18 19 8 8 13 14 1 1 1 6 6 9 8 8 8 10 10 23 2 2 2 9 9 11 1 1 1 10 10 12 3 3 3 11 11 27 6 6 15 6 6 7 7 7 13 13 13 18 15 15 19 4 4 16 5 5 17 4 4 4 34 34 35 5 5 5 37 37 38 1 2 3 4 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 11 30 33 20 21 13 14 14 15 6 9 22 9 22 22 10 23 24 23 24 24 9 11 25 11 25 25 10 12 26 12 26 26 11 27 28 27 28 28 15 16 16 7 29 29 13 17 17 18 31 31 19 32 32 16 19 19 17 18 18 34 35 36 35 36 36 37 38 39 38 39 39 110.3072 110.722 110.5682 117.6164 118.424 125.9528 127.3561 106.0242 106.4321 108.6948 106.109 103.6806 112.4683 110.0949 115.1576 105.499 112.8798 110.9226 110.3483 111.5454 105.7642 105.5721 109.3374 109.0645 105.5517 113.7471 113.2167 106.6485 104.9281 107.0923 114.1531 111.0872 112.3204 108.9227 103.766 111.1718 112.7047 111.1495 108.9145 105.7098 132.3178 121.963 112.0817 121.2779 126.6311 109.6976 129.9225 120.3799 116.9291 120.733 122.3364 117.9709 121.0172 121.0116 124.207 114.087 121.7059 112.4218 126.5065 121.0476 110.2845 101.6093 110.439 110.9706 112.0481 111.0265 110.5811 109.7291 101.7029 111.2111 111.6686 111.5687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 8 30 30 30 33 33 33 20 20 18 18 18 21 21 19 19 19 13 13 13 14 14 14 8 8 14 14 8 8 13 13 15 15 14 14 1 1 1 6 6 6 22 22 22 8 8 8 23 23 23 24 24 24 2 2 2 9 9 9 25 25 25 1 1 1 10 10 10 26 26 26 6 6 16 16 6 6 15 15 7 7 13 13 13 13 31 31 15 15 32 32 4 4 16 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 11 11 11 10 10 10 12 12 12 18 18 20 20 20 19 19 21 21 21 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 9 22 10 12 26 9 11 25 11 27 28 16 19 34 35 36 17 18 37 38 39 1 9 22 1 9 22 15 16 15 16 7 29 7 29 6 29 13 17 10 23 24 10 23 24 10 23 24 2 11 25 2 11 25 2 11 25 1 12 26 1 12 26 1 12 26 3 27 28 3 27 28 3 27 28 7 17 7 17 18 31 18 31 19 32 19 32 4 19 4 19 5 18 5 18 5 17 5 17 -95.6945 25.4818 147.1974 -19.0741 -140.5219 99.9275 -166.4729 80.4007 -43.8836 78.3165 -161.4126 -44.4899 2.4371 -177.4582 -63.5981 178.6624 60.7926 -168.3856 13.398 55.1255 -67.9154 173.8477 -91.6374 151.1738 21.2961 77.6723 -39.5165 -169.3943 173.3794 -7.7499 2.2042 -178.9251 -173.3766 7.6603 -2.365 178.6719 1.4453 -179.6591 0.0258 -179.9858 -21.2417 -141.8182 99.69 97.4745 -23.102 -141.5938 -135.2968 104.1268 -14.365 -105.8918 9.8533 134.5671 16.3282 132.0732 -103.213 133.5836 -110.6713 14.0425 117.9483 -126.662 1.5825 4.8086 120.1983 -111.5572 -120.2358 -4.8461 123.3984 -171.6984 73.7118 -48.8787 71.9097 -42.6802 -165.2707 -55.705 -170.2948 67.1147 -1.4497 178.5607 179.5346 -0.4551 -178.1945 2.222 0.5241 -179.0594 179.9339 0.1128 -0.0788 -179.8999 -179.975 -0.0873 -0.3988 179.4889 -177.8178 0.5089 2.0033 -179.67 -2.4657 179.4588 177.6361 -0.4394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 67656 LenC2= 11202 LenP2D= 35674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 2.71D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00354 0.00372 0.00412 0.00806 0.00914 0.01035 0.01080 0.01236 0.01369 0.01714 0.01790 0.01827 0.01904 0.01935 0.01968 0.02116 0.02129 0.02132 0.02567 0.02660 0.03243 0.03679 0.04335 0.04640 0.04703 0.05014 0.05130 0.05317 0.05718 0.05804 0.06151 0.06911 0.07105 0.07826 0.08335 0.08681 0.09953 0.10036 0.10598 0.10735 0.11348 0.12481 0.13760 0.15044 0.15520 0.15828 0.15912 0.15985 0.16004 0.16006 0.16020 0.16053 0.16080 0.16106 0.16504 0.17197 0.19308 0.19419 0.21855 0.23332 0.23409 0.23717 0.24057 0.24674 0.25016 0.25052 0.25647 0.26332 0.27977 0.28285 0.28998 0.29606 0.32161 0.32430 0.32516 0.32804 0.32985 0.33150 0.33333 0.33430 0.33964 0.34064 0.34140 0.34381 0.34431 0.34634 0.34790 0.34917 0.35475 0.35864 0.36290 0.36503 0.36646 0.38142 0.38522 0.39523 0.40000 0.40676 0.41074 0.42214 0.42751 0.44086 0.45545 0.46699 0.49256 0.51194 0.51373 0.52860 0.56595 0.59644 RFO step: Lambda=-5.07770806D-08. 1 2 0.00050493 0.00000017 0.00000016 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 2.81225 2.79728 2.77189 1.87455 2.79834 1.87049 2.65777 2.76503 2.66506 2.79138 2.76165 2.66625 2.67666 2.52915 2.67981 2.92508 2.08134 2.93171 2.08038 2.08075 2.94814 2.09321 2.88795 2.10153 2.08285 2.09115 2.70076 2.66437 2.05877 2.66989 2.66965 2.06556 2.65480 2.06499 2.72876 2.09291 2.07860 2.09361 2.09374 2.08459 2.08044 1.83211 1.87628 1.90528 2.05013 2.03613 2.18415 2.24304 1.85385 1.83150 1.95593 1.81493 1.82951 1.98459 1.88814 1.98490 1.83855 1.97846 1.89510 1.93308 1.93055 1.88795 1.90591 1.95949 1.91534 1.82286 1.93862 1.92026 1.84261 1.91229 1.91048 1.98484 1.88757 1.92354 1.88448 1.84470 1.95058 1.93553 1.94496 1.90134 1.83967 2.30347 2.14004 1.97296 2.12458 2.18560 1.92648 2.26733 2.08935 2.04200 2.12511 2.11599 2.07568 2.12384 2.08361 2.15594 2.01207 2.11514 2.04932 2.12735 2.10396 1.93960 1.83535 1.94537 1.91463 1.91341 1.91404 1.92742 1.93727 1.83300 1.92227 1.91592 1.92623 -1.45318 0.69771 2.78619 -0.63971 -2.78368 1.38832 -3.09422 1.17589 -0.96541 1.49774 -2.71324 -0.64732 -0.06020 3.07289 -1.02501 -3.09545 1.11497 -2.11889 1.09897 1.02930 -1.10781 3.09369 -1.42768 2.80346 0.58066 1.63370 -0.41835 -2.64116 3.09953 -0.04745 0.02328 -3.12370 -3.09513 0.03712 -0.02184 3.11042 0.01012 -3.12175 0.00549 3.13991 -0.48035 -2.59658 1.58809 1.65169 -0.46454 -2.56305 -2.45992 1.70704 -0.39148 -2.00207 0.09705 2.16640 0.14348 2.24260 -1.97123 2.23659 -1.94747 0.12188 2.38620 -1.80002 0.34262 0.32333 2.42030 -1.72025 -1.75847 0.33850 2.48113 3.11842 1.10507 -1.01629 1.06125 -0.95210 -3.07346 -1.06151 -3.07486 1.08697 -0.01843 3.12949 3.12792 -0.00734 -3.11542 0.04006 0.02000 -3.10771 -3.13854 0.01441 -0.00468 -3.13492 3.11144 -0.02117 -0.04396 3.10661 -3.06313 0.00327 0.06738 3.13377 -0.06022 -3.12319 3.07310 0.01013 -0.00001 0.00001 0.00003 0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00005 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 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0.00041 0.00003 0.00028 -0.00024 0.00001 -0.00018 -0.00020 0.00017 0.00015 0.00023 0.00028 -0.00007 -0.00002 0.00002 -0.00029 0.00005 -0.00026 0.00004 -0.00004 -0.00001 -0.00009 -0.00013 -0.00006 0.00016 0.00023 -0.00003 0.00010 0.00011 0.00001 -0.00007 0.00002 -0.00003 0.00009 0.00000 0.00003 0.00003 -0.00001 -0.00003 0.00000 -0.00003 -0.00009 0.00002 -0.00004 0.00001 -0.00004 -0.00006 -0.00002 0.00006 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00010 0.00001 0.00006 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00003 -0.00004 -0.00013 -0.00010 -0.00011 0.00013 0.00002 0.00000 -0.00008 0.00002 0.00008 0.00005 -0.00006 -0.00001 0.00000 -0.00008 0.00017 -0.00017 0.00006 0.00003 -0.00011 0.00013 -0.00001 0.00003 0.00011 -0.00015 0.00003 -0.00028 -0.00001 0.00000 0.00018 0.00007 