Gaussian 09 GINC-KIMIK2034 CBGUSER 000212500 EM64L-G09RevD.01 18-Nov-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 638.8782100000003 0 1 AuxInfo=1/0/N:16,22,23,11,15,9,20,21,18,19,10,14,12,13,17,2,3,1,8,7,5,6,4/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,20.1,22.1/rA:41IIIOOO1O1NCCCC3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4s9;s9;s8;s4;s1s12s13;s8;s11;s5s6s10;s2s12;s3s13;s18s19;s7s8;s15;s21;s9;s9;s10;s11;s11;s15;s15;s16;s16;s16;s20;s22;s22;s22;s23;s23;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29331.inp" -scrdir="/scratch/" chk=000212500.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 000212500 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 41 127 127 127 16 16 16 16 14 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 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 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 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 5 5 5 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 4 5 5 6 7 8 8 8 9 9 9 9 10 10 11 11 11 12 12 13 13 15 15 15 16 16 16 18 19 20 21 22 22 22 23 23 23 14 18 19 10 13 17 41 17 21 12 15 21 10 11 24 25 17 26 16 27 28 14 18 14 19 22 29 30 31 32 33 20 20 34 23 35 36 37 38 39 40 2.0988 2.1019 2.0944 1.4554 1.3636 1.3775 0.9956 1.2035 1.2155 1.436 1.4994 1.4198 1.5333 1.5342 1.1102 1.112 1.5256 1.1186 1.5249 1.1134 1.1076 1.421 1.4027 1.3985 1.4207 1.5232 1.1132 1.118 1.0959 1.0969 1.0963 1.4029 1.3805 1.0988 1.4971 1.0968 1.0994 1.0959 1.099 1.1022 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 17 12 12 15 10 10 10 11 11 24 4 4 4 9 9 17 9 9 9 16 16 27 8 8 14 4 4 14 1 1 12 8 8 8 22 22 29 11 11 11 31 31 32 5 5 6 2 2 12 3 3 13 18 18 19 7 7 8 15 15 15 35 35 36 21 21 21 38 38 39 4 5 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 13 41 15 21 21 11 24 25 24 25 25 9 17 26 17 26 26 16 27 28 27 28 28 14 18 18 14 19 19 12 13 13 22 29 30 29 30 30 31 32 33 32 33 33 6 10 10 12 20 20 13 20 20 19 34 34 8 23 23 35 36 37 36 37 37 38 39 40 39 40 40 125.0108 112.5644 116.5874 123.4327 119.9393 113.5588 108.4338 108.3221 110.4078 109.2932 106.569 102.2976 110.9084 108.9913 111.6638 111.435 111.1937 111.3696 109.1938 110.448 110.0741 109.8079 105.7962 119.4281 120.9041 119.6672 131.7161 108.5313 119.7315 117.7665 122.9214 119.101 112.0098 108.9324 107.1663 110.7397 110.2424 107.5858 111.9255 110.9009 111.7505 107.2696 107.5655 107.1823 120.4298 108.2015 131.3535 124.3219 114.8899 120.7866 118.2935 120.7641 120.9405 119.3831 120.287 120.3268 118.7449 124.4522 116.7425 112.3074 111.422 110.7985 107.0357 107.6463 107.3915 112.6733 112.077 109.8856 107.9213 107.2411 106.755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 10 10 41 41 15 15 21 21 12 12 12 21 21 21 12 12 15 15 11 11 11 24 24 24 25 25 25 10 10 10 24 24 24 25 25 25 4 4 9 9 26 26 9 9 9 27 27 27 28 28 28 8 8 18 18 8 8 14 14 4 4 19 19 4 4 14 14 8 8 8 29 29 29 30 30 30 2 2 12 12 3 3 13 13 7 7 7 8 8 8 4 4 4 4 4 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 10 10 10 13 13 17 17 12 12 12 12 15 15 15 15 15 15 21 21 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 14 14 14 14 18 18 18 18 14 14 14 14 19 19 19 19 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 9 17 26 14 19 6 10 14 18 14 18 22 29 30 22 29 30 7 23 7 23 4 17 26 4 17 26 4 17 26 16 27 28 16 27 28 16 27 28 5 6 5 6 5 6 31 32 33 31 32 33 31 32 33 1 13 1 13 2 20 2 20 1 12 1 12 3 20 3 20 35 36 37 35 36 37 35 36 37 19 34 19 34 18 34 18 34 38 39 40 38 39 40 -177.7711 -58.5788 64.1568 -11.9516 169.7687 1.194 179.9287 77.5591 -102.1476 -104.7641 75.5293 80.9114 -41.9397 -158.0605 -96.8513 140.2975 24.1768 -175.8263 6.8737 1.7763 -175.5237 66.8549 -51.8048 -176.824 -170.0304 71.3099 -53.7093 -54.7518 -173.4115 61.5693 -176.295 -54.527 61.4122 61.6799 -176.5521 -60.6129 -55.2315 66.5365 -177.5243 173.8967 -7.5567 -72.7075 105.8391 52.4458 -129.0076 -59.8551 -179.6086 60.8655 178.8891 59.1357 -60.3902 62.8062 -56.9472 -176.4731 12.4593 -172.6639 -167.8303 7.0465 -3.7718 176.7127 176.5222 -2.9932 -10.5712 174.8301 167.5504 -7.0483 2.0506 -178.4403 -176.4707 3.0385 -62.4593 57.616 177.1202 59.362 179.4373 -61.0585 178.3073 -61.6174 57.8868 179.3551 -0.0053 -1.086 179.5536 -179.413 -0.0528 1.09 -179.5498 -125.4442 112.5971 -5.9265 51.6848 -70.2739 171.2026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14706 NPrTT= 72502 LenC2= 13013 LenP2D= 40645. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 269 RedAO= T EigKep= 4.03D-04 NBF= 269 NBsUse= 269 1.00D-06 EigRej= -1.00D+00 NBFU= 269 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00117 0.00258 0.00332 0.00356 0.00382 0.00439 0.00876 0.01033 0.01620 0.01781 0.01852 0.01960 0.01991 0.01996 0.02049 0.02103 0.02161 0.02207 0.03280 0.03464 0.03598 0.03647 0.03732 0.04418 0.04721 0.04838 0.04866 0.05269 0.05508 0.05527 0.05535 0.05574 0.05816 0.06391 0.07111 0.07459 0.08168 0.08199 0.08343 0.08735 0.09786 0.12095 0.12489 0.12891 0.14055 0.14102 0.14439 0.15249 0.15619 0.15917 0.15978 0.16000 0.16005 0.16010 0.16031 0.16036 0.16102 0.16133 0.19561 0.20432 0.21469 0.21843 0.21965 0.23458 0.23648 0.23801 0.24694 0.24909 0.24984 0.25062 0.25220 0.25587 0.25659 0.26949 0.28420 0.28638 0.29243 0.29852 0.29934 0.30188 0.31213 0.31918 0.32076 0.32301 0.32347 0.32454 0.32555 0.32588 0.32753 0.32865 0.33450 0.33540 0.33757 0.33788 0.33851 0.33924 0.34049 0.34107 0.34141 0.34270 0.35757 0.38385 0.39887 0.40610 0.42154 0.42701 0.44272 0.45044 0.47858 0.48366 0.48810 0.49955 0.55171 0.69566 0.89316 1.01383 RFO step: Lambda=-1.46772332D-08. 1 2 0.00035560 0.00000007 0.00000005 0.00000003 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 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 4.07096 4.05727 4.03308 2.80038 2.64919 2.64905 1.88151 2.35313 2.39197 2.70562 2.82757 2.66570 2.91293 2.91806 2.09036 2.09131 2.89568 2.09498 2.91631 2.08786 2.09524 2.70534 2.68867 2.68604 2.68759 2.91129 2.08767 2.08612 2.09104 2.08792 2.09072 2.66736 2.65734 2.06239 2.87902 2.08556 2.08320 2.09032 2.08527 2.08858 2.07909 2.11057 1.90945 2.07136 2.15095 2.05861 2.00189 1.87343 1.86727 1.92094 1.91819 1.87736 1.85651 1.94249 1.91718 1.98300 1.89910 1.86530 1.94761 1.90768 1.91281 1.92230 1.90979 1.86165 2.10207 2.13527 2.04583 2.16599 2.05270 2.05691 2.04702 2.09644 2.13446 1.99098 1.87702 1.85949 1.93038 1.90962 1.89283 1.94191 1.93967 1.93825 1.88144 1.88028 1.87957 2.14310 1.90805 2.23135 2.12047 2.04525 2.11740 2.09810 2.07359 2.11137 2.09435 2.09644 2.09216 2.09709 2.13745 2.04848 1.95556 1.92576 1.90565 1.89898 1.88776 1.88860 1.96363 1.93159 1.88033 1.88561 1.91203 1.88943 3.09918 -1.01560 1.04665 -1.12965 2.14707 0.00036 -3.10418 1.31667 -1.81902 -1.75110 1.39639 1.69194 -0.45581 -2.48240 -1.51953 2.61590 0.58931 -3.12964 0.03054 0.08526 -3.03774 1.12391 -1.01922 -3.09480 -3.01904 1.12102 -0.95457 -1.00824 3.13182 1.05624 -3.12703 -0.99652 1.03793 1.04178 -3.11091 -1.07646 -1.02275 1.10775 -3.14098 -3.08488 0.09615 -0.98979 2.19124 1.10505 -1.99711 -1.04195 -3.13876 1.05243 3.11917 1.02237 -1.06963 1.07803 -1.01878 -3.11077 0.18617 -3.06546 -2.96102 0.07054 0.00274 -3.12637 -3.13314 0.02093 -0.09818 -3.12670 2.90799 -0.12053 -0.02855 3.09576 -3.04364 0.08067 -1.13501 0.98377 3.05731 0.98347 3.10224 -1.10740 3.06749 -1.09692 0.97662 3.09481 -0.02308 -0.05875 3.10655 3.13079 -0.03445 0.00624 3.12419 -2.39234 1.77953 -0.28305 0.73020 -1.38111 2.83949 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00004 -0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00004 0.00000 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 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0.00000 0.00004 0.00003 -0.00007 0.00002 0.00001 -0.00001 0.00003 -0.00001 -0.00004 0.00003 -0.00004 0.00002 0.00001 0.00002 -0.00004 0.00012 0.00011 0.00010 0.00009 -0.00009 0.00005 -0.00013 0.00003 -0.00008 -0.00045 -0.00056 -0.00050 -0.00048 -0.00042 -0.00004 -0.00002 0.00004 0.00035 0.00035 -0.00013 -0.00013 -0.00012 -0.00012 -0.00012 -0.00008 -0.00008 -0.00008 -0.00010 -0.00011 -0.00010 -0.00010 -0.00007 -0.00008 -0.00013 -0.00010 -0.00011 -0.00011 -0.00008 -0.00009 -0.00007 -0.00026 -0.00006 -0.00025 -0.00006 -0.00025 -0.00013 -0.00013 -0.00013 -0.00016 -0.00016 -0.00016 -0.00014 -0.00014 -0.00014 -0.00008 -0.00010 0.00002 0.00000 0.00020 0.00005 0.00009 -0.00006 -0.00013 -0.00011 0.00005 0.00007 0.00001 0.00007 -0.00015 -0.00009 -0.00004 0.00002 -0.00003 -0.00006 0.00000 -0.00005 -0.00013 -0.00007 -0.00012 -0.00010 -0.00006 0.00004 0.00008 0.00010 0.00006 0.00003 0.00000 -0.00091 -0.00093 -0.00086 -0.00092 -0.00093 -0.00086 -0.00002 -0.00002 -0.00003 -0.00007 0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00000 0.00001 0.00006 0.00000 -0.00003 0.00002 -0.00004 -0.00001 0.00000 0.00005 -0.00001 -0.00006 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00000 -0.00009 0.00007 0.00004 0.00003 -0.00002 -0.00001 0.00003 -0.00008 0.00009 -0.00001 0.00003 -0.00006 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00004 0.00000 0.00002 0.00000 -0.00001 0.00003 0.00001 -0.00004 0.00002 -0.00002 0.00000 0.00002 0.00005 -0.00008 0.00002 -0.00002 0.00000 0.00006 0.00000 -0.00007 -0.00007 0.00008 0.00000 0.00001 0.00000 -0.00002 0.00030 0.00026 0.00028 0.00002 -0.00015 0.00003 -0.00016 0.00004 -0.00005 -0.00053 -0.00062 0.00006 0.00011 0.00017 0.00059 0.00064 0.00071 0.00036 0.00049 -0.00020 -0.00007 -0.00004 -0.00007 -0.00004 0.00003 0.00000 0.00003 0.00000 -0.00003 0.00000 -0.00008 -0.00005 -0.00007 -0.00014 -0.00011 -0.00012 -0.00011 -0.00008 -0.00010 -0.00032 -0.00052 -0.00032 -0.00052 -0.00034 -0.00053 -0.00019 -0.00019 -0.00020 -0.00022 -0.00022 -0.00022 -0.00019 -0.00019 -0.00019 -0.00014 -0.00014 -0.00005 -0.00005 0.00029 0.00008 0.00021 -0.00001 -0.00009 -0.00009 0.00009 0.00009 0.00000 0.00009 -0.00015 -0.00006 -0.00041 -0.00033 -0.00043 -0.00050 -0.00042 -0.00051 -0.00056 -0.00049 -0.00058 -0.00018 -0.00013 0.00003 0.00007 0.00009 0.00005 0.00001 -0.00003 0.00001 -0.00001 -0.00003 -0.00012 -0.00014 -0.00016 4.07094 4.05726 4.03305 2.80031 2.64920 2.64902 1.88150 2.35314 2.39197 2.70561 2.82760 2.66568 2.91296 2.91806 2.09036 2.09131 2.89566 2.09499 2.91632 2.08787 2.09523 2.70536 2.68866 2.68603 2.68757 2.91129 2.08766 2.08612 2.09104 2.08793 2.09072 2.66738 2.65735 2.06239 2.87901 2.08556 2.08319 2.09033 2.08528 2.08857 2.07910 2.11058 1.90948 2.07138 2.15095 2.05862 2.00195 1.87343 1.86723 1.92096 1.91815 1.87734 1.85652 1.94254 1.91717 1.98295 1.89912 1.86530 1.94761 1.90769 1.91283 1.92231 1.90977 1.86163 2.10205 2.13529 2.04583 2.16590 2.05277 2.05695 2.04705 2.09642 2.13445 1.99101 1.87695 1.85958 1.93037 1.90965 1.89277 1.94191 1.93968 1.93826 1.88143 1.88027 1.87957 2.14314 1.90801 2.23135 2.12048 2.04525 2.11739 2.09812 2.07360 2.11133 2.09437 2.09642 2.09215 2.09712 2.13750 2.04840 1.95557 1.92574 1.90565 1.89904 1.88777 1.88854 1.96355 1.93168 1.88033 1.88562 1.91203 1.88941 3.09947 -1.01534 1.04693 -1.12962 2.14692 0.00039 -3.10434 1.31671 -1.81908 -1.75163 1.39577 1.69200 -0.45570 -2.48223 -1.51894 2.61654 0.59002 -3.12928 0.03103 0.08506 -3.03781 1.12387 -1.01928 -3.09484 -3.01902 1.12102 -0.95454 -1.00825 3.13179 1.05623 -3.12711 -0.99658 1.03786 1.04164 -3.11102 -1.07658 -1.02286 1.10767 -3.14108 -3.08521 0.09563 -0.99011 2.19072 1.10471 -1.99764 -1.04215 -3.13895 1.05223 3.11896 1.02215 -1.06985 1.07784 -1.01896 -3.11096 0.18604 -3.06560 -2.96107 0.07048 0.00303 -3.12629 -3.13294 0.02093 -0.09827 -3.12679 2.90807 -0.12045 -0.02855 3.09585 -3.04379 0.08061 -1.13542 0.98343 3.05688 0.98297 3.10182 -1.10792 3.06693 -1.09741 0.97604 3.09464 -0.02321 -0.05872 3.10662 3.13088 -0.03440 0.00625 3.12415 -2.39232 1.77952 -0.28308 0.73009 -1.38125 2.83933 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.001404 0.000356 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.684017e-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 2 3 4 4 5 5 6 7 8 8 8 9 9 9 9 10 10 11 11 11 12 12 13 13 15 15 15 16 16 16 18 19 20 21 22 22 22 23 23 23 14 18 19 10 13 17 41 17 21 12 15 21 10 11 24 25 17 26 16 27 28 14 18 14 19 22 29 30 31 32 33 20 20 34 23 35 36 37 38 39 40 2.1543 2.147 2.1342 1.4819 1.4019 1.4018 0.9957 1.2452 1.2658 1.4318 1.4963 1.4106 1.5415 1.5442 1.1062 1.1067 1.5323 1.1086 1.5432 1.1049 1.1088 1.4316 1.4228 1.4214 1.4222 1.5406 1.1047 1.1039 1.1065 1.1049 1.1064 1.4115 1.4062 1.0914 1.5235 1.1036 1.1024 1.1061 1.1035 1.1052 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 17 12 12 15 10 10 10 11 11 24 4 4 4 9 9 17 9 9 9 16 16 27 8 8 14 4 4 14 1 1 12 8 8 8 22 22 29 11 11 11 31 31 32 5 5 6 2 2 12 3 3 13 18 18 19 7 7 8 15 15 15 35 35 36 21 21 21 38 38 39 4 5 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 13 41 15 21 21 11 24 25 24 25 25 9 17 26 17 26 26 16 27 28 27 28 28 14 18 18 14 19 19 12 13 13 22 29 30 29 30 30 31 32 33 32 33 33 6 10 10 12 20 20 13 20 20 19 34 34 8 23 23 35 36 37 36 37 37 38 39 40 39 40 40 120.9269 109.4036 118.6802 123.2406 117.9495 114.6998 107.3397 106.9865 110.0617 109.9044 107.5645 106.3703 111.2965 109.8463 113.6178 108.8106 106.8738 111.5897 109.3019 109.5961 110.1398 109.4231 106.6649 120.44 122.3419 117.2173 124.1022 117.6113 117.8522 117.2858 120.117 122.2958 114.0746 107.5455 106.5412 110.6027 109.4134 108.4512 111.2634 111.1351 111.0538 107.7985 107.732 107.6915 122.7904 109.3233 127.8467 121.4937 117.1845 121.3182 120.2121 118.8079 120.9727 119.9973 120.117 119.8717 120.1546 122.467 117.3693 112.0452 110.3379 109.1854 108.8034 108.1607 108.2091 112.5077 110.6722 107.7348 108.0376 109.5515 108.2562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 10 10 41 41 15 15 21 21 12 12 12 21 21 21 12 12 15 15 11 11 11 24 24 24 25 25 25 10 10 10 24 24 24 25 25 25 4 4 9 9 26 26 9 9 9 27 27 27 28 28 28 8 8 18 18 8 8 14 14 4 4 19 19 4 4 14 14 8 8 8 29 29 29 30 30 30 2 2 12 12 3 3 13 13 7 7 7 8 8 4 4 4 4 4 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 10 10 10 13 13 17 17 12 12 12 12 15 15 15 15 15 15 21 21 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 14 14 14 14 18 18 18 18 14 14 14 14 19 19 19 19 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 9 17 26 14 19 6 10 14 18 14 18 22 29 30 22 29 30 7 23 7 23 4 17 26 4 17 26 4 17 26 16 27 28 16 27 28 16 27 28 5 6 5 6 5 