Gaussian 09 GINC-KIMIK2030 CBGUSER 000223657 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.16599999999988 0 1 AuxInfo=1/0/N:8,9,18,4,5,17,16,13,14,11,12,10,7,6,15,3,2,1/E:(1,2)(4,5)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:39OO1NCCC3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s6;s4;s5;s6;s7;s7;s11;s12;s1s2s10;s13s14;s1;s17;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32595.inp" -scrdir="/scratch/" chk=000223657.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 000223657 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 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 1 1 1 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 1.0078250 1.0078250 1.0078250 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 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 16 17 17 17 18 18 18 15 17 15 4 5 6 8 19 20 9 21 22 7 10 11 12 23 24 25 26 27 28 15 29 13 30 14 31 16 32 16 33 34 18 35 36 37 38 39 1.3933 1.456 1.2212 1.4889 1.4919 1.3739 1.5263 1.1248 1.1116 1.5274 1.1138 1.1143 1.5052 1.3713 1.4019 1.401 1.0944 1.0993 1.0969 1.0972 1.0976 1.096 1.435 1.1005 1.3973 1.0897 1.398 1.09 1.3992 1.0891 1.3986 1.0891 1.089 1.5172 1.1046 1.1046 1.0944 1.0969 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 4 4 5 3 3 3 8 8 19 3 3 3 9 9 21 3 3 7 6 6 11 4 4 4 23 23 24 5 5 5 26 26 27 6 6 15 7 7 13 7 7 14 11 11 16 12 12 16 1 1 2 13 13 14 1 1 1 18 18 35 17 17 17 37 37 38 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 5 6 6 8 19 20 19 20 20 9 21 22 21 22 22 7 10 10 11 12 12 23 24 25 24 25 25 26 27 28 27 28 28 15 29 29 13 30 30 14 31 31 16 32 32 16 33 33 2 10 10 14 34 34 18 35 36 35 36 36 37 38 39 38 39 39 117.746 114.8972 123.6055 121.4696 110.8876 110.0004 109.2181 110.5176 110.4491 105.6319 111.4256 110.5501 108.3844 110.1605 110.3648 105.7906 115.9407 129.4862 114.5278 119.8832 119.695 120.3789 112.3284 111.3594 110.5484 107.4595 108.0615 106.8503 112.001 111.6378 111.0475 106.8348 107.5953 107.4771 131.3084 116.5655 112.0952 119.6407 119.9927 120.3638 119.6368 119.9893 120.369 120.1322 119.8682 119.9988 120.1402 119.8407 120.018 118.9233 108.6447 132.3908 120.0659 119.9544 119.9786 109.9043 108.8683 101.1168 112.3197 113.0793 110.9216 111.6624 111.3116 110.6572 108.1675 107.7925 107.061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 15 15 15 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 10 10 3 3 7 7 6 6 12 12 6 6 11 11 6 6 29 29 7 7 30 30 7 7 31 31 11 11 32 32 12 12 33 33 1 1 1 35 35 35 36 36 36 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 15 15 17 17 17 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 2 10 18 35 36 8 19 20 8 19 20 9 21 22 9 21 22 7 10 7 10 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 11 12 11 12 15 29 15 29 13 30 13 30 14 31 14 31 1 2 1 2 16 32 16 32 16 33 16 33 14 34 14 34 13 34 13 34 37 38 39 37 38 39 37 38 39 -3.0644 174.8828 -78.8383 44.5687 161.424 106.4114 -131.0324 -15.5297 -75.486 47.0702 162.5728 87.6531 -149.4925 -33.9717 -90.4941 32.3603 147.8811 172.5853 -4.8067 -9.4326 173.1754 -61.0452 59.5449 178.1646 176.6993 -62.7106 55.9091 60.1736 -179.2363 -60.6166 -55.9561 63.8009 -176.2758 -179.0333 -59.2764 60.647 64.5117 -175.7313 -55.8079 -85.8639 96.5101 91.9239 -85.7021 -13.6398 168.5722 168.9381 -8.85 -178.3348 1.0603 -0.7252 178.6699 178.4305 -0.7635 0.8164 -178.3776 162.5582 -19.8747 -19.577 157.99 0.1458 179.8197 -179.247 0.4269 -0.3288 -179.9425 178.8621 -0.7516 0.338 179.9573 -179.3354 0.2839 -0.2461 -179.8652 179.367 -0.2522 -171.6397 -50.638 68.2856 66.9985 -171.9998 -53.0762 -59.4803 61.5215 -179.555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 234 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= 11325 NPrTT= 57057 LenC2= 10217 LenP2D= 32776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 9.98D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00319 0.00414 0.00490 0.00528 0.00802 0.00964 0.01079 0.01513 0.01734 0.01796 0.02052 0.02081 0.02101 0.02106 0.02107 0.02110 0.02113 0.02119 0.02153 0.02369 0.02782 0.03915 0.04416 0.04604 0.05059 0.05225 0.05426 0.05476 0.05559 0.05645 0.05655 0.05670 0.05732 0.05791 0.06560 0.09333 0.09466 0.11667 0.12881 0.12889 0.13806 0.15427 0.15689 0.15924 0.15991 0.15996 0.16000 0.16000 0.16000 0.16001 0.16011 0.16018 0.16020 0.16038 0.16057 0.16196 0.21784 0.21987 0.22003 0.22089 0.22854 0.23019 0.23419 0.24677 0.24825 0.24887 0.25346 0.25437 0.27234 0.29762 0.30015 0.30627 0.30981 0.31572 0.32128 0.32237 0.32416 0.33054 0.33166 0.33204 0.33549 0.33651 0.33747 0.33861 0.33957 0.34003 0.34041 0.34122 0.34196 0.34276 0.34637 0.34793 0.34858 0.34914 0.34923 0.34930 0.35221 0.37348 0.39241 0.41686 0.41858 0.45452 0.45611 0.45813 0.46232 0.47698 0.50484 0.54657 0.82381 0.85670 RFO step: Lambda=-1.61622165D-07. 1 2 3 0.00141305 0.00000112 0.00000000 0.00000059 0.00000030 0.00000030 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 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 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 2.68776 2.80980 2.40031 2.81485 2.81356 2.63187 2.91253 2.09052 2.08968 2.92194 2.08156 2.09318 2.84269 2.64496 2.68700 2.68279 2.08878 2.08413 2.08875 2.08635 2.08613 2.08997 2.74424 2.06549 2.66574 2.07185 2.66910 2.07040 2.67524 2.07075 2.67239 2.07061 2.07075 2.89748 2.08763 2.08378 2.09086 2.08646 2.08423 2.02350 2.01027 2.14911 2.10552 1.96724 1.92858 1.85185 1.92097 1.90475 1.88753 1.95647 1.90297 1.89627 1.91052 1.92009 1.87565 2.03454 2.20776 2.03803 2.10785 2.10284 2.07175 1.94285 1.94874 1.90742 1.89021 1.89214 1.88061 1.94550 1.92925 1.92154 1.88217 1.88882 1.89512 2.24802 2.03979 1.99301 2.10632 2.07616 2.10034 2.10606 2.07647 2.10059 2.09708 2.09150 2.09456 2.09745 2.09075 2.09498 2.11282 1.90891 2.26041 2.08770 2.09762 2.09786 1.93893 1.90063 1.81171 1.93460 1.95163 1.92231 1.91989 1.93457 1.92759 1.89008 1.88962 1.90106 -0.06304 3.03398 -1.47375 0.66174 2.70925 2.36053 -1.76524 0.27684 -0.98457 1.17285 -3.06826 1.24612 -2.91883 -0.87957 -1.69749 0.42075 2.46001 2.62957 -0.42793 -0.72623 2.49946 -1.02159 1.09324 -3.11110 3.09996 -1.06839 1.01046 1.03115 -3.13720 -1.05836 -1.02990 1.06321 -3.12624 3.13940 -1.05068 1.04306 1.08210 -3.10798 -1.01424 -0.73860 2.44498 2.32730 -0.77231 -0.38392 2.83658 2.84191 -0.22077 -3.09473 0.01779 0.00562 3.11814 3.09818 -0.05635 -0.00229 3.12637 3.05194 -0.13916 -0.16682 2.92527 -0.00614 3.12547 -3.11826 0.01336 -0.00051 3.13573 -3.12899 0.00725 0.00325 -3.13956 -3.12835 0.01202 0.00006 -3.14032 -3.13617 0.00664 -3.06785 -0.97805 1.13052 1.09966 -3.09373 -0.98516 -1.05268 1.03712 -3.13749 -0.00010 -0.00003 -0.00001 0.00002 -0.00005 -0.00007 0.00000 0.00003 0.00002 -0.00003 0.00002 0.00000 -0.00007 -0.00006 -0.00004 -0.00003 -0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00001 -0.00005 0.00003 -0.00005 0.00000 -0.00006 0.00000 -0.00004 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00007 0.00009 -0.00006 -0.00003 -0.00005 0.00003 0.00000 0.00001 0.00002 -0.00001 0.00000 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-0.00065 -0.00060 -0.00054 2.68759 2.80975 2.40034 2.81493 2.81343 2.63167 2.91259 2.09060 2.08970 2.92187 2.08157 2.09320 2.84260 2.64490 2.68693 2.68272 