0.00021 0.00015 -0.00007 -0.00010 -0.00012 -0.00006 -0.00002 0.00003 -0.00001 -0.00001 -0.00006 0.00006 0.00001 -0.00003 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00010 -0.00013 0.00004 -0.00007 -0.00002 -0.00003 0.00009 -0.00001 0.00005 -0.00003 -0.00002 -0.00002 -0.00002 0.00004 0.00005 -0.00011 -0.00008 -0.00005 0.00029 0.00043 0.00052 0.00049 0.00044 0.00055 -0.00009 -0.00002 -0.00004 -0.00028 0.00006 0.00032 0.00027 0.00024 0.00017 0.00012 0.00013 0.00019 0.00016 -0.00060 -0.00060 -0.00058 0.00038 0.00037 0.00040 0.00046 0.00097 -0.00034 0.00017 -0.00043 -0.00103 0.00040 -0.00020 -0.00027 0.00036 0.00004 -0.00018 -0.00017 0.00008 -0.00002 -0.00023 0.00003 -0.00008 -0.00027 -0.00002 -0.00012 0.00020 0.00031 0.00021 0.00001 0.00012 0.00002 -0.00003 0.00008 -0.00002 -0.00041 -0.00073 -0.00051 -0.00037 -0.00069 -0.00047 -0.00044 -0.00077 -0.00054 0.00060 0.00035 0.00058 0.00074 0.00050 0.00072 0.00045 0.00021 0.00043 0.00020 0.00039 -0.00026 -0.00006 -0.00036 -0.00030 0.00023 0.00028 0.00018 0.00024 -0.00006 0.00000 0.00008 -0.00027 0.00003 -0.00033 -0.00004 0.00001 -0.00009 -0.00005 -0.00011 -0.00016 0.00022 0.00016 2.81221 2.79738 2.77200 1.87457 2.79827 1.87051 2.65775 2.76513 2.66505 2.79140 2.76168 2.66623 2.67664 2.52914 2.67979 2.92499 2.08136 2.93167 2.08039 2.08071 2.94808 2.09319 2.88801 2.10154 2.08285 2.09116 2.70077 2.66439 2.05876 2.66991 2.66962 2.06558 2.65470 2.06500 2.72882 2.09290 2.07859 2.09361 2.09374 2.08460 2.08042 1.83213 1.87631 1.90524 2.05000 2.03603 2.18405 2.24317 1.85387 1.83150 1.95584 1.81496 1.82959 1.98464 1.88808 1.98489 1.83855 1.97838 1.89526 1.93291 1.93061 1.88798 1.90580 1.95962 1.91533 1.82289 1.93873 1.92010 1.84265 1.91201 1.91047 1.98484 1.88776 1.92361 1.88469 1.84485 1.95051 1.93543 1.94484 1.90129 1.83965 2.30350 2.14003 1.97296 2.12452 2.18567 1.92649 2.26731 2.08937 2.04200 2.12512 2.11599 2.07566 2.12385 2.08362 2.15593 2.01210 2.11512 2.04942 2.12722 2.10400 1.93952 1.83532 1.94535 1.91471 1.91340 1.91409 1.92739 1.93724 1.83298 1.92226 1.91597 1.92628 -1.45329 0.69763 2.78614 -0.63942 -2.78326 1.38884 -3.09373 1.17633 -0.96485 1.49765 -2.71326 -0.64735 -0.06049 3.07295 -1.02469 -3.09518 1.11520 -2.11873 1.09909 1.02943 -1.10762 3.09385 -1.42827 2.80286 0.58007 1.63408 -0.41797 -2.64076 3.09999 -0.04648 0.02294 -3.12353 -3.09556 0.03609 -0.02144 3.11022 0.00985 -3.12139 0.00553 3.13974 -0.48052 -2.59650 1.58807 1.65147 -0.46451 -2.56313 -2.46019 1.70702 -0.39160 -2.00187 0.09736 2.16660 0.14349 2.24273 -1.97122 2.23656 -1.94739 0.12185 2.38579 -1.80075 0.34211 0.32296 2.41961 -1.72072 -1.75892 0.33773 2.48059 3.11901 1.10542 -1.01571 1.06199 -0.95160 -3.07274 -1.06105 -3.07465 1.08740 -0.01823 3.12988 3.12767 -0.00741 -3.11578 0.03975 0.02023 -3.10742 -3.13836 0.01465 -0.00474 -3.13491 3.11153 -0.02145 -0.04393 3.10629 -3.06316 0.00328 0.06728 3.13372 -0.06033 -3.12335 3.07332 0.01029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000010 0.002753 0.000505 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.971949e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 20 20 20 21 21 21 8 11 10 30 12 33 18 20 19 21 8 13 14 14 15 9 22 10 23 24 11 25 12 26 27 28 15 16 29 17 18 31 19 32 19 34 35 36 37 38 39 1.4882 1.4803 1.4668 0.992 1.4808 0.9898 1.4064 1.4632 1.4103 1.4771 1.4614 1.4109 1.4164 1.3384 1.4181 1.5479 1.1014 1.5514 1.1009 1.1011 1.5601 1.1077 1.5282 1.1121 1.1022 1.1066 1.4292 1.4099 1.0895 1.4128 1.4127 1.093 1.4049 1.0927 1.444 1.1075 1.0999 1.1079 1.108 1.1031 1.1009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 8 10 12 18 19 8 8 13 14 1 1 1 6 6 9 8 8 8 10 10 23 2 2 2 9 9 11 1 1 1 10 10 12 3 3 3 11 11 27 6 6 15 6 6 7 7 7 13 13 13 18 15 15 19 4 4 16 5 5 17 4 4 4 34 34 35 5 5 5 37 37 38 1 2 3 4 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 11 30 33 20 21 13 14 14 15 6 9 22 9 22 22 10 23 24 23 24 24 9 11 25 11 25 25 10 12 26 12 26 26 11 27 28 27 28 28 15 16 16 7 29 29 13 17 17 18 31 31 19 32 32 16 19 19 17 18 18 34 35 36 35 36 36 37 38 39 38 39 39 104.9723 107.5031 109.1643 117.4638 116.6618 125.1428 128.5166 106.2178 104.9371 112.0664 103.9881 104.8232 113.7085 108.1823 113.7264 105.3413 113.3574 108.581 110.7574 110.6126 108.1718 109.2005 112.2706 109.7406 104.4421 111.0746 110.0226 105.574 109.5661 109.4626 113.7229 108.15 110.2108 107.9727 105.6934 111.7599 110.8979 111.4382 108.939 105.4052 131.979 122.6151 113.0424 121.7293 125.2258 110.3792 129.9086 119.7109 116.998 121.7596 121.2375 118.9279 121.6872 119.3818 123.5262 115.2833 121.1887 117.4176 121.8883 120.5482 111.1306 105.1575 111.4616 109.7 109.6302 109.6665 110.4331 110.9971 105.0233 110.1382 109.7744 110.3651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 8 8 8 30 30 30 33 33 33 20 20 18 18 18 21 21 19 19 19 13 13 13 14 14 14 8 8 14 14 8 8 13 13 15 15 14 14 1 1 1 6 6 6 22 22 22 8 8 8 23 23 23 24 24 24 2 2 2 9 9 9 25 25 25 1 1 1 10 10 10 26 26 26 6 6 16 16 6 6 15 15 7 7 13 13 13 13 31 31 15 15 32 32 4 4 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 11 11 11 10 10 10 12 12 12 18 18 20 20 20 19 19 21 21 21 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 9 22 10 12 26 9 11 25 11 27 28 16 19 34 35 36 17 18 37 38 39 1 9 22 1 9 22 15 16 15 16 7 29 7 29 6 29 13 17 10 23 24 10 23 24 10 23 24 2 11 25 2 11 25 2 11 25 1 12 26 1 12 26 1 12 26 3 27 28 3 27 28 3 27 28 7 17 7 17 18 31 18 31 19 32 19 32 4 19 4 19 5 18 5 18 5 17 5 -83.261 39.976 159.6369 -36.6527 -159.4933 79.545 -177.2858 67.3736 -55.3137 85.8141 -155.4571 -37.0885 -3.4495 176.0639 -58.7286 -177.3565 63.8828 -121.4037 62.9664 58.9745 -63.4727 177.2556 -81.7998 160.6267 33.2691 93.6039 -23.9695 -151.3271 177.5902 -2.7187 1.3341 -178.9749 -177.338 2.1269 -1.2511 178.2139 0.5799 -178.863 0.3144 179.9037 -27.522 -148.7731 90.9909 94.6351 -26.616 -146.852 -140.943 97.8059 -22.4301 -114.7102 5.5605 124.1254 8.221 128.4918 -112.9433 128.1473 -111.582 6.9829 136.7192 -103.1334 19.6304 18.5256 138.6731 -98.5631 -100.753 19.3945 142.1583 178.6722 63.3157 -58.2291 60.8051 -54.5513 -176.0962 -60.82 -176.1765 62.2787 -1.056 179.3067 179.2166 -0.4207 -178.5003 2.2952 1.1461 -178.0584 -179.8249 0.8258 -0.2681 -179.6174 178.2725 -1.2131 -2.5185 177.9959 -175.5043 0.1873 3.8603 179.5518 -3.4502 -178.9454 176.0756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.1601999999998 AuxInfo=1/0/N:21,20,17,16,9,12,14,15,13,10,19,18,11,8,7,6,3,2,5,4,1/CRV:3.3,4.3,7.3,8.3,9.3,11.3,12.3,15.2/rA:39OOOOONN2CCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s8;s2s9;s1s10;s3s11;s6;s6s7;s7s13;s13;s15;s4s16;s5s17s18;s4;s5;s8;s9;s9;s10;s11;s12;s12;s14;s2;s16;s17;s3;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.392983 