6 31 32 33 31 32 33 31 32 33 1 13 1 13 2 20 2 20 1 12 1 12 3 20 3 20 35 36 37 35 36 37 35 36 37 19 34 19 34 18 34 18 34 38 39 40 38 39 177.5698 -58.1893 59.9688 -64.724 123.0183 0.0209 -177.8566 75.4399 -104.2224 -100.3307 80.007 96.9412 -26.1161 -142.2309 -87.0629 149.8798 33.765 -179.3151 1.7499 4.8853 -174.0497 64.3952 -58.3969 -177.319 -172.9785 64.2295 -54.6926 -57.768 179.44 60.5179 -179.1655 -57.0966 59.4688 59.6893 -178.2418 -61.6763 -58.5993 63.4696 -179.965 -176.7508 5.5089 -56.7108 125.5489 63.3144 -114.4259 -59.6995 -179.8377 60.2998 178.7155 58.5774 -61.2851 61.7665 -58.3716 -178.2341 10.667 -175.6378 -169.6538 4.0414 0.1569 -179.1279 -179.5157 1.1995 -5.6251 -179.1466 166.6154 -6.9061 -1.6359 177.374 -174.3878 4.6221 -65.0311 56.3658 175.1709 56.3486 177.7454 -63.4495 175.7542 -62.8489 55.9562 177.3196 -1.3224 -3.366 177.992 179.3809 -1.9737 0.3574 179.0028 -137.0708 101.9595 -16.2176 41.8377 -79.132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 638.8782100000003 AuxInfo=1/0/N:16,22,23,11,15,9,20,21,18,19,10,14,12,13,17,2,3,1,8,7,5,6,4/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,20.1,22.1/rA:41IIIOOO1O1NCCCC3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4s9;s9;s8;s4;s1s12s13;s8;s11;s5s6s10;s2s12;s3s13;s18s19;s7s8;s15;s21;s9;s9;s10;s11;s11;s15;s15;s16;s16;s16;s20;s22;s22;s22;s23;s23;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.103172 0.000000 6.079116 5.964467 0.000000 3.534542 6.227396 2.900248 0.000000 3.652492 8.605208 6.324724 3.636762 0.000000 3.673769 6.929144 5.027372 2.880282 2.241699 0.000000 4.545523 4.378934 8.424462 7.047819 7.886955 7.080858 0.000000 3.180217 3.364675 6.326408 4.972214 6.164784 5.029706 2.270097 0.000000 4.736973 8.545044 4.349111 2.328080 2.999110 3.447208 8.946138 6.983622 0.000000 3.256105 7.339723 4.235652 1.455416 2.353281 2.490403 7.436949 5.497887 1.533326 0.000000 5.767012 8.787309 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-1781.7741 -911.9489 59.0080 -29.2780 2.0600 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 638.8782100000003 AuxInfo=1/0/N:16,22,23,11,15,9,20,21,18,19,10,14,12,13,17,2,3,1,8,7,5,6,4/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,20.1,22.1/rA:41IIIOOO1O1NCCCC3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4s9;s9;s8;s4;s1s12s13;s8;s11;s5s6s10;s2s12;s3s13;s18s19;s7s8;s15;s21;s9;s9;s10;s11;s11;s15;s15;s16;s16;s16;s20;s22;s22;s22;s23;s23;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.183102 0.000000 6.169405 6.070429 0.000000 3.365648 6.386660 3.203278 0.000000 5.239277 8.429387 5.531917 3.704931 0.000000 5.082277 6.551665 3.615569 2.864465 2.325161 0.000000 4.533523 4.531049 8.528823 7.000351 8.942948 8.060875 0.000000 3.229944 3.368109 6.419878 4.978625 6.859958 5.773343 2.320764 0.000000 4.525984 8.713277 4.846870 2.420687 2.919831 3.614859 8.842632 6.949374 0.000000 3.535384 7.310778 4.242877 1.481895 2.394723 2.498006 7.580950 5.564366 1.541458 0.000000 5.823235 9.195914 4.326112 3.008058 3.549405 3.825643 9.928235 7.925435 1.544169 2.598040 0.000000 3.085119 3.134585 4.988177 3.802053 6.025012 4.656747 3.642689 1.431755 5.975858 4.581810 6.776397 0.000000 3.119943 4.988400 3.103593 1.401891 4.364465 2.972796 5.926582 3.798757 3.760371 2.509322 4.333617 2.498856 0.000000 2.154258 4.457398 4.425071 2.494008 4.948296 3.848435 4.568869 2.485222 4.578517 3.238474 5.461403 1.431606 1.421392 0.000000 3.612899 4.168740 7.258362 5.604468 6.652116 5.855019 2.759059 1.496286 7.266555 5.828650 8.358102 2.518944 4.552471 3.270859 0.000000 6.922797 10.661297 5.591379 4.389799 4.693218 5.319593 11.186804 9.290737 2.553386 3.954163 1.543247 8.185931 5.760559 6.831193 9.736456 0.000000 4.537597 7.259530 4.223434 2.488672 1.401819 1.245223 8.098544 5.916594 2.572301 1.532328 3.117434 4.906697 3.047314 3.823349 5.954343 4.546308 0.000000 4.410983 2.147017 4.407378 4.243502 6.546146 4.746111 4.481003 2.500758 6.579281 5.206789 7.098469 1.422785 2.843821 2.436596 3.523844 8.552711 5.307410 0.000000 4.431833 4.399895 2.134212 2.415803 5.143320 3.216343 6.427997 4.286523 4.725240 3.594085 4.897293 2.854994 1.422210 2.435552 5.162167 6.337080 3.749092 2.440174 0.000000 4.948799 3.061218 3.069952 3.715466 6.187694 4.143428 5.824090 3.791407 6.064838 4.822385 6.296854 2.470712 2.461406 2.812163 4.753488 7.742988 4.842250 1.411504 1.406202 0.000000 3.806141 3.740541 7.288007 5.889570 8.109066 7.062240 1.265778 1.410628 7.872880 6.604737 8.862704 2.500797 4.764800 3.467615 2.491442 10.145546 7.146960 3.338077 5.205149 4.627496 0.000000 5.129084 3.872970 7.928777 6.747017 7.504092 6.513247 3.356361 2.548129 8.476168 6.975882 9.461211 3.448167 5.587195 4.465611 1.540589 10.903980 6.835359 3.958779 5.902449 5.216684 3.333579 0.000000 4.183971 3.905538 6.913428 5.805213 8.609535 7.415059 2.448203 2.507380 7.908687 6.788573 8.750657 2.900281 4.733370 3.685829 3.878670 9.955609 7.507658 3.421581 5.009595 4.453180 1.523512 4.717205 0.000000 4.951932 9.455564 5.811328 3.369746 2.608599 4.007388 9.351663 7.505447 1.106171 2.148507 2.186309 6.652827 4.610404 5.271025 7.627544 2.800216 2.823552 7.350714 5.635835 6.929590 8.473266 8.823766 8.653438 0.000000 4.224640 8.872169 5.235523 2.597316 3.911276 4.495278 8.625158 6.919890 1.106676 2.144194 2.184670 6.023436 3.926066 4.595785 7.359679 2.789272 3.493845 6.728880 4.988102 6.299521 7.675362 8.683082 7.585764 1.785275 0.000000 2.757029 7.307684 5.147150 2.130851 2.643468 3.132039 6.970135 5.104008 2.169595 1.108614 3.533178 4.367819 2.815736 3.032893 5.212108 4.721987 2.136173 5.258905 4.115056 5.170882 6.114516 6.458002 6.458743 2.429401 2.463028 0.000000 5.768486 8.614720 3.449301 2.652326 4.209170 3.872065 9.617264 7.615506 2.175551 2.825299 1.104850 6.375321 3.881824 5.134116 8.224100 2.185509 3.429817 6.549351 4.234337 5.631989 8.483320 9.303379 8.218746 3.093797 2.535197 3.838596 0.000000 6.334221 9.238621 4.292289 3.430109 3.065978 3.328890 10.291980 8.172367 2.182253 2.849633 1.108753 6.994882 4.593950 5.766596 8.487884 2.179209 2.777192 7.210109 5.003663 6.352200 9.229700 9.460593 9.228466 2.531808 3.099125 3.834736 1.775563 0.000000 3.231807 4.677569 6.801451 4.959870 5.598056 4.962293 3.761764 2.110920 6.427164 4.974478 7.539952 2.577562 4.050938 2.907679 1.104746 8.921485 4.992096 3.635608 4.797394 4.636334 3.336984 2.188988 4.562077 6.708704 6.622273 4.336672 7.505528 7.606162 0.000000 3.636151 5.048175 8.132522 6.190695 7.194822 6.672857 2.408027 2.097157 7.676011 6.332601 8.888794 3.322303 5.266305 3.899225 1.103926 10.185816 6.609960 4.460172 6.028993 5.703326 2.567019 2.173161 4.029403 7.965069 7.660142 5.572027 8.811833 9.099212 1.791951 0.000000 7.253344 11.319015 6.467479 5.013412 4.551567 5.635485 11.640687 9.761280 2.818639 4.271393 2.201047 8.737458 6.387962 7.357496 10.060012 1.106533 4.737624 9.201519 7.077605 8.474758 10.663831 11.228524 10.597483 2.611832 3.149772 4.893723 3.111840 2.547090 9.178355 10.456875 0.000000 7.852577 11.130305 5.652012 5.067597 5.390224 5.788785 11.991923 10.039191 3.518847 4.785058 2.198178 8.854237 6.372781 7.557243 10.539002 1.104881 5.195938 9.071811 