0.000000 3.630684 3.737641 0.000000 6.137039 8.539591 9.688167 0.000000 7.241380 8.852234 10.564363 2.830724 0.000000 2.367226 3.547192 5.572522 5.004556 5.528266 0.000000 4.282118 4.323452 6.834869 5.568993 4.853836 2.296468 0.000000 1.445454 3.267414 4.711421 5.631882 6.698222 1.467774 3.706769 0.000000 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0.81505 0.95199 0.84457 -0.06969 -0.14534 0.18117 1.17444 0.81412 0.78138 0.46846 0.96398 0.78164 0.81696 0.13280 0.11613 0.22082 1.17431 0.81394 0.75767 0.40766 0.91453 0.85335 0.84144 -0.04445 0.08317 0.21846 1.17418 0.81407 0.73689 0.51954 0.90112 0.93322 0.85444 0.10779 0.13204 0.29231 1.17428 0.81405 0.74659 0.55689 0.90959 0.93898 0.80357 0.14047 0.15630 0.22836 1.17435 0.81393 0.76718 0.30183 0.87862 0.82425 0.86406 -0.00220 -0.08551 0.21247 1.17435 0.81395 0.76835 0.30757 0.78372 0.93883 0.84574 -0.02668 -0.01251 0.20504 1.17433 0.81426 0.75117 0.68124 0.96506 0.71403 0.97019 0.20719 0.07557 0.18289 1.17434 0.81419 0.75379 0.66955 0.84279 0.84424 0.95683 0.14266 0.11367 0.19163 0.51422 0.25280 0.50172 0.21770 0.51192 0.24586 0.51646 0.22913 0.51243 0.24367 0.51450 0.26415 0.51511 0.25642 0.50391 0.16741 0.48899 0.15547 0.51857 0.23528 0.50928 0.21394 0.49243 0.16076 0.51723 0.25846 0.51477 0.24416 0.51653 0.25638 0.51766 0.26293 0.51495 0.25010 0.51862 0.26339 3.1644 -5.7779 -0.2542 6.5926 -110.2933 -123.2288 -117.7821 17.0123 -0.5172 5.0525 6.8081 -6.1274 -0.6807 17.0123 -0.5172 5.0525 -55.0434 -35.5146 25.0090 -22.6270 14.6391 26.6903 21.4758 0.2222 3.9539 17.5113 -8377.0782 -1520.8561 -619.2466 411.7858 173.1950 21.6912 87.4245 331.8020 81.4974 -1505.3304 -1336.9229 -370.9564 89.0051 81.0193 -33.8626 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.1601999999998 AuxInfo=1/0/N:21,20,17,16,9,12,14,15,13,10,19,18,11,8,7,6,3,2,5,4,1/CRV:3.3,4.3,7.3,8.3,9.3,11.3,12.3,15.2/rA:39OOOOONN2CCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s8;s2s9;s1s10;s3s11;s6;s6s7;s7s13;s13;s15;s4s16;s5s17s18;s4;s5;s8;s9;s9;s10;s11;s12;s12;s14;s2;s16;s17;s3;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.607092 0.000000 3.743325 3.317152 0.000000 5.970376 8.733947 9.427637 0.000000 7.228994 9.129849 10.241827 2.791661 0.000000 2.446313 3.758121 5.404170 5.037453 5.583036 0.000000 4.473404 4.559860 6.538020 5.628350 4.965266 2.298153 0.000000 1.488176 3.441748 4.757257 5.629440 6.717466 1.461404 3.709754 0.000000 2.392536 2.460722 4.449478 7.103189 8.035382 2.520067 4.335629 1.547884 0.000000 2.421790 1.466819 2.981294 7.991935 8.816356 3.291522 4.793406 2.464430 1.551392 0.000000 1.480255 2.513948 2.434115 7.217154 8.120535 3.046182 4.593980 2.354582 2.459259 1.560090 0.000000 2.458016 3.481441 1.480819 8.163158 9.245021 4.504215 6.005888 3.696800 3.732906 2.586071 1.528237 0.000000 3.286804 5.124907 6.475453 3.728781 4.208696 1.410917 2.337756 2.549536 3.848530 4.647161 4.145433 5.466791 0.000000 3.427432 3.357531 5.492101 5.962651 5.879108 1.416429 1.338368 2.592314 3.026987 3.482383 3.455119 4.939346 2.261251 0.000000 4.402313 5.488594 7.082588 4.224312 3.698322 2.259330 1.418097 3.680071 4.721538 5.375349 4.935710 6.288518 1.429183 2.186468 0.000000 3.712328 6.262388 7.218244 2.483670 3.783092 2.576758 3.678705 3.198981 4.667046 5.543446 4.891824 6.019425 1.409926 3.654991 2.490511 0.000000 5.587404 6.881500 8.313619 3.710551 2.405651 3.600721 2.564751 4.953975 6.089641 6.764101 6.216655 7.484817 2.457690 3.574335 1.412846 2.889647 0.000000 5.050281 7.497465 8.423889 1.406434 2.495117 3.780730 4.222527 4.588904 6.030032 6.884942 6.171201 7.255020 2.406674 4.593677 2.822204 1.412716 2.474043 0.000000 5.850790 7.765539 8.913621 2.407893 1.410287 4.181407 3.792523 5.313907 6.636699 7.411686 6.741320 7.906808 2.800755 4.565150 2.426918 2.488718 1.404857 1.443998 0.000000 5.805082 8.902098 9.376048 1.463193 4.251176 5.358179 6.459414 5.572564 7.026934 7.954651 7.194691 8.001507 4.271081 6.516362 5.133812 2.865018 4.923400 2.452985 3.748555 0.000000 7.764573 9.975475 10.664273 2.963101 1.477133 6.479520 6.012886 7.504797 8.924033 9.577256 8.682096 9.630825 5.096960 6.869642 4.737303 4.470579 3.523030 3.133217 2.457718 4.322707 0.000000 2.065530 4.453415 5.615715 5.125610 6.578028 2.086455 4.348597 1.101398 2.231809 3.371209 3.265913 4.417566 2.693912 3.402783 4.016684 2.883443 5.124820 4.275856 5.223743 4.859444 7.349429 0.000000 3.331276 2.455906 5.146208 7.385536 8.012439 2.647404 3.992067 2.226901 1.100887 2.197584 3.272632 4.628865 3.965431 2.744679 4.580813 4.959877 5.951525 6.227033 6.650554 7.458339 9.039066 2.864923 0.000000 2.885713 3.256979 4.927107 7.479055 8.685886 3.376411 5.327452 2.166681 1.101087 2.195895 3.148045 4.145649 4.570224 4.055525 5.583014 5.159133 6.897968 6.544296 7.303991 7.205108 9.562998 2.375926 1.783374 0.000000 3.021684 2.115675 2.857636 8.799759 9.811880 4.297372 5.897187 3.254774 2.206720 1.107678 2.200952 2.611037 5.625331 4.579499 6.443011 6.397870 7.823268 7.775301 8.402860 8.618371 10.536025 3.968412 2.903881 2.340708 0.000000 2.127172 2.514076 2.693258 7.113104 7.654630 2.889793 3.909798 2.759637 3.017689 2.179794 1.112084 2.178653 3.889802 2.935457 4.390924 4.816555 5.638500 5.963409 6.313472 7.308563 8.213967 3.776893 3.556768 3.921897 3.026815 0.000000 2.749227 3.934525 2.071383 8.525456 9.862140 5.007268 6.757207 3.928989 3.811555 2.809254 2.179914 1.102199 5.997292 5.605881 6.971260 6.417456 8.184683 7.714606 8.509287 8.184735 10.258516 4.459241 4.803200 3.923565 2.443103 3.099930 0.000000 2.718589 4.405683 2.152285 7.844267 8.972908 4.799094 6.221929 4.138110 4.522828 3.548480 2.190037 1.106591 5.519918 5.316175 6.334047 5.911615 7.393893 7.032782 7.700543 7.682384 9.195472 4.762256 5.434755 4.963956 3.687107 2.553036 1.797528 0.000000 3.652908 2.461042 5.019104 7.022863 6.945647 2.194601 2.158749 2.907804 2.783146 2.955896 3.275096 4.719030 3.299140 1.089454 3.247665 4.660365 4.605822 5.667032 5.647485 7.504241 7.933312 3.861199 2.343952 3.851623 4.022982 2.764992 5.376717 5.273111 0.000000 4.069548 0.991971 2.728001 9.415687 9.789262 4.540734 5.226411 4.204144 3.314785 2.002697 2.735151 3.300012 5.858364 4.109038 6.180660 6.973517 7.541102 8.190125 8.438667 9.580608 10.552108 5.229292 3.432644 4.024786 2.331513 2.668804 3.811224 4.223213 3.219440 0.000000 3.384232 6.358808 7.056876 2.766983 4.679705 2.931666 4.528566 3.027594 4.512481 5.416873 4.753439 5.736976 2.192032 4.233542 3.484603 1.093050 3.982434 2.189086 3.485018 2.552061 5.211091 2.429425 4.991579 4.804579 6.128194 4.915500 5.967043 5.622274 5.123421 7.054229 0.000000 6.504623 7.420910 8.955176 4.569397 2.608701 4.452387 2.900985 5.868597 6.886319 7.485497 6.983613 8.251585 3.460902 4.130031 2.193667 3.982219 1.092747 3.460705 2.161965 5.876730 3.708273 6.123945 6.638800 7.749952 8.572991 6.292757 9.018636 8.165756 5.057066 8.040664 5.074993 0.000000 4.132629 3.679289 0.989821 9.462250 10.076290 5.576879 6.419594 5.163852 5.018547 3.584393 2.824012 2.033449 6.541842 5.522942 6.994244 7.326429 8.150230 8.431590 8.800218 9.530127 10.435032 6.078865 5.634205 5.636623 3.681833 2.701053 2.869042 2.303906 5.085996 3.025915 7.276653 8.711472 0.000000 5.640002 8.605933 9.336650 2.129767 4.720795 5.110662 6.390686 5.201296 6.545633 7.629034 7.065959 7.958209 4.166650 6.324271 5.146758 2.835212 5.113285 2.755294 4.083544 1.107520 5.078230 4.351812 6.929895 6.609416 8.249687 7.282432 8.049372 7.782608 7.263380 9.351880 2.368138 6.102840 9.588962 0.000000 6.851400 9.998574 10.383240 2.047551 4.652672 6.453660 7.469524 6.658819 8.101766 9.032903 8.249284 8.991355 5.336180 7.590595 6.109890 3.938573 5.740964 3.329979 4.453024 1.099947 4.496882 5.913494 8.535127 8.235628 9.669796 8.368760 9.145086 8.617283 8.590477 10.669673 3.645288 6.613668 10.527142 1.804935 0.000000 5.192332 8.509881 8.633203 2.134147 4.817963 5.178810 6.480163 5.228452 6.714973 7.481536 6.581971 7.229694 4.231508 6.403356 5.231868 2.865179 5.198771 2.797104 4.152163 1.107893 4.751081 4.570727 7.286443 6.891046 8.086187 6.746389 7.392285 6.824706 7.336982 9.109879 2.325723 6.196954 8.783725 1.810650 1.804870 0.000000 7.567863 9.693279 10.175208 3.561007 2.133591 6.411535 5.824096 7.463992 8.874531 9.356062 8.355866 9.221209 5.107667 6.700336 4.660365 4.647583 3.520773 3.486207 2.747970 4.862742 1.107957 7.447184 9.027250 9.591659 10.324302 7.796509 9.927809 8.719664 7.720486 10.184157 5.415731 3.625697 9.858307 5.678635 5.139450 5.066369 0.000000 7.570499 10.114119 10.626525 2.305899 2.136942 6.537915 6.455784 7.387190 8.869283 9.560072 8.619101 9.488186 5.151579 7.141207 5.096965 4.255186 4.064935 2.923973 2.786726 3.487964 1.103117 7.103396 9.090356 9.410362 10.452726 8.274659 10.025414 9.010957 8.217532 10.698595 4.796757 4.484606 10.461365 4.357816 3.521073 3.912398 1.812735 0.000000 8.846395 10.959963 11.728629 3.822039 2.058401 7.468312 6.839198 8.534016 9.926394 10.611709 9.750603 10.717699 6.083563 7.783564 5.614660 5.485046 4.301455 4.112418 3.336733 5.138345 1.100922 8.363218 9.984419 10.564671 11.585536 9.256288 11.354627 10.283287 8.840033 11.546494 6.227893 4.276410 11.478139 5.866085 5.147159 5.667179 1.806915 1.809462 0.000000 0.6267943 0.1460690 0.1345424 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= 235 235 235 235 236 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 67656 LenC2= 11254 LenP2D= 35752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 2.81D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 235 235 235 235 235 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1028.24843634653 -1028.27542269089 -0.026986344360 -1028.48062479157 -0.205202100682 -1028.48292776579 -0.002302974218 -1028.54673954445 -0.063811778658 -1028.54937045855 -0.002630914099 -1028.54947073023 -0.000100271679 -1028.54951611512 -0.000045384897 -1028.54952274711 -0.000006631991 -1028.54961862259 -0.000095875477 -1028.54962168321 -0.000003060617 -1028.54962082136 0.000000861850 -1028.54962194526 -0.000001123906 -1028.54962195924 -0.000000013979 -1028.54962195996 -0.000000000719 -1028.54962196001 -0.000000000045 -1028.54962196004 -0.000000000032 -1028.54962196004 0.000000000002 -1028.54962196 18 1.024693634085e+03 -5.846029911782e+03 2.072663785525e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 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. 1.24498259e+00 -2.27318396e+00 -1.00003471e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 8 8 7 7 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 -0.004106424 -0.019529685 0.008693446 0.001958562 0.026084055 -0.008131787 0.027370038 0.009315371 0.001180446 -0.001917211 -0.012343483 -0.002426405 -0.005853031 0.002632312 -0.000038165 -0.008848056 0.006597390 -0.002687903 -0.001520580 0.007367362 0.002932795 -0.014153130 0.002921662 0.000067248 -0.001820518 -0.006302156 -0.014780355 0.001865395 -0.000912745 0.003538007 0.003374619 -0.014686840 0.003582762 -0.005206482 -0.003561955 -0.001561973 0.007132826 0.008899315 -0.002199345 -0.005861019 -0.014022913 -0.003603950 0.013940147 -0.003894478 -0.003971749 0.015295347 0.002585795 -0.003109017 0.014165632 0.005828222 -0.002868411 -0.010298462 0.015674079 0.004453115 0.008674144 0.005379617 -0.002680706 -0.013191099 0.002318092 0.003010687 -0.016882966 0.008384178 0.001336358 -0.000404088 0.010760290 -0.003715458 0.001785561 -0.003429244 0.006143974 -0.000091193 -0.002271985 0.003446066 -0.002505821 -0.004566665 0.002439201 0.007117894 0.001296023 -0.001971503 -0.007414960 0.000868051 -0.000809165 -0.004776363 -0.001631136 -0.000552390 -0.000586938 0.000201182 -0.000360225 0.006086961 0.003054491 0.003741303 0.000555992 -0.007908879 -0.000678829 -0.002261731 -0.000041971 0.000470587 -0.000160055 0.004553165 0.005879759 0.004241054 -0.004762882 -0.006951345 0.002236820 -0.008242301 -0.001168732 0.006755742 -0.005032441 0.003525992 -0.002467924 -0.004766129 0.004418915 -0.005449650 -0.003513982 0.002184419 -0.006779032 -0.003298784 0.003222333 0.027370038 0.007348989 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1028.57154213342 -1028.57156483455 -0.000022701135 -1028.57156419036 0.000000644191 -1028.57156510772 -0.000000917366 -1028.57156513776 -0.000000030032 -1028.57156515421 -0.000000016453 -1028.57156515447 -0.000000000256 -1028.57156515451 -0.000000000046 -1028.57156515449 0.000000000022 -1028.57156515 9 1.023913950552e+03 -5.827437910068e+03 2.063662174892e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.796858 -18.788087 -18.785687 -18.775298 -18.765895 -14.054492 -13.984712 -10.008785 -9.971961 -9.967064 -9.965851 -9.963731 -9.955810 -9.952333 -9.950967 -9.941239 -9.926751 -9.922898 -9.920989 -9.913274 -9.898601 -0.974237 -0.973593 -0.950854 -0.942007 -0.937288 -0.926257 -0.814659 -0.766922 -0.725320 -0.712538 -0.681503 -0.678524 -0.639655 -0.634227 -0.614089 -0.582810 -0.561114 -0.549305 -0.532757 -0.519958 -0.501681 -0.480099 -0.478294 -0.469784 -0.457300 -0.449520 -0.439780 -0.430569 -0.418347 -0.405353 -0.401260 -0.399641 -0.389450 -0.384948 -0.381103 -0.378842 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0.651357 0.668948 0.683399 0.687457 0.712863 0.732372 0.744954 0.772582 0.782725 0.787994 0.811297 0.820377 0.835185 0.839138 0.843931 0.863743 0.878438 0.886326 0.898155 0.909329 0.918775 0.928289 0.946303 0.952190 