6.740616 8.128881 10.902773 11.643879 10.641851 3.813940 3.806543 5.656383 2.532843 2.522477 9.735910 11.054558 1.786783 0.000000 6.772430 10.819038 5.938017 4.519989 5.399202 5.979029 11.055040 9.306446 2.820135 4.262625 2.198268 8.254854 5.899942 6.878250 9.847155 1.106360 5.155719 8.696752 6.557294 7.950588 10.030184 11.105188 9.733695 3.169947 2.601387 4.906251 2.549604 3.106616 9.104645 10.217065 1.787221 1.785427 0.000000 6.036189 3.094731 3.118488 4.582107 6.931284 4.738629 6.573984 4.672276 6.869486 5.701287 6.908134 3.456141 3.446990 3.903360 5.616638 8.327279 5.588462 2.174709 2.167309 1.091371 5.411365 5.866281 5.139759 7.757072 7.149233 6.151884 6.166741 6.885425 5.559908 6.601068 9.107644 8.589831 8.577297 0.000000 5.494480 3.314886 7.331417 6.540230 7.235390 5.992585 4.139870 2.883251 8.353408 6.818233 9.193116 3.355024 5.324431 4.417682 2.206295 10.686179 6.498505 3.509330 5.417468 4.634855 3.856463 1.103629 5.047295 8.746266 8.664995 6.457859 8.991031 9.096988 2.536868 3.105670 11.047254 11.347571 10.968370 5.161112 0.000000 5.696157 3.718935 8.506731 7.458624 8.524329 7.443508 2.888298 2.791438 9.310004 7.827155 10.283068 3.874110 6.232590 5.058895 2.183844 11.717101 7.786459 4.266030 6.457209 5.616410 3.116229 1.102381 4.462154 9.717457 9.436465 7.316032 10.050668 10.339706 3.101846 2.533245 12.094928 12.448586 11.856880 6.181275 1.793746 0.000000 5.636119 4.914516 8.724776 7.383429 7.653333 6.912993 4.064543 3.482043 8.892972 7.412186 9.943416 4.384361 6.331156 5.226400 2.171870 11.364389 7.172245 4.969528 6.743074 6.158759 4.241488 1.106150 5.695420 9.114010 9.148941 6.811299 9.894337 9.888318 2.540101 2.472879 11.591955 12.138441 11.607184 6.816782 1.789569 1.789105 0.000000 3.549748 4.315654 6.160008 4.907535 7.944851 6.805697 3.266006 2.727032 6.980724 5.961992 7.787961 2.668960 3.963554 3.057859 4.151893 8.942363 6.812834 3.284995 4.345445 4.058699 2.196787 5.205853 1.103478 7.772701 6.601703 5.698249 7.234759 8.330401 4.595277 4.364420 9.611574 9.623345 8.681208 4.836127 5.455416 5.158456 6.166741 0.000000 5.035035 3.203072 6.733977 6.155187 9.029918 7.585269 3.064635 2.952101 8.409942 7.251821 9.103721 3.119464 4.972545 4.109932 4.348075 10.355411 7.844485 3.155411 4.931322 4.127525 2.175194 4.903143 1.105228 9.218252 8.160654 7.055851 8.480058 9.518465 5.055983 4.687080 11.061418 10.955067 10.183441 4.610164 5.044242 4.555105 5.958853 1.787307 0.000000 4.753094 4.823093 7.880920 6.662149 9.498712 8.427828 2.555699 3.385242 8.649656 7.619489 9.539875 3.953776 5.694246 4.630654 4.600765 10.662577 8.440921 4.518652 6.036413 5.524643 2.133709 5.426981 1.100209 9.372516 8.221121 7.223111 9.016948 10.090881 5.355426 4.520336 11.296346 11.374704 10.350849 6.178429 5.890788 5.039290 6.333280 1.800194 1.787132 0.000000 5.995326 8.587721 5.836542 4.446984 0.995652 2.409376 9.394010 7.267406 3.847460 3.271517 4.260226 6.444431 4.937421 5.519021 6.948560 5.384694 1.970735 6.841443 5.533212 6.463402 8.584131 7.620162 9.162541 3.535049 4.873956 3.539536 4.879131 3.573016 5.879494 7.557529 5.209291 5.957241 6.189453 7.113865 7.255988 8.673155 7.698697 8.567308 9.514058 10.094911 0.000000 0.1389253 0.0836829 0.0597141 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 265 265 265 265 265 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14706 NPrTT= 72502 LenC2= 12864 LenP2D= 39973. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 269 RedAO= T EigKep= 3.89D-04 NBF= 269 NBsUse= 269 1.00D-06 EigRej= -1.00D+00 NBFU= 269 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 262 263 264 265 265 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -970.615083831708 -970.072318344454 0.542765487254 -970.665634798039 -0.593316453585 -970.914460977879 -0.248826179839 -971.040628749558 -0.126167771679 -971.080548688345 -0.039919938787 -971.086886430105 -0.006337741760 -971.087952213938 -0.001065783833 -971.088019638210 -0.000067424272 -971.088032504852 -0.000012866642 -971.088035078305 -0.000002573454 -971.088035529575 -0.000000451269 -971.088035580562 -0.000000050987 -971.088035585150 -0.000000004588 -971.088035585788 -0.000000000638 -971.088035585923 -0.000000000135 -971.088035585980 -0.000000000058 -971.088035585993 -0.000000000012 -971.088035586 18 9.436461625778e+02 -6.055577454978e+03 2.239058707946e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=669488078. IVT= 238943 IEndB= 238943 NGot= 939524096 MDV= 279877384 LenX= 279877384 LenY= 279804582 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= 36315 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.76690376e+00 -2.66006488e-01 7.40798704e-02 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 53 53 53 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008726812 -0.018419791 0.005187678 0.014851751 0.004203232 -0.003160819 -0.007767308 0.014850290 0.000268636 -0.010013484 -0.015052606 0.004349823 -0.014447377 -0.022789595 0.009476886 0.034003427 0.037703392 -0.049675106 0.058196886 -0.042865369 -0.009353887 -0.007952296 0.002652983 -0.000058396 -0.010284659 -0.007787725 0.004958241 -0.004208492 0.002602145 0.011567110 0.006920605 0.005027342 -0.004492465 0.017646927 -0.012834646 0.001623319 -0.002921649 0.017196221 -0.001358568 0.000932727 0.007137413 -0.002450727 0.001179115 -0.009895027 0.006993636 -0.003849469 0.002899271 -0.003187230 -0.024303040 -0.027344800 0.038306035 -0.003427971 0.005938918 -0.001728326 0.004598826 -0.003509786 -0.000777770 0.005109453 0.016512238 0.000641895 -0.050050739 0.028228841 -0.005462687 0.005691297 0.004173583 -0.004108135 0.001167609 0.007085186 0.018055543 0.001206320 0.001279963 -0.001271895 0.003046231 -0.001995222 -0.002480021 -0.007303950 0.002368858 -0.010683097 -0.003399923 -0.003936869 0.001300272 -0.000778145 -0.001351186 0.000028860 0.003452547 0.002369769 0.002709218 -0.004411679 0.008071441 0.000851976 -0.003624520 -0.005943688 0.001052055 -0.002128156 0.002997103 -0.004193038 0.000427152 0.003410780 0.005734887 -0.001099205 -0.004731501 0.000279962 -0.004078203 0.003289687 -0.000846832 0.002491350 -0.000957418 0.001912470 -0.000668822 -0.004291756 -0.005321857 -0.004632633 -0.000127567 -0.001124414 -0.000951869 0.001414808 -0.000953676 0.001371019 -0.001904007 -0.003146134 0.001283537 0.004325095 0.000536578 0.058196886 0.013261296 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -971.114376580463 -971.114392666168 -0.000016085705 -971.114392061628 0.000000604540 -971.114392792240 -0.000000730612 -971.114392796090 -0.000000003849 -971.114392801482 -0.000000005393 -971.114392802011 -0.000000000528 -971.114392802080 -0.000000000070 -971.114392802059 0.000000000021 -971.114392802 9 9.426387281144e+02 -5.979918144254e+03 2.201917611873e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=669488078. IVT= 238943 IEndB= 238943 NGot= 939524096 MDV= 279877384 LenX= 279877384 LenY= 279804582 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= 36315 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.831415 -18.813715 -18.790133 -18.734403 -14.042280 -10.058032 -10.006714 -10.003640 -9.996023 -9.989103 -9.985444 -9.980098 -9.977841 -9.946480 -9.935156 -9.915489 -9.898326 -9.897316 -9.887973 -9.883209 -1.039734 -0.992382 -0.959210 -0.949816 -0.875049 -0.815070 -0.757570 -0.733976 -0.722427 -0.696621 -0.690238 -0.665778 -0.658364 -0.647503 -0.641210 -0.619173 -0.584869 -0.574295 -0.571943 -0.555652 -0.538600 -0.519183 -0.491768 -0.473844 -0.462035 -0.453729 -0.439417 -0.431115 -0.424419 -0.420787 -0.409765 -0.400040 -0.397269 -0.391517 -0.387518 -0.379336 -0.371882 -0.366645 -0.354254 -0.352405 -0.347462 -0.344232 -0.341220 -0.338208 -0.335544 -0.323887 -0.313342 -0.309965 -0.305456 -0.302036 -0.297881 -0.297068 -0.292322 -0.286441 -0.268417 -0.256862 -0.251313 -0.250412 -0.246638 -0.237901 -0.230492 -0.223169 -0.213474 -0.201678 -0.112771 -0.081706 -0.075394 -0.072154 -0.068749 -0.065431 -0.026488 0.007004 0.021895 0.023179 0.027370 0.031616 0.037189 0.038962 0.042194 0.047349 0.052145 0.054210 0.061597 0.092407 0.099343 0.107040 0.110083 0.123171 0.128412 0.131377 0.133392 0.136718 0.141965 0.143940 0.148922 0.154063 0.158395 0.160824 0.165551 0.170520 0.175405 0.176407 0.179175 0.184636 0.187135 0.189723 0.200010 0.204755 0.208375 0.212268 0.219951 0.224829 0.234203 0.241526 0.249590 0.253468 0.259098 0.268241 0.273973 0.275608 0.281442 0.284628 0.291330 0.302507 0.303638 0.310578 0.316369 0.318977 0.330672 0.340096 0.343775 0.351236 0.355650 0.357428 0.365957 0.383284 0.385740 0.390438 0.391707 0.394411 0.401481 0.408702 0.418586 0.422248 0.427050 0.428142 0.439112 0.442776 0.453122 0.463799 0.468264 0.471256 0.474471 0.486172 0.500493 0.504584 0.508316 0.527098 0.553046 0.555874 0.561028 0.595817 0.601858 0.611230 0.614022 0.620755 0.641319 0.671921 0.687093 0.697229 0.709116 0.729174 0.753342 0.773611 0.784660 0.799594 0.806006 0.811652 0.835562 0.840163 0.846093 0.870995 0.879193 0.885531 0.888408 0.906387 0.916309 0.923737 0.947930 0.964309 0.970846 0.983346 1.003375 1.009899 1.016611 1.031156 1.039419 1.052704 1.062563 1.072589 1.078485 1.093454 1.096994 1.103589 1.107633 1.118166 1.123421 1.137597 1.156866 1.172477 1.180407 1.216788 1.247701 1.268690 1.277703 1.289821 1.313963 1.342955 1.363771 1.372320 1.426859 1.525848 1.602650 1.682737 1.692860 1.796574 12.918554 13.928318 14.323407 22.254707 22.372045 22.426378 22.513950 22.527545 22.534451 22.559009 22.580757 22.623393 22.634261 22.636744 22.651767 22.662174 22.665880 22.772884 31.545572 41.440360 41.520597 41.554223 41.560235 29.116054 29.116032 29.116560 29.117501 22.045584 15.956632 15.956163 15.958812 15.958117 15.956101 15.955982 15.956193 15.956019 15.953836 15.958864 15.956839 15.958344 15.954598 15.957629 15.956890 2.499248 2.519545 2.867739 2.411040 2.001550 1.617456 1.535251 1.378697 1.413042 1.431251 1.433592 1.061558 0.932691 0.979654 1.227116 1.589524 1.587867 1.486822 1.462601 1.490776 1.355006 1.655506 1.534129 1.434709 1.397920 1.346956 1.839866 1.452536 1.623890 1.311609 1.137260 1.108213 1.188912 1.493373 1.066463 1.373829 1.712388 1.197057 1.276980 1.525146 1.133262 1.328930 1.571862 1.370084 1.429739 1.333176 1.228165 1.403729 1.326072 1.345073 2.260396 1.225336 1.045694 1.219655 2.035469 1.103917 1.153425 0.933398 0.791535 0.872825 0.908379 1.403967 1.790348 2.283414 1.270921 1.510386 1.581998 2.114888 1.478124 1.283529 2.098325 1.459604 0.474372 0.702192 0.773683 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.03919 0.96447 1.07570 0.77325 0.97071 0.80515 0.41756 0.71277 0.03832 0.01816 0.02478 1.03771 0.96262 0.76125 1.02280 1.04042 0.38148 0.75267 0.81695 0.01367 0.03269 0.03119 1.03607 0.96319 0.87188 0.89038 1.06080 0.53705 0.56864 0.83744 0.02278 0.02955 0.03096 1.13231 0.85938 0.93990 0.91832 1.03325 1.18907 1.21308 0.23958 0.33168 0.42775 1.13237 0.85937 0.95341 0.89137 1.22512 1.18206 1.03755 0.46596 0.41930 0.24921 1.13255 0.85911 0.97949 0.85774 1.05028 1.07762 1.24374 0.34408 0.28425 0.37469 1.13252 0.85919 0.97225 0.86775 1.04194 1.06526 1.26888 0.29723 0.32261 0.43491 1.15919 0.83101 0.81255 0.75718 1.03452 1.03611 1.01149 0.18985 0.22195 0.19336 1.17429 0.81416 0.72652 0.64427 0.83546 0.90829 0.92005 0.02828 0.14168 0.17875 1.17445 0.81390 0.74542 0.60218 0.89604 0.83009 0.82100 0.07714 0.04835 0.07555 1.17427 0.81429 0.72363 0.61852 0.86372 0.88589 0.91258 0.05770 0.13574 0.16588 1.17435 0.81397 0.75593 0.35306 0.85832 0.87414 0.84039 -0.22231 -0.23392 0.11253 1.17439 0.81394 0.76800 0.30185 0.79625 0.91000 0.83615 -0.01100 -0.35448 0.10291 1.17453 0.81379 0.73419 0.76514 0.91203 0.78568 0.82581 0.19719 0.16149 0.26901 1.17435 0.81420 0.73603 0.63501 0.93537 0.84369 0.84155 0.13831 0.14226 0.08390 1.17425 0.81437 0.72424 0.69107 0.87595 0.91813 0.90824 0.15010 0.22572 0.20858 1.17469 0.81389 0.81169 0.24345 0.73617 0.77794 0.90877 0.14860 0.09698 0.12229 1.17454 0.81381 0.74037 0.74486 0.80655 0.89607 0.81882 0.12762 0.15281 0.26805 1.17452 0.81386 0.74004 0.77600 0.86155 0.85164 0.81595 0.15585 0.09904 0.26643 1.17438 0.81401 0.75889 0.50564 0.88684 0.94590 0.78813 -0.14277 0.17976 0.19652 1.17461 0.81414 0.79361 0.25611 0.79672 0.82271 0.83715 0.08513 0.10256 0.12407 1.17424 0.81436 0.72656 0.68486 0.90007 0.92124 0.88923 0.18078 0.20463 0.16699 1.17418 0.81426 0.72590 0.72264 0.93871 0.91017 0.89330 0.20983 0.17987 0.19382 0.50901 0.27013 0.51025 0.26178 0.50557 0.25558 0.51164 0.24902 0.51469 0.28215 0.51536 0.26248 0.50972 0.23144 0.51075 0.28110 0.51073 0.26776 0.51039 0.27656 0.51069 0.21209 0.51055 0.26690 0.50833 0.23515 0.50918 0.27431 0.50713 0.24378 0.50295 0.24647 0.50552 0.23242 0.47077 0.14273 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 I I I O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.159949 0.146538 0.151253 -0.284319 -0.415723 -0.203566 -0.262520 -0.247192 -0.371757 -0.084113 -0.352218 0.673536 0.661998 -0.638859 -0.344686 -0.690651 0.165526 -0.543490 -0.554884 -0.107313 0.193189 -0.662965 -0.762690 0.220854 0.227973 0.238855 0.239345 0.203160 0.222166 0.258833 0.208152 0.221514 0.213053 0.277229 0.222551 0.256527 0.216508 0.249088 0.250584 0.262066 0.386498 0.00000 -1.66036512e+00 -1.91571211e-01 -6.79100625e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2202 -0.4869 -1.7261 4.5855 -186.6251 -176.9314 -175.2124 12.8939 -3.3800 6.6194 -7.0355 2.6583 4.3772 12.8939 -3.3800 6.6194 -265.7449 -266.1288 -28.8668 -47.9264 -28.9476 -66.3626 -60.7905 -115.3711 -8.3130 15.5440 -10903.7937 -3862.1812 -1604.5408 327.5350 -409.6439 -14.7976 207.4349 -51.3102 342.0566 -2399.2968 -1985.4341 -966.0200 195.9878 -121.8956 86.5173 0 -971.1143928 5.337E-9 1.127E-5 -5.2307104,1.9763585,3.2543519,9.5862936,-2.5129222,4.9213913 C01 [X(C15H18I3N1O4)] -1.6603651 -0.1915712 -0.6791006 @ -0.000007616 0.000009289 0.000003463 -0.000006028 -0.000005418 -0.000013745 -0.000000281 -0.000007172 -0.000020236 0.000006674 -0.000032195 -0.000006031 0.000010549 -0.000000097 0.000018721 0.000002199 0.000001408 -0.000005601 -0.000005837 0.000016064 0.000001465 -0.000020790 0.000001943 0.000025464 -0.000006318 0.000005615 0.000001787 0.000014155 0.000020865 0.000008432 -0.000000615 -0.000002362 0.000006297 0.000015765 0.000024977 -0.000019232 -0.000000466 0.000034975 -0.000003345 -0.000011155 -0.000011916 0.000000515 0.000021120 0.000005070 0.000005316 0.000000784 0.000000982 -0.000000916 -0.000011058 -0.000044270 0.000003974 0.000010787 -0.000013348 -0.000000690 -0.000011136 -0.000008587 -0.000007891 -0.000009313 -0.000001394 -0.000013635 0.000015618 0.000000162 -0.000000284 -0.000005352 0.000002379 0.000005998 0.000001924 0.000027764 -0.000017959 0.000003077 -0.000004654 0.000011934 0.000001572 0.000007619 0.000005769 0.000004897 -0.000004513 0.000009033 -0.000000872 0.000003001 -0.000005905 -0.000002100 -0.000008361 0.000001266 -0.000001550 -0.000003848 0.000011019 -0.000003709 -0.000007006 0.000005438 -0.000000443 -0.000001103 0.000007206 -0.000000838 0.000000496 -0.000000824 0.000000505 0.000004987 0.000004567 -0.000000755 -0.000003152 -0.000020370 -0.000004980 -0.000011780 -0.000004112 -0.000001794 -0.000010632 0.000000751 0.000004138 -0.000013138 0.000009242 -0.000001312 0.000011637 -0.000007701 0.000000025 0.000015659 -0.000007085 0.000003924 0.000021119 -0.000000885 -0.000003395 -0.000021064 0.000008792 638.8782100000003 AuxInfo=1/0/N:16,22,23,11,15,9,20,21,18,19,10,14,12,13,17,2,3,1,8,7,5,6,4/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,20.1,22.1/rA:41IIIOOO1O1NCCCC3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4s9;s9;s8;s4;s1s12s13;s8;s11;s5s6s10;s2s12;s3s13;s18s19;s7s8;s15;s21;s9;s9;s10;s11;s11;s15;s15;s16;s16;s16;s20;s22;s22;s22;s23;s23;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000212500 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H18I3NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 638.8782100000003 0 1 AuxInfo=1/0/N:16,22,23,11,15,9,20,21,18,19,10,14,12,13,17,2,3,1,8,7,5,6,4/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,20.1,22.1/rA:41IIIOOO1O1NCCCC3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4s9;s9;s8;s4;s1s12s13;s8;s11;s5s6s10;s2s12;s3s13;s18s19;s7s8;s15;s21;s9;s9;s10;s11;s11;s15;s15;s16;s16;s16;s20;s22;s22;s22;s23;s23;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4325.inp" -scrdir="/scratch/" chk=000212500-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000212500 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 41 127 127 127 16 16 16 16 14 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 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 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 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 5 5 5 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000297 0.000103 0.134755 0.027021 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.503862e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1864.2473473222 269 609 269 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 638.8782100000003 AuxInfo=1/0/N:16,22,23,11,15,9,20,21,18,19,10,14,12,13,17,2,3,1,8,7,5,6,4/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,20.1,22.1/rA:41IIIOOO1O1NCCCC3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4s9;s9;s8;s4;s1s12s13;s8;s11;s5s6s10;s2s12;s3s13;s18s19;s7s8;s15;s21;s9;s9;s10;s11;s11;s15;s15;s16;s16;s16;s20;s22;s22;s22;s23;s23;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.183101 0.000000 6.169405 6.070429 0.000000 3.365648 6.386660 3.203278 0.000000 5.239277 8.429387 5.531918 3.704932 0.000000 5.082278 6.551665 3.615570 2.864466 2.325161 0.000000 4.533524 4.531048 8.528823 7.000351 8.942949 8.060876 0.000000 3.229944 3.368109 6.419878 4.978625 6.859958 5.773343 2.320764 0.000000 4.525983 8.713277 4.846870 2.420687 2.919831 3.614860 8.842631 6.949373 0.000000 3.535384 7.310777 4.242877 1.481895 2.394723 2.498007 7.580950 5.564366 1.541459 0.000000 5.823235 9.195914 4.326112 3.008058 3.549405 3.825643 9.928234 7.925434 1.544169 2.598040 0.000000 3.085119 3.134585 4.988178 3.802053 6.025012 4.656748 3.642689 1.431754 5.975857 4.581810 6.776397 0.000000 3.119943 4.988400 3.103593 1.401891 4.364465 2.972796 5.926582 3.798756 3.760371 2.509322 4.333616 2.498855 0.000000 2.154257 4.457398 4.425072 2.494008 4.948296 3.848435 4.568869 2.485222 4.578517 3.238474 5.461402 1.431606 1.421392 0.000000 3.612899 4.168740 7.258363 5.604468 6.652117 5.855020 2.759060 1.496287 7.266555 5.828650 8.358102 2.518944 4.552471 3.270860 0.000000 6.922798 10.661297 5.591379 4.389799 4.693218 5.319593 11.186805 9.290737 2.553386 3.954163 1.543247 8.185931 5.760559 6.831193 9.736457 0.000000 4.537597 7.259530 4.223435 2.488672 1.401819 1.245223 8.098544 5.916593 2.572301 1.532328 3.117434 4.906696 3.047313 3.823348 5.954343 4.546309 0.000000 4.410983 2.147017 4.407379 4.243502 6.546147 4.746112 4.481003 2.500757 6.579281 5.206789 7.098469 1.422785 2.843821 2.436597 3.523844 8.552711 5.307410 0.000000 4.431833 4.399895 2.134212 2.415803 5.143320 3.216343 6.427997 4.286523 4.725241 3.594085 4.897293 2.854994 1.422211 2.435552 5.162167 6.337080 3.749092 2.440174 0.000000 4.948799 3.061218 3.069952 3.715466 6.187694 4.143428 5.824090 3.791406 6.064837 4.822384 6.296853 2.470712 2.461406 2.812164 4.753488 7.742988 4.842250 1.411505 1.406201 0.000000 3.806141 3.740541 7.288008 5.889569 8.109066 7.062240 1.265778 1.410627 7.872880 6.604736 8.862704 2.500797 4.764800 3.467614 2.491442 10.145546 7.146959 3.338076 5.205150 4.627496 0.000000 5.129084 3.872969 7.928777 6.747017 7.504092 6.513247 3.356362 2.548129 8.476169 6.975882 9.461211 3.448167 5.587195 4.465611 1.540589 10.903981 6.835358 3.958779 5.902449 5.216684 3.333579 0.000000 4.183971 3.905538 6.913429 5.805213 8.609536 7.415060 2.448203 2.507380 7.908687 6.788573 8.750658 2.900281 4.733370 3.685829 3.878671 9.955610 7.507658 3.421581 5.009596 4.453180 1.523512 4.717205 0.000000 4.951932 9.455564 5.811328 3.369746 2.608598 4.007388 9.351663 7.505447 1.106171 2.148507 2.186308 6.652827 4.610403 5.271025 7.627544 2.800216 2.823552 7.350714 5.635835 6.929590 8.473266 8.823767 8.653438 0.000000 4.224640 8.872169 5.235523 2.597317 3.911276 4.495278 8.625159 6.919890 1.106676 2.144194 2.184670 6.023436 3.926067 4.595785 7.359680 2.789272 3.493845 6.728881 4.988102 6.299521 7.675363 8.683083 7.585764 1.785275 0.000000 2.757028 7.307683 5.147150 2.130851 2.643468 3.132040 6.970135 5.104008 2.169595 1.108613 3.533177 4.367818 2.815735 3.032892 5.212108 4.721987 2.136172 5.258905 4.115056 5.170881 6.114516 6.458003 6.458743 2.429401 2.463029 0.000000 5.768485 8.614719 3.449300 2.652326 4.209170 3.872065 9.617264 7.615505 2.175552 2.825300 1.104851 6.375321 3.881824 5.134115 8.224100 2.185510 3.429817 6.549350 4.234336 5.631989 8.483320 9.303379 8.218746 3.093797 2.535197 3.838596 0.000000 6.334222 9.238621 4.292290 3.430110 3.065978 3.328890 10.291980 8.172367 2.182254 2.849634 1.108753 6.994882 4.593950 5.766597 8.487884 2.179209 2.777193 7.210109 5.003663 6.352200 9.229701 9.460594 9.228467 2.531808 3.099125 3.834737 1.775564 0.000000 3.231806 4.677569 6.801451 4.959869 5.598056 4.962293 3.761765 2.110921 6.427163 4.974477 7.539951 2.577561 4.050937 2.907678 1.104746 8.921484 4.992095 3.635608 4.797394 4.636334 3.336984 2.188989 4.562077 6.708704 6.622273 4.336671 7.505527 7.606162 0.000000 3.636151 5.048175 8.132522 6.190695 7.194823 6.672858 