0.967878 0.978261 0.996208 1.003899 1.015980 1.023292 1.038007 1.044341 1.053989 1.067833 1.075740 1.089533 1.099555 1.104323 1.113539 1.130975 1.139410 1.155389 1.178847 1.194688 1.197709 1.222887 1.245247 1.256632 1.282839 1.328373 1.340719 1.407999 1.447541 1.500592 1.577100 1.608735 1.703123 1.749959 1.768594 1.822605 22.295523 22.416354 22.495049 22.511790 22.520837 22.534536 22.543576 22.572283 22.608351 22.610267 22.658248 22.674429 22.721492 22.792983 31.521494 31.575046 41.439079 41.500499 41.534482 41.560370 41.574200 29.116365 29.119504 29.117270 29.118295 29.117471 22.043978 22.046949 15.959842 15.959831 15.956316 15.958661 15.957005 15.958271 15.956499 15.954566 15.952760 15.958654 15.955174 15.952757 15.953758 15.953789 2.430423 2.297301 2.515861 2.547766 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2.347811 1.698600 2.084616 1.861175 1.994752 2.373956 2.251764 2.298475 1.874745 1.944540 1.860746 2.093862 1.452262 2.043884 2.125875 2.207910 2.029043 1.727855 2.792203 1.883750 2.112183 2.220950 1.844303 2.153544 1.911109 3.212511 2.526046 2.367339 2.312135 2.240648 2.469876 2.393430 2.521233 2.381648 2.472982 2.442873 2.623794 2.681655 2.603416 2.975089 2.724748 2.815377 2.554026 2.766942 2.864879 2.601859 2.766265 2.657070 2.975990 2.875437 2.939039 2.737091 2.731304 2.832156 2.851117 2.778916 2.769298 2.829018 2.756475 2.791855 2.743076 2.793216 2.646196 2.750521 2.716078 2.706045 2.782043 2.779695 2.886346 2.886347 2.867966 2.702986 2.880754 2.861262 3.013288 2.990719 3.036708 2.893762 2.941172 2.862670 2.947673 3.656007 3.973928 3.808808 4.652621 4.940115 5.388147 5.201031 5.354867 57.408727 57.413113 57.401859 57.391526 57.409114 57.392705 57.402585 57.405562 57.405100 57.389955 57.377394 57.395365 57.400068 57.385089 80.071929 80.068627 105.853306 105.848490 105.844341 105.841350 105.841058 1.023913950552D+03 PT7313.600S 2018-02-19T16:39:59.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O O N N 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 -0.242675 -0.460980 -0.430941 -0.291869 -0.256528 -0.201437 -0.066564 -0.111452 -0.505611 -0.137361 -0.024657 -0.428344 0.348206 -0.270732 -0.020075 -0.465608 -0.469081 0.251023 0.201626 -0.535935 -0.503686 0.232985 0.280582 0.242218 0.254403 0.243909 0.221345 0.228470 0.328678 0.355541 0.246153 0.276785 0.346815 0.224308 0.241067 0.227087 0.219406 0.234945 0.217983 0.00000 -14.05449 -13.98471 -10.00878 -9.97196 -9.96706 -9.96585 -9.96373 -9.95581 -9.95233 -9.95097 -9.94124 -9.92675 -9.92290 -9.92099 -9.91327 -9.89860 -0.97424 -0.97359 -0.95085 -0.94201 -0.93729 -0.92626 -0.81466 -0.76692 -0.72532 -0.71254 -0.68150 -0.67852 -0.63965 -0.63423 -0.61409 -0.58281 -0.56111 -0.54930 -0.53276 -0.51996 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79686 -18.78809 -18.78569 -18.77530 -18.76590 -14.05449 -13.98471 -10.00878 -9.97196 -9.96706 -9.96585 -9.96373 -9.95581 -9.95233 -9.95097 -9.94124 -9.92675 -9.92290 -9.92099 -9.91327 -9.89860 -0.97424 -0.97359 -0.95085 -0.94201 -0.93729 -0.92626 -0.81466 -0.76692 -0.72532 -0.71254 -0.68150 -0.67852 -0.63965 -0.63423 -0.61409 -0.58281 -0.56111 -0.54930 -0.53276 -0.51996 -0.50168 -0.48010 -0.47829 -0.46978 -0.45730 -0.44952 -0.43978 -0.43057 -0.41835 -0.40535 -0.40126 -0.39964 -0.38945 -0.38495 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6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13247 0.85925 0.95114 0.92361 1.11123 1.16770 1.11012 0.31336 0.37210 0.31691 1.13235 0.85947 0.94449 0.91864 1.18574 1.02180 1.23167 0.39477 0.32475 0.44522 1.13237 0.85951 0.94648 0.91126 1.13268 1.14273 1.15499 0.42323 0.37347 0.37230 1.13232 0.85937 0.94337 0.90559 1.17164 0.96469 1.29503 0.37798 0.15169 0.46783 1.13233 0.85942 0.94195 0.91079 1.02714 1.28883 1.11114 0.25489 0.43640 0.32521 1.15920 0.83093 0.82697 0.71873 0.97834 0.97925 1.13220 0.09464 0.05695 0.41445 1.15985 0.83022 0.89076 0.77813 0.89730 1.12190 0.87714 -0.05228 0.28413 0.27583 1.17449 0.81399 0.75066 0.57707 0.87898 0.85955 0.78314 0.07738 0.14854 0.05417 1.17424 0.81415 0.72521 0.65372 0.84132 0.94963 0.89532 0.05629 0.24571 0.15174 1.17447 0.81409 0.74661 0.54642 0.92974 0.73079 0.87705 0.19951 0.01576 0.05916 1.17447 0.81392 0.74986 0.53388 0.78382 0.86469 0.89975 0.02954 0.13417 0.03185 1.17441 0.81416 0.74256 0.66107 0.79844 0.84831 0.93923 0.11530 0.10887 0.23295 1.17428 0.81390 0.75686 0.33285 0.81388 0.95507 0.84211 -0.07542 -0.14189 0.17704 1.17442 0.81413 0.78065 0.46215 0.95892 0.79121 0.81961 0.13821 0.11638 0.21892 1.17431 0.81394 0.75694 0.41356 0.91264 0.85357 0.84359 -0.03687 0.07790 0.21584 1.17421 0.81409 0.73606 0.54384 0.89270 0.92812 0.84701 0.08981 0.13612 0.29617 1.17434 0.81404 0.74921 0.56597 0.90359 0.93912 0.78826 0.13112 0.16276 0.22847 1.17443 0.81391 0.76869 0.34276 0.87050 0.82162 0.84146 0.01476 -0.08331 0.20448 1.17439 0.81399 0.76237 0.34802 0.76819 0.92544 0.85040 -0.03139 -0.04554 0.21377 1.17435 0.81431 0.74822 0.68788 0.95632 0.72885 0.94956 0.20970 0.08499 0.18088 1.17438 0.81432 0.74768 0.68803 0.92582 0.93479 0.76550 0.19094 0.17898 0.10217 0.51893 0.24047 0.50719 0.22294 0.51321 0.23701 0.51734 0.24282 0.51225 0.25441 0.51444 0.25480 0.51356 0.25650 0.50686 0.17587 0.48211 0.16626 0.51359 0.23448 0.50851 0.21785 0.48789 0.16001 0.51138 0.26464 0.51294 0.24175 0.51186 0.26800 0.51285 0.27779 0.50982 0.23978 0.51445 0.25692 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O O N N 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 -0.257893 -0.458896 -0.449006 -0.269508 -0.288088 -0.191672 -0.062974 -0.117979 -0.507335 -0.093594 -0.015950 -0.435290 0.351322 -0.274604 -0.025414 -0.458140 -0.456882 0.230699 0.220358 -0.535055 -0.522600 0.240601 0.269865 0.249780 0.239838 0.233343 0.230756 0.229945 0.317272 0.351625 0.251930 0.273640 0.352105 0.223975 0.245310 0.220137 0.209362 0.250394 0.228625 0.00000 1.24055164e+00 -2.13397927e+00 5.42232421e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1532 -5.4240 1.3782 6.4236 -123.1106 -123.6192 -113.3495 9.8751 -2.7129 8.0776 -3.0841 -3.5928 6.6769 9.8751 -2.7129 8.0776 -26.6170 -31.7017 54.5960 -32.8665 -2.0088 68.7638 9.2709 5.4049 13.3601 14.8429 -8308.0598 -1525.5396 -773.9206 104.3536 33.4734 -11.5142 81.8061 288.1337 68.6157 -1449.0705 -1298.6113 -399.1567 138.3882 111.0138 -49.6672 0 -1028.5715652 5.446E-9 2.049E-5 -2.2929751,-2.6711612,4.9641363,7.3418989,-2.0169898,6.0054781 C01 [X(C14H18N2O5)] 1.2405516 -2.1339793 0.5422324 @ -0.000021235 -0.000018368 0.000003494 -0.000006771 0.000031821 -0.000028868 -0.000004494 -0.000021193 0.000001176 -0.000025002 0.000012628 0.000018816 -0.000005538 -0.000007885 -0.000005956 0.000033507 0.000031892 0.000064062 -0.000011025 0.000011262 0.000029067 0.000023273 0.000012107 0.000019463 0.000001464 -0.000045078 -0.000024656 -0.000024603 -0.000038991 0.000017548 0.000015283 0.000053738 -0.000056381 0.000041582 0.000012973 -0.000007163 -0.000021870 -0.000024290 -0.000052983 -0.000006223 -0.000030225 -0.000062991 0.000001293 -0.000009792 -0.000011638 -0.000000531 0.000008397 0.000023027 -0.000024846 -0.000032039 0.000012653 0.000007602 -0.000015433 -0.000031221 0.000038036 0.000063713 0.000005666 0.000014311 -0.000032822 -0.000001922 -0.000007937 0.000005873 0.000002741 -0.000007296 -0.000005253 -0.000011549 -0.000003425 0.000005722 0.000009063 0.000003170 0.000007545 0.000015452 -0.000002689 -0.000002240 0.000021703 -0.000007283 -0.000002890 0.000016849 -0.000017663 -0.000004354 -0.000000297 0.000003756 0.000004975 0.000004857 -0.000000762 -0.000002431 0.000006275 0.000013229 -0.000001717 0.000001251 -0.000006163 -0.000006691 0.000006944 -0.000004278 0.000002490 -0.000010558 -0.000011844 0.000012340 0.000011646 0.000006299 0.000005126 0.000008827 -0.000000257 0.000008285 0.000009923 0.000001177 0.000004679 0.000002184 0.000005123 -0.000000920 -0.000002875 0.000005494 0.000001165 0.000002751 0.000007134 0.000005879 -0.000006379 276.1601999999998 AuxInfo=1/0/N:21,20,17,16,9,12,14,15,13,10,19,18,11,8,7,6,3,2,5,4,1/CRV:3.3,4.3,7.3,8.3,9.3,11.3,12.3,15.2/rA:39OOOOONN2CCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s8;s2s9;s1s10;s3s11;s6;s6s7;s7s13;s13;s15;s4s16;s5s17s18;s4;s5;s8;s9;s9;s10;s11;s12;s12;s14;s2;s16;s17;s3;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000260478 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H18N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.1601999999998 0 1 AuxInfo=1/0/N:21,20,17,16,9,12,14,15,13,10,19,18,11,8,7,6,3,2,5,4,1/CRV:3.3,4.3,7.3,8.3,9.3,11.3,12.3,15.2/rA:39OOOOONN2CCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s8;s2s9;s1s10;s3s11;s6;s6s7;s7s13;s13;s15;s4s16;s5s17s18;s4;s5;s8;s9;s9;s10;s11;s12;s12;s14;s2;s16;s17;s3;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5947.inp" -scrdir="/scratch/" chk=000260478-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 000260478 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 2 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 (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| 0.000282 0.000066 0.067472 0.019138 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.426825e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1711.2902765530 246 576 246 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.1601999999998 AuxInfo=1/0/N:21,20,17,16,9,12,14,15,13,10,19,18,11,8,7,6,3,2,5,4,1/CRV:3.3,4.3,7.3,8.3,9.3,11.3,12.3,15.2/rA:39OOOOONN2CCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s8;s2s9;s1s10;s3s11;s6;s6s7;s7s13;s13;s15;s4s16;s5s17s18;s4;s5;s8;s9;s9;s10;s11;s12;s12;s14;s2;s16;s17;s3;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.607091 0.000000 3.743325 3.317152 0.000000 5.970375 8.733946 9.427637 0.000000 7.228994 9.129850 10.241827 2.791661 0.000000 2.446313 3.758121 5.404170 5.037453 5.583036 0.000000 4.473403 4.559860 6.538019 5.628349 4.965266 2.298152 0.000000 1.488176 3.441747 4.757257 5.629440 6.717466 1.461404 3.709754 0.000000 2.392536 2.460722 4.449478 7.103189 8.035382 2.520067 4.335629 1.547884 0.000000 2.421790 1.466819 2.981294 7.991935 8.816356 3.291522 4.793406 2.464429 1.551391 0.000000 1.480254 2.513948 2.434115 7.217153 8.120536 3.046182 4.593980 2.354581 2.459259 1.560089 0.000000 2.458016 3.481440 1.480819 8.163158 9.245022 4.504216 6.005889 3.696800 3.732905 2.586071 1.528237 0.000000 3.286804 5.124906 6.475452 3.728781 4.208697 1.410916 2.337755 2.549537 3.848530 4.647161 4.145433 5.466791 0.000000 3.427431 3.357531 5.492100 5.962651 5.879109 1.416429 1.338368 2.592314 3.026987 3.482383 3.455119 4.939346 2.261251 0.000000 4.402313 5.488594 7.082588 4.224311 3.698322 2.259329 1.418097 3.680071 4.721538 5.375349 4.935710 6.288519 1.429183 2.186468 0.000000 3.712328 6.262388 7.218244 2.483669 3.783092 2.576759 3.678705 3.198982 4.667046 5.543446 4.891824 6.019426 1.409927 3.654991 2.490511 0.000000 5.587403 6.881501 8.313619 3.710551 2.405651 3.600721 2.564751 4.953976 6.089641 6.764101 6.216655 7.484818 2.457690 3.574335 1.412846 2.889647 0.000000 5.050280 7.497465 8.423889 1.406434 2.495118 3.780730 4.222526 4.588905 6.030032 6.884942 6.171201 7.255021 2.406673 4.593677 2.822204 1.412716 2.474042 0.000000 5.850789 7.765538 8.913620 2.407893 1.410287 4.181406 3.792522 5.313907 6.636699 7.411686 6.741320 7.906808 2.800755 4.565150 2.426917 2.488717 1.404857 1.443997 0.000000 5.805082 8.902098 9.376048 1.463193 4.251176 5.358179 6.459414 5.572565 7.026933 7.954651 7.194691 8.001507 4.271081 6.516362 5.133812 2.865017 4.923400 2.452985 3.748555 0.000000 7.764572 9.975475 10.664273 2.963101 1.477133 6.479520 6.012886 7.504797 8.924033 9.577256 8.682096 9.630825 5.096960 6.869641 4.737302 4.470579 3.523029 3.133217 2.457718 4.322707 0.000000 2.065530 4.453415 5.615715 5.125609 6.578028 2.086456 4.348597 1.101399 2.231810 3.371209 3.265913 4.417566 2.693912 3.402783 4.016683 2.883443 5.124820 4.275855 5.223743 4.859443 7.349428 0.000000 3.331276 2.455906 5.146208 7.385535 8.012440 2.647404 3.992067 2.226901 1.100888 2.197584 3.272632 4.628865 3.965431 2.744680 4.580814 4.959877 5.951526 6.227033 6.650554 7.458339 9.039066 2.864923 0.000000 2.885713 3.256979 4.927107 7.479055 8.685887 3.376412 5.327453 2.166682 1.101088 2.195895 3.148045 4.145649 4.570224 4.055526 5.583014 5.159133 6.897969 6.544296 7.303991 7.205108 9.562999 2.375926 1.783374 0.000000 3.021684 2.115675 2.857637 8.799758 9.811880 4.297372 5.897186 3.254773 2.206719 1.107678 2.200952 2.611037 5.625331 4.579498 6.443010 6.397870 7.823268 7.775300 8.402860 8.618371 10.536025 3.968412 2.903881 2.340708 0.000000 2.127173 2.514075 2.693258 7.113104 7.654630 2.889793 3.909798 2.759638 3.017689 2.179794 1.112085 2.178653 3.889802 2.935457 4.390925 4.816556 5.638501 5.963409 6.313473 7.308563 8.213967 3.776893 3.556769 3.921897 3.026815 0.000000 2.749227 3.934524 2.071383 8.525455 9.862140 5.007267 6.757206 3.928988 3.811554 2.809253 2.179914 1.102198 5.997292 5.605880 6.971260 6.417455 8.184682 7.714605 8.509287 8.184735 10.258515 4.459241 4.803199 3.923565 2.443102 3.099929 0.000000 2.718589 4.405683 2.152285 7.844267 8.972909 4.799094 6.221929 4.138110 4.522828 3.548480 2.190037 1.106592 5.519918 5.316175 6.334047 5.911616 7.393893 7.032782 7.700543 7.682383 9.195471 4.762256 5.434756 4.963957 3.687107 2.553037 1.797529 0.000000 3.652908 2.461042 5.019104 7.022863 