2.408028 2.097158 7.676011 6.332601 8.888794 3.322304 5.266305 3.899225 1.103926 10.185817 6.609960 4.460172 6.028994 5.703327 2.567019 2.173162 4.029403 7.965069 7.660143 5.572027 8.811833 9.099213 1.791951 0.000000 7.253344 11.319016 6.467480 5.013412 4.551568 5.635486 11.640688 9.761280 2.818640 4.271394 2.201047 8.737459 6.387962 7.357496 10.060013 1.106533 4.737625 9.201520 7.077605 8.474758 10.663831 11.228525 10.597484 2.611832 3.149771 4.893724 3.111840 2.547091 9.178355 10.456875 0.000000 7.852577 11.130305 5.652012 5.067597 5.390225 5.788785 11.991923 10.039191 3.518847 4.785058 2.198178 8.854237 6.372781 7.557243 10.539003 1.104881 5.195939 9.071811 6.740616 8.128881 10.902773 11.643879 10.641851 3.813940 3.806543 5.656383 2.532844 2.522477 9.735910 11.054558 1.786783 0.000000 6.772430 10.819038 5.938017 4.519989 5.399202 5.979029 11.055040 9.306446 2.820135 4.262626 2.198269 8.254854 5.899942 6.878250 9.847155 1.106361 5.155719 8.696752 6.557294 7.950588 10.030184 11.105189 9.733695 3.169947 2.601387 4.906251 2.549605 3.106617 9.104645 10.217065 1.787221 1.785427 0.000000 6.036189 3.094731 3.118488 4.582108 6.931285 4.738630 6.573984 4.672276 6.869487 5.701287 6.908134 3.456142 3.446991 3.903361 5.616639 8.327279 5.588463 2.174709 2.167309 1.091372 5.411365 5.866281 5.139760 7.757072 7.149233 6.151885 6.166741 6.885426 5.559909 6.601069 9.107645 8.589831 8.577297 0.000000 5.494480 3.314886 7.331417 6.540231 7.235391 5.992586 4.139870 2.883252 8.353409 6.818233 9.193116 3.355024 5.324431 4.417682 2.206295 10.686179 6.498505 3.509330 5.417468 4.634856 3.856463 1.103628 5.047294 8.746267 8.664996 6.457859 8.991031 9.096989 2.536869 3.105670 11.047254 11.347572 10.968371 5.161113 0.000000 5.696157 3.718935 8.506732 7.458624 8.524330 7.443509 2.888298 2.791439 9.310004 7.827155 10.283067 3.874110 6.232590 5.058896 2.183844 11.717102 7.786459 4.266030 6.457209 5.616411 3.116229 1.102380 4.462154 9.717457 9.436466 7.316032 10.050668 10.339707 3.101846 2.533245 12.094928 12.448586 11.856880 6.181276 1.793746 0.000000 5.636119 4.914515 8.724776 7.383429 7.653333 6.912993 4.064544 3.482043 8.892971 7.412185 9.943415 4.384361 6.331156 5.226400 2.171870 11.364389 7.172245 4.969528 6.743074 6.158759 4.241488 1.106149 5.695419 9.114010 9.148942 6.811298 9.894337 9.888318 2.540101 2.472879 11.591955 12.138441 11.607184 6.816782 1.789569 1.789105 0.000000 3.549747 4.315654 6.160008 4.907534 7.944850 6.805697 3.266006 2.727032 6.980723 5.961991 7.787960 2.668960 3.963554 3.057859 4.151893 8.942363 6.812834 3.284994 4.345445 4.058699 2.196787 5.205853 1.103479 7.772701 6.601703 5.698249 7.234758 8.330401 4.595277 4.364420 9.611574 9.623345 8.681207 4.836127 5.455416 5.158457 6.166741 0.000000 5.035035 3.203072 6.733977 6.155187 9.029918 7.585270 3.064634 2.952100 8.409942 7.251821 9.103721 3.119464 4.972546 4.109932 4.348075 10.355412 7.844485 3.155411 4.931322 4.127526 2.175194 4.903143 1.105228 9.218252 8.160655 7.055852 8.480058 9.518466 5.055983 4.687081 11.061419 10.955068 10.183442 4.610164 5.044242 4.555105 5.958852 1.787307 0.000000 4.753094 4.823093 7.880920 6.662150 9.498712 8.427829 2.555698 3.385243 8.649656 7.619489 9.539875 3.953776 5.694247 4.630655 4.600766 10.662578 8.440921 4.518652 6.036413 5.524644 2.133709 5.426982 1.100209 9.372517 8.221122 7.223111 9.016948 10.090882 5.355426 4.520337 11.296346 11.374704 10.350849 6.178429 5.890788 5.039290 6.333280 1.800195 1.787132 0.000000 5.995326 8.587721 5.836542 4.446984 0.995652 2.409376 9.394011 7.267406 3.847461 3.271517 4.260226 6.444431 4.937421 5.519021 6.948561 5.384694 1.970735 6.841444 5.533212 6.463402 8.584131 7.620163 9.162542 3.535048 4.873956 3.539536 4.879131 3.573016 5.879494 7.557530 5.209291 5.957241 6.189453 7.113865 7.255989 8.673155 7.698697 8.567308 9.514059 10.094912 0.000000 C15H18I3NO4 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 0 638.8782100000003 AuxInfo=1/0/N:16,22,23,11,15,9,20,21,18,19,10,14,12,13,17,2,3,1,8,7,5,6,4/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,20.1,22.1/rA:41IIIOOO1O1NCCCC3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s4s9;s9;s8;s4;s1s12s13;s8;s11;s5s6s10;s2s12;s3s13;s18s19;s7s8;s15;s21;s9;s9;s10;s11;s11;s15;s15;s16;s16;s16;s20;s22;s22;s22;s23;s23;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1389253 0.0836829 0.0597141 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= 14706 NPrTT= 72502 LenC2= 12864 LenP2D= 39973. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 269 RedAO= T EigKep= 3.89D-04 NBF= 269 NBsUse= 269 1.00D-06 EigRej= -1.00D+00 NBFU= 269 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 263 263 263 264 264 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -970.648933025670 -970.016862633929 0.632070391741 -970.703324505715 -0.686461871786 -970.926958518566 -0.223634012851 -971.063578824657 -0.136620306092 -971.105683918954 -0.042105094297 -971.113185736320 -0.007501817366 -971.114454732855 -0.001268996535 -971.114529228947 -0.000074496092 -971.114549587618 -0.000020358671 -971.114555061046 -0.000005473428 -971.114556449850 -0.000001388805 -971.114556553810 -0.000000103960 -971.114556565668 -0.000000011858 -971.114556567825 -0.000000002157 -971.114556568220 -0.000000000395 -971.114556568253 -0.000000000034 -971.114556568239 0.000000000014 -971.114556568 18 9.426386143705e+02 -5.979917572688e+03 2.201917054427e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=669488518. IVT= 239383 IEndB= 239383 NGot= 939524096 MDV= 279876944 LenX= 279876944 LenY= 279804142 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= 36315 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523413 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=669261521. 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= 36315 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 5.88D+02 7.91D+00. AX will form 126 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 1.59D+02 3.70D+00. 123 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 7.55D-01 1.32D-01. 123 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 5.54D-04 1.30D-03. 93 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 7.88D-08 1.86D-05. 12 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 1.20D-11 4.58D-07. 