6.945647 2.194601 2.158749 2.907804 2.783146 2.955897 3.275097 4.719031 3.299140 1.089455 3.247665 4.660366 4.605822 5.667032 5.647486 7.504241 7.933312 3.861199 2.343953 3.851624 4.022982 2.764992 5.376717 5.273112 0.000000 4.069548 0.991971 2.728001 9.415687 9.789263 4.540735 5.226411 4.204144 3.314785 2.002697 2.735151 3.300012 5.858364 4.109039 6.180661 6.973518 7.541102 8.190125 8.438668 9.580608 10.552108 5.229292 3.432644 4.024787 2.331513 2.668803 3.811223 4.223214 3.219441 0.000000 3.384232 6.358807 7.056876 2.766983 4.679706 2.931666 4.528566 3.027594 4.512480 5.416873 4.753438 5.736976 2.192033 4.233542 3.484603 1.093050 3.982435 2.189086 3.485018 2.552061 5.211091 2.429425 4.991579 4.804579 6.128193 4.915501 5.967042 5.622274 5.123421 7.054228 0.000000 6.504623 7.420910 8.955175 4.569397 2.608701 4.452386 2.900984 5.868597 6.886319 7.485497 6.983612 8.251585 3.460902 4.130030 2.193666 3.982219 1.092747 3.460704 2.161965 5.876730 3.708273 6.123945 6.638800 7.749952 8.572991 6.292757 9.018635 8.165755 5.057066 8.040665 5.074993 0.000000 4.132630 3.679288 0.989820 9.462250 10.076290 5.576879 6.419593 5.163851 5.018547 3.584393 2.824013 2.033449 6.541842 5.522942 6.994244 7.326430 8.150231 8.431590 8.800218 9.530127 10.435032 6.078865 5.634205 5.636623 3.681834 2.701053 2.869042 2.303907 5.085996 3.025914 7.276653 8.711472 0.000000 5.640002 8.605933 9.336650 2.129767 4.720795 5.110662 6.390686 5.201296 6.545634 7.629034 7.065958 7.958209 4.166651 6.324271 5.146758 2.835212 5.113285 2.755294 4.083544 1.107520 5.078230 4.351812 6.929895 6.609416 8.249687 7.282432 8.049371 7.782608 7.263381 9.351880 2.368139 6.102840 9.588962 0.000000 6.851400 9.998574 10.383240 2.047551 4.652672 6.453660 7.469523 6.658820 8.101765 9.032903 8.249283 8.991355 5.336180 7.590594 6.109889 3.938573 5.740964 3.329979 4.453024 1.099947 4.496882 5.913494 8.535126 8.235628 9.669795 8.368760 9.145085 8.617282 8.590477 10.669673 3.645288 6.613667 10.527142 1.804934 0.000000 5.192332 8.509881 8.633203 2.134146 4.817963 5.178810 6.480163 5.228452 6.714973 7.481536 6.581971 7.229695 4.231508 6.403356 5.231868 2.865179 5.198771 2.797104 4.152162 1.107893 4.751081 4.570727 7.286443 6.891047 8.086187 6.746389 7.392285 6.824705 7.336982 9.109879 2.325724 6.196954 8.783725 1.810649 1.804869 0.000000 7.567862 9.693279 10.175207 3.561007 2.133591 6.411534 5.824096 7.463992 8.874530 9.356061 8.355865 9.221210 5.107667 6.700336 4.660364 4.647582 3.520773 3.486207 2.747970 4.862741 1.107957 7.447184 9.027250 9.591659 10.324301 7.796509 9.927808 8.719664 7.720486 10.184157 5.415731 3.625697 9.858307 5.678635 5.139450 5.066368 0.000000 7.570498 10.114118 10.626525 2.305899 2.136942 6.537914 6.455784 7.387191 8.869283 9.560072 8.619101 9.488187 5.151579 7.141207 5.096965 4.255185 4.064934 2.923973 2.786725 3.487964 1.103116 7.103395 9.090356 9.410362 10.452726 8.274660 10.025413 9.010957 8.217532 10.698595 4.796758 4.484606 10.461366 4.357816 3.521073 3.912398 1.812735 0.000000 8.846394 10.959963 11.728629 3.822039 2.058401 7.468311 6.839197 8.534016 9.926394 10.611709 9.750603 10.717699 6.083563 7.783563 5.614659 5.485046 4.301455 4.112418 3.336733 5.138345 1.100922 8.363218 9.984419 10.564671 11.585535 9.256288 11.354627 10.283286 8.840033 11.546494 6.227893 4.276410 11.478139 5.866085 5.147159 5.667179 1.806914 1.809462 0.000000 C14H18N2O5 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 0 276.1601999999998 AuxInfo=1/0/N:21,20,17,16,9,12,14,15,13,10,19,18,11,8,7,6,3,2,5,4,1/CRV:3.3,4.3,7.3,8.3,9.3,11.3,12.3,15.2/rA:39OOOOONN2CCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s8;s2s9;s1s10;s3s11;s6;s6s7;s7s13;s13;s15;s4s16;s5s17s18;s4;s5;s8;s9;s9;s10;s11;s12;s12;s14;s2;s16;s17;s3;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6267944 0.1460690 0.1345424 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= 13203 NPrTT= 67656 LenC2= 11254 LenP2D= 35752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 2.81D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 235 235 235 235 235 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1028.28912348775 -1028.30653269501 -0.017409207264 -1028.50786037724 -0.201327682228 -1028.51831131782 -0.010450940579 -1028.56861381497 -0.050302497151 -1028.57147901922 -0.002865204253 -1028.57158605647 -0.000107037247 -1028.57161092681 -0.000024870337 -1028.57161590849 -0.000004981685 -1028.57159899296 0.000016915528 -1028.57160170403 -0.000002711070 -1028.57160090124 0.000000802793 -1028.57160193838 -0.000001037136 -1028.57160195094 -0.000000012566 -1028.57160195144 -0.000000000501 -1028.57160195156 -0.000000000120 -1028.57160195155 0.000000000015 -1028.57160195158 -0.000000000028 -1028.57160195 18 1.023913775552e+03 -5.827437611998e+03 2.063661957941e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203536 IEndB= 203536 NGot= 402653184 MDV= 402527051 LenX= 402527051 LenY= 402466094 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652544 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= 740000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 4.57D+02 1.31D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.82D+02 2.11D+00. 117 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 6.85D-01 7.49D-02. 117 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 4.10D-04 1.72D-03. 86 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 4.94D-08 2.11D-05. 9 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 3.98D-12 1.38D-07. 2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 1.78D-15 4.76D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 565 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.850 14.987 176.642 13.564 -10.863 125.767 426.831 38.585 350.882 32.218 -31.029 200.453 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4547.600S 2018-02-19T16:59:07.000+01:00 -18.79686 -18.78810 -18.78570 -18.77529 -18.76590 -14.05449 -13.98471 -10.00879 -9.97197 -9.96707 -9.96585 -9.96373 -9.95581 -9.95233 -9.95096 -9.94126 -9.92675 -9.92290 -9.92099 -9.91328 -9.89860 -0.97424 -0.97360 -0.95086 -0.94201 -0.93729 -0.92626 -0.81466 -0.76692 -0.72533 -0.71254 -0.68150 -0.67852 -0.63965 -0.63423 -0.61409 -0.58282 -0.56111 -0.54931 -0.53276 -0.51996 -0.50168 -0.48010 -0.47830 -0.46978 -0.45730 -0.44952 -0.43978 -0.43057 -0.41834 -0.40535 -0.40126 -0.39964 -0.38945 -0.38495 -0.38110 -0.37884 -0.37726 -0.36437 -0.35852 -0.35118 -0.34762 -0.32961 -0.32267 -0.31581 -0.30159 -0.29587 -0.29102 -0.28102 -0.26216 -0.25605 -0.25518 -0.23917 -0.22986 -0.22053 -0.21118 -0.19097 -0.17827 -0.04592 -0.01940 -0.00148 0.00910 0.03031 0.03565 0.05359 0.06649 0.06793 0.07867 0.08701 0.09105 0.09888 