2 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 4.93D-15 5.88D-09. InvSVY: IOpt=1 It= 1 EMax= 3.73D-14 Solved reduced A of dimension 602 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 346.764 5.737 284.600 8.055 -3.226 167.214 568.797 12.375 552.748 15.792 -15.856 257.754 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5022.500S 2017-11-18T14:08:33.000+01:00 -18.83140 -18.81372 -18.79013 -18.73439 -14.04229 -10.05803 -10.00672 -10.00363 -9.99602 -9.98911 -9.98545 -9.98010 -9.97785 -9.94650 -9.93515 -9.91548 -9.89831 -9.89732 -9.88796 -9.88320 -1.03973 -0.99238 -0.95920 -0.94981 -0.87505 -0.81508 -0.75757 -0.73399 -0.72243 -0.69662 -0.69023 -0.66579 -0.65838 -0.64752 -0.64123 -0.61917 -0.58487 -0.57430 -0.57195 -0.55566 -0.53859 -0.51918 -0.49177 -0.47385 -0.46204 -0.45373 -0.43941 -0.43112 -0.42442 -0.42079 -0.40976 -0.40005 -0.39727 -0.39152 -0.38752 -0.37933 -0.37187 -0.36665 -0.35426 -0.35240 -0.34746 -0.34424 -0.34122 -0.33821 -0.33555 -0.32389 -0.31334 -0.30996 -0.30545 -0.30204 -0.29788 -0.29707 -0.29232 -0.28645 -0.26842 -0.25688 -0.25134 -0.25042 -0.24666 -0.23799 -0.23052 -0.22317 -0.21348 -0.20167 -0.11278 -0.08172 -0.07541 -0.07215 -0.06875 -0.06546 -0.02648 0.00700 0.02188 0.02316 0.02738 0.03156 0.03721 0.03896 0.04219 0.04732 0.05213 0.05418 0.06158 0.09240 0.09934 0.10704 0.11009 0.12317 0.12841 0.13137 0.13339 0.13672 0.14197 0.14394 0.14892 0.15407 0.15839 0.16082 0.16554 0.17051 0.17540 0.17641 0.17917 0.18464 0.18713 0.18972 0.20000 0.20475 0.20837 0.21227 0.21995 0.22481 0.23420 0.24154 0.24959 0.25346 0.25908 0.26825 0.27399 0.27562 0.28145 0.28464 0.29133 0.30252 0.30364 0.31057 0.31635 0.31899 0.33066 0.34009 0.34378 0.35122 0.35566 0.35743 0.36595 0.38330 0.38581 0.39044 0.39172 0.39441 0.40147 0.40868 0.41859 0.42225 0.42704 0.42815 0.43912 0.44278 0.45312 0.46378 0.46829 0.47125 0.47447 0.48616 0.50051 0.50459 0.50834 0.52709 0.55304 0.55591 0.56101 0.59581 0.60188 0.61121 0.61400 0.62076 0.64133 0.67195 0.68708 0.69722 0.70911 0.72918 0.75328 0.77363 0.78464 0.79958 0.80598 0.81168 0.83553 0.84017 0.84610 0.87100 0.87920 0.88553 0.88840 0.90638 0.91630 0.92373 0.94792 0.96429 0.97085 0.98332 1.00337 1.00989 1.01662 1.03114 1.03940 1.05269 1.06255 1.07259 1.07848 1.09345 1.09699 1.10358 1.10763 1.11816 1.12343 1.13759 1.15685 1.17243 1.18041 1.21678 1.24765 1.26867 1.27769 1.28983 1.31395 1.34293 1.36377 1.37231 1.42687 1.52586 1.60266 1.68274 1.69283 1.79657 12.91843 13.92825 14.32336 22.25470 22.37205 22.42638 22.51395 22.52755 22.53445 22.55900 22.58077 22.62338 22.63427 22.63674 22.65177 22.66217 22.66589 22.77288 31.54557 41.44037 41.52060 41.55423 41.56024 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 I I I O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.159920 0.146407 0.150908 -0.284234 -0.415728 -0.203492 -0.262570 -0.247313 -0.372019 -0.083921 -0.352164 0.673738 0.661664 -0.638819 -0.344562 -0.690557 0.165371 -0.543395 -0.554275 -0.107479 0.193389 -0.662970 -0.762713 0.220879 0.228000 0.238817 0.239396 0.203149 0.222164 0.258783 0.208121 0.221494 0.213009 0.277249 0.222534 0.256528 0.216487 0.249082 0.250561 0.262070 0.386493 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 I I I O O O O N C C C C C C C C C C C C C C C 0.159920 0.146407 0.150908 -0.284234 -0.029235 -0.203492 -0.262570 -0.247313 0.076860 0.154896 0.090381 0.673738 0.661664 -0.638819 0.136385 -0.047932 0.165371 -0.543395 -0.554275 0.169771 0.193389 0.032578 -0.001001 0.00000 -1.66980933e+00 3.41809565e-02 6.79416581e-01 3.46764429e+02 5.73680015e+00 2.84599758e+02 8.05450809e+00 -3.22572439e+00 1.67213629e+02 -9.1161 -0.8609 -0.0003 0.0000 0.0005 5.9759 19.3905 19.6544 31.1393 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.7967 19.5220 30.6177 37.2439 44.5684 58.0191 60.2237 66.3635 68.1353 74.6955 82.6973 85.2822 91.6049 98.2520 107.3763 129.1406 146.7236 154.3974 161.8549 183.9492 185.7721 216.7255 218.2527 240.7799 246.8288 272.4068 289.8568 309.5961 322.0235 359.9960 380.7381 417.9272 441.5288 468.9004 479.1650 484.1654 517.9202 555.4144 570.8608 585.2179 601.4652 621.7319 634.3496 678.0339 692.3984 717.3529 741.1329 749.0211 765.4990 802.0978 820.3272 868.2490 876.4122 899.2328 913.8161 940.0026 992.7329 1007.5093 1017.2722 1025.9817 1034.0142 1036.7873 1066.4146 1085.7548 1101.6597 1120.6759 1142.3973 1151.3618 1199.8386 1239.3474 1241.2100 1251.0900 1261.6853 1276.7928 1292.8702 1297.9940 1307.5839 1318.6140 1331.1601 1362.4084 1365.9557 1370.5692 1381.0047 1387.1500 1390.0888 1403.9088 1444.7497 1448.4216 1448.6359 1465.4662 1468.0574 1475.5740 1476.8020 1479.7836 1486.4122 1507.4974 1528.1945 1605.1301 1672.9684 2973.7276 2979.2755 2983.3933 2989.1425 2996.2374 3004.8440 3012.7812 3041.8533 3061.1074 3072.2526 3077.0301 3080.3135 3084.9101 3085.9692 3111.3902 3128.0888 3184.6612 3513.4234 4.1422 6.1555 4.7108 3.3901 8.9832 5.1320 4.9869 2.0427 2.8957 3.0276 2.4462 6.7114 5.1580 12.6298 6.8249 3.4764 4.2559 5.3900 62.2286 6.6370 3.9060 1.9876 1.6354 2.2421 1.9101 3.2562 3.2834 5.2374 3.5938 4.1515 5.0061 4.9380 6.7638 4.8652 4.2607 3.7590 3.8924 4.3553 4.9112 3.4319 3.4646 2.0880 3.8143 8.3772 5.8694 4.4313 1.2490 8.2705 1.3216 3.2076 2.6636 1.9934 1.3926 1.9772 2.5637 2.8347 1.8098 4.9714 3.7790 2.4439 1.6658 2.6422 2.1876 2.5708 2.7120 2.5534 1.7875 1.9670 2.1185 1.3376 2.6864 1.5398 1.6547 2.3468 3.4000 1.3006 1.8487 2.1372 1.5922 1.4331 1.9616 1.5351 1.2606 1.2214 1.2164 3.3508 1.1345 1.0830 1.0592 1.0601 1.0472 1.0504 1.0419 1.0511 1.0830 10.7517 8.6981 7.2176 9.5455 1.0359 1.0784 1.0660 1.0364 1.0376 1.0621 1.0595 1.0955 1.1016 1.1029 1.0996 1.1013 1.0983 1.0970 1.1023 1.0997 1.0930 1.0643 0.0008 0.0014 0.0026 0.0028 0.0105 0.0102 0.0107 0.0053 0.0079 0.0100 0.0099 0.0288 0.0255 0.0718 0.0464 0.0342 0.0540 0.0757 0.9605 0.1323 0.0794 0.0550 0.0459 0.0766 0.0686 0.1424 0.1625 0.2958 0.2196 0.3170 0.4276 0.5082 0.7769 0.6302 0.5764 0.5192 0.6152 0.7916 0.9430 0.6925 0.7385 0.4755 0.9043 2.2691 1.6579 1.3435 0.4042 2.7338 0.4563 1.2159 1.0561 0.8854 0.6302 0.9420 1.2614 1.4757 1.0509 2.9732 2.3041 1.5157 1.0494 1.6734 1.4658 1.7856 1.9392 1.8894 1.3744 1.5363 1.7969 1.2105 2.4384 1.4200 1.5519 2.2541 3.3484 1.2910 1.8624 2.1894 1.6623 1.5673 2.1565 1.6990 1.4165 1.3847 1.3848 3.8911 1.3953 1.3387 1.3096 1.3414 1.3297 1.3475 1.3388 1.3561 1.4097 14.3959 11.9683 10.9562 15.7408 5.3971 5.6395 5.5903 5.4558 5.4881 5.6499 5.6661 5.9723 6.0816 6.1334 6.1340 6.1566 6.1583 6.1550 6.2874 6.3397 6.5312 7.7405 0.1652 0.0178 0.1683 0.9127 0.8727 0.7021 1.1081 0.1313 0.3777 0.4790 0.1622 0.3497 0.1791 0.1229 0.9816 3.8831 0.7139 0.2668 0.0135 1.3925 0.7160 0.6776 0.9368 1.0985 1.0714 1.7854 1.2368 5.7824 4.5009 2.7231 0.0668 2.9885 20.2299 13.6669 22.1182 6.7819 24.0016 12.9582 5.8953 10.7459 6.3464 59.1517 79.4439 25.8821 42.5619 28.3817 7.6489 10.5028 10.9024 0.3302 4.8004 0.1462 11.7863 8.2388 4.1300 97.5426 19.8629 122.2525 5.0224 138.0139 10.9048 95.9743 5.8521 6.5119 25.7039 24.5612 2.2615 14.7909 87.0568 0.2838 11.7107 7.6420 9.5873 197.1910 51.4484 17.5304 8.8196 39.0702 15.7261 49.3594 40.4005 3.4685 55.9800 37.1883 10.0917 263.6570 30.0107 5.3709 17.8012 12.3788 8.9400 6.5335 11.3863 13.3908 11.7045 8.3443 4.4048 263.3761 175.7696 45.2605 22.6968 19.7435 26.9805 5.1395 27.3960 20.6036 1.8578 1.2823 2.2431 41.8695 67.3867 35.9827 7.2619 20.4959 12.4178 0.2403 33.7856 53 53 53 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.04 -0.02 -0.01 0.06 0.00 0.01 -0.05 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 -0.03 -0.01 -0.04 0.01 -0.12 0.01 -0.01 -0.04 0.00 -0.01 0.02 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 0.04 -0.06 -0.01 0.00 0.02 0.00 -0.03 0.01 -0.01 0.00 0.02 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.03 -0.02 -0.07 0.25 0.19 -0.17 -0.05 -0.08 -0.04 0.00 -0.02 0.03 -0.01 0.01 0.03 0.00 -0.01 0.03 0.00 0.01 -0.01 0.01 -0.02 0.00 0.08 -0.11 0.04 -0.14 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