0.10818 0.11063 0.11268 0.12020 0.12428 0.13253 0.13439 0.13842 0.14312 0.15204 0.15786 0.16329 0.16812 0.17109 0.17590 0.17970 0.18412 0.19093 0.19435 0.19975 0.20672 0.21550 0.22279 0.22745 0.23475 0.24177 0.24895 0.25579 0.26632 0.27133 0.27760 0.28425 0.29390 0.29793 0.30305 0.30665 0.31160 0.31534 0.32161 0.32994 0.33336 0.33894 0.34459 0.35622 0.36200 0.36634 0.37484 0.38378 0.39344 0.40049 0.40268 0.40940 0.41280 0.41694 0.43230 0.43877 0.44166 0.44610 0.45399 0.45790 0.46333 0.47440 0.49381 0.51083 0.52476 0.53151 0.55600 0.56560 0.57302 0.58558 0.60503 0.62727 0.63625 0.64227 0.65135 0.66896 0.68340 0.68749 0.71286 0.73237 0.74496 0.77258 0.78272 0.78796 0.81130 0.82037 0.83519 0.83914 0.84392 0.86375 0.87843 0.88633 0.89815 0.90933 0.91877 0.92828 0.94628 0.95218 0.96785 0.97824 0.99617 1.00390 1.01594 1.02327 1.03800 1.04434 1.05398 1.06783 1.07572 1.08953 1.09955 1.10428 1.11354 1.13093 1.13939 1.15535 1.17881 1.19468 1.19771 1.22283 1.24520 1.25657 1.28285 1.32836 1.34065 1.40800 1.44751 1.50058 1.57708 1.60872 1.70312 1.74998 1.76858 1.82262 22.29552 22.41635 22.49505 22.51178 22.52083 22.53454 22.54357 22.57228 22.60835 22.61026 22.65824 22.67442 22.72149 22.79298 31.52150 31.57505 41.43906 41.50049 41.53447 41.56037 41.57420 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O O N N 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 -0.257912 -0.458936 -0.449041 -0.269470 -0.288116 -0.191457 -0.062913 -0.118055 -0.507417 -0.093340 -0.015891 -0.435277 0.351046 -0.274576 -0.025545 -0.458171 -0.456897 0.230680 0.220687 -0.535170 -0.522596 0.240584 0.269856 0.249780 0.239789 0.233341 0.230740 0.229947 0.317214 0.351613 0.251902 0.273621 0.352113 0.223993 0.245344 0.220153 0.209345 0.250406 0.228628 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 O O O O O N N C C C C C C C C C C C C C C -0.257912 -0.107323 -0.096928 -0.269470 -0.288116 -0.191457 -0.062913 0.122529 0.012219 0.146449 0.217450 0.025410 0.351046 0.042638 -0.025545 -0.206269 -0.183276 0.230680 0.220687 0.154320 0.165782 0.00000 -1.10019875e+00 2.24652497e+00 3.61098583e-01 2.55849636e+02 1.49870973e+01 1.76641957e+02 1.35640173e+01 -1.08625449e+01 1.25766706e+02 -6.1458 -3.9646 -0.0006 0.0003 0.0007 6.9170 23.8250 32.1908 53.8248 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.6462 32.1870 53.8069 63.7494 79.3215 92.6656 101.0095 109.0484 125.7435 158.7416 171.6295 189.4141 207.5491 245.5936 251.5333 257.1494 272.3712 301.0303 314.5830 337.9516 369.2206 378.7694 394.0009 401.8351 445.8842 455.6936 469.6989 483.9550 510.4530 523.0137 599.8123 617.5963 623.1483 655.1343 707.3625 720.6970 751.2744 762.4336 773.9574 817.8204 818.2190 834.6895 848.5662 869.6173 892.7835 903.5543 933.1682 947.2038 964.9967 975.0646 981.4084 1004.5633 1038.8154 1042.4260 1059.0766 1109.7590 1110.9117 1111.6570 1125.1508 1138.1469 1151.6373 1154.5228 1165.4276 1172.5746 1188.0042 1215.6746 1222.9744 1237.7474 1257.8308 1275.8456 1291.3365 1293.3640 1301.8295 1316.1906 1337.7314 1343.8984 1370.4091 1372.6386 1379.4935 1382.8229 1416.6187 1431.8624 1447.7103 1456.1417 1461.7883 1466.2254 1466.4107 1471.1184 1474.7748 1480.5706 1482.3966 1580.0478 1636.8955 2957.4001 2958.4692 2967.5683 2999.4614 3009.2925 3044.7174 3050.2585 3072.5080 3074.5111 3094.7755 3116.7189 3119.6278 3124.0578 3162.5861 3182.0932 3212.4552 3548.4532 3576.8999 5.7658 4.7127 4.3656 5.2252 3.0665 3.2976 4.6240 4.5235 3.8298 2.1394 1.8852 3.1212 3.7392 1.3937 2.1120 1.2881 4.3800 3.7105 3.8971 4.1362 3.5093 5.1266 4.1030 5.0072 3.7317 1.3321 3.2786 4.0143 5.3168 4.7510 4.6157 4.7030 4.8205 4.9163 6.4249 5.7345 2.5037 5.0950 6.7350 2.6341 1.9415 3.7416 1.3547 4.0116 1.5614 2.4698 6.2432 5.3405 3.1216 4.7470 4.7549 3.0911 2.3209 1.9404 3.3169 1.4158 2.1452 1.2702 1.6550 1.8903 1.6121 1.4514 2.0429 2.2981 2.1066 1.2243 1.4668 1.6209 1.4310 1.2085 2.7848 1.3970 1.3217 1.2940 4.9875 1.2947 1.4595 1.4262 2.9796 1.6577 1.5994 1.3458 2.9097 1.1566 1.8000 1.1898 1.0831 1.5924 1.0817 1.3225 1.3056 9.8951 7.9816 1.0334 1.0833 1.0343 1.0862 1.0621 1.1038 1.0636 1.0983 1.0873 1.1042 1.1038 1.1034 1.0993 1.0912 1.0929 1.1004 1.0658 1.0668 0.0019 0.0029 0.0074 0.0125 0.0114 0.0167 0.0278 0.0317 0.0357 0.0318 0.0327 0.0660 0.0949 0.0495 0.0787 0.0502 0.1914 0.1981 0.2272 0.2783 0.2819 0.4333 0.3753 0.4764 0.4371 0.1630 0.4262 0.5540 0.8162 0.7657 0.9784 1.0569 1.1029 1.2432 1.8941 1.7549 0.8326 1.7450 2.3770 1.0380 0.7658 1.5359 0.5747 1.7874 0.7333 1.1880 3.2032 2.8230 1.7127 2.6591 2.6983 1.8379 1.4756 1.2423 2.1920 1.0273 1.5599 0.9248 1.2344 1.4427 1.2597 1.1398 1.6348 1.8617 1.7518 1.0661 1.2925 1.4631 1.3339 1.1590 2.7360 1.3769 1.3197 1.3207 5.2586 1.3777 1.6150 1.5832 3.3408 1.8677 1.8911 1.6256 3.5931 1.4449 2.2662 1.5071 1.3722 2.0305 1.3861 1.7080 1.6904 14.5549 12.6004 5.3251 5.5865 5.3666 5.7575 5.6669 6.0289 5.8303 6.1089 6.0555 6.2310 6.3173 6.3269 6.3214 6.4304 6.5203 6.6908 7.9066 8.0416 0.0387 1.5776 3.6151 2.1460 5.7805 3.6818 9.0362 7.0159 2.3309 1.4458 4.8525 0.5233 3.5178 9.7281 27.6456 148.8114 8.0382 5.1807 3.4993 1.3863 15.1862 2.0841 1.9641 13.7685 3.6756 114.7905 79.3182 9.8821 7.2534 4.5932 13.2852 9.5792 5.9157 23.7678 5.0806 6.7352 0.0705 37.5936 8.6089 26.2470 31.2497 15.9025 10.5084 103.8450 29.9356 45.2703 25.6651 47.4307 24.5784 176.7930 29.4928 17.6093 33.1314 23.8850 30.0625 1.8544 58.2152 3.4429 11.3093 6.5416 18.7816 5.3615 5.5311 104.5846 39.9599 119.5678 134.5876 123.2103 4.9298 0.2128 61.0513 6.6003 9.4850 7.0947 21.0925 16.6903 68.8326 3.8877 47.0445 9.6941 8.0263 9.7839 86.5006 20.9551 17.0094 38.7285 10.7122 111.3128 7.2291 41.4875 1.7752 25.2811 17.7876 52.5153 29.3993 92.0633 47.8642 35.6311 45.9408 11.5250 37.6933 22.5123 23.4901 11.1259 24.9355 24.1791 6.9345 1.8985 18.5149 14.4701 12.9541 8 8 8 8 8 7 7 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 0.07 0.00 -0.14 0.02 -0.01 0.13 0.22 0.10 0.14 -0.08 0.04 0.09 -0.05 0.05 0.08 -0.01 -0.06 -0.12 0.01 -0.06 -0.12 -0.01 -0.06 -0.13 -0.06 -0.07 -0.02 0.01 -0.02 0.05 0.11 0.03 -0.02 0.18 0.07 0.01 -0.03 -0.04 -0.08 0.00 -0.07 -0.14 -0.01 -0.04 -0.08 -0.05 -0.02 -0.03 -0.02 -0.01 -0.03 -0.06 0.01 0.02 -0.04 0.01 0.02 -0.10 0.04 0.10 -0.13 0.04 0.13 -0.03 -0.10 -0.19 -0.12 -0.08 -0.01 -0.10 -0.08 -0.02 0.00 -0.02 0.09 0.14 0.05 -0.02 0.13 0.04 0.01 0.25 0.11 -0.06 0.01 -0.09 -0.15 0.07 0.02 0.18 -0.07 -0.02 -0.02 -0.01 0.00 -0.03 0.29 0.12 0.13 -0.05 0.05 0.09 -0.11 0.06 0.16 -0.14 0.00 0.09 -0.17 0.00 0.10 -0.15 0.04 0.16 -0.12 0.07 0.17 -0.01 -0.01 0.00 0.09 -0.08 0.08 -0.11 0.22 -0.09 -0.03 0.03 0.06 0.04 0.00 -0.13 0.00 -0.04 0.06 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