2.08875 2.08416 2.08868 2.08628 2.08612 2.08995 2.74404 2.06556 2.66563 2.07186 2.66900 2.07040 2.67516 2.07073 2.67231 2.07058 2.07071 2.89746 2.08761 2.08377 2.09082 2.08643 2.08424 2.02335 2.01064 2.14874 2.10576 1.96691 1.92872 1.85176 1.92110 1.90490 1.88751 1.95643 1.90280 1.89636 1.91055 1.92013 1.87571 2.03460 2.20794 2.03776 2.10783 2.10288 2.07172 1.94285 1.94842 1.90767 1.89030 1.89213 1.88061 1.94556 1.92927 1.92150 1.88220 1.88875 1.89510 2.24838 2.03961 1.99281 2.10634 2.07625 2.10024 2.10606 2.07648 2.10057 2.09709 2.09148 2.09458 2.09746 2.09070 2.09501 2.11269 1.90894 2.26053 2.08768 2.09761 2.09789 1.93868 1.90065 1.81168 1.93466 1.95181 1.92230 1.91980 1.93470 1.92757 1.89011 1.88960 1.90104 -0.06353 3.03356 -1.47451 0.66092 2.70842 2.35819 -1.76753 0.27456 -0.98561 1.17186 -3.06924 1.24682 -2.91824 -0.87896 -1.69797 0.42015 2.45943 2.62884 -0.42807 -0.72558 2.50069 -1.02073 1.09400 -3.11037 3.10077 -1.06768 1.01113 1.03181 -3.13665 -1.05784 -1.02991 1.06331 -3.12617 3.13962 -1.05035 1.04336 1.08221 -3.10776 -1.01405 -0.73875 2.44490 2.32663 -0.77291 -0.38433 2.83636 2.84209 -0.22041 -3.09490 0.01787 0.00538 3.11816 3.09831 -0.05620 -0.00210 3.12658 3.05330 -0.13772 -0.16564 2.92653 -0.00599 3.12568 -3.11837 0.01331 -0.00059 3.13577 -3.12909 0.00727 0.00322 -3.13969 -3.12844 0.01184 0.00005 -3.14023 -3.13630 0.00661 -3.06842 -0.97858 1.13005 1.09918 -3.09416 -0.98553 -1.05333 1.03652 -3.13804 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000022 0.006002 0.001413 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.304450e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 16 17 17 17 18 18 18 15 17 15 4 5 6 8 19 20 9 21 22 7 10 11 12 23 24 25 26 27 28 15 29 13 30 14 31 16 32 16 33 34 18 35 36 37 38 39 1.4223 1.4869 1.2702 1.4896 1.4889 1.3927 1.5412 1.1063 1.1058 1.5462 1.1015 1.1077 1.5043 1.3997 1.4219 1.4197 1.1053 1.1029 1.1053 1.104 1.1039 1.106 1.4522 1.093 1.4106 1.0964 1.4124 1.0956 1.4157 1.0958 1.4142 1.0957 1.0958 1.5333 1.1047 1.1027 1.1064 1.1041 1.1029 -DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 4 4 5 3 3 3 8 8 19 3 3 3 9 9 21 3 3 7 6 6 11 4 4 4 23 23 24 5 5 5 26 26 27 6 6 15 7 7 13 7 7 14 11 11 16 12 12 16 1 1 2 13 13 14 1 1 1 18 18 35 17 17 17 37 37 38 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 5 6 6 8 19 20 19 20 20 9 21 22 21 22 22 7 10 10 11 12 12 23 24 25 24 25 25 26 27 28 27 28 28 15 29 29 13 30 30 14 31 31 16 32 32 16 33 33 2 10 10 14 34 34 18 35 36 35 36 36 37 38 39 38 39 39 115.9378 115.1802 123.1352 120.6376 112.7147 110.4993 106.103 110.0633 109.1339 108.1472 112.0977 109.0321 108.6484 109.4649 110.013 107.4669 116.5708 126.4955 116.7706 120.7711 120.4839 118.7023 111.3171 111.6547 109.2872 108.3008 108.4119 107.7508 111.4687 110.5382 110.0962 107.8402 108.2216 108.5823 128.8021 116.8711 114.1908 120.6833 118.955 120.3405 120.6681 118.9729 120.3548 120.1538 119.8341 120.0096 120.1748 119.7909 120.0336 121.0559 109.3725 129.5119 119.6167 120.1846 120.1987 111.0925 108.8979 103.8033 110.8445 111.8204 110.14 110.0019 110.8425 110.4431 108.2939 108.2675 108.9225 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 15 15 15 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 3 3 10 10 3 3 7 7 6 6 12 12 6 6 11 11 6 6 29 29 7 7 30 30 7 7 31 31 11 11 32 32 12 12 33 33 1 1 1 35 35 35 36 36 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 15 15 17 17 17 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 2 10 18 35 36 8 19 20 8 19 20 9 21 22 9 21 22 7 10 7 10 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 11 12 11 12 15 29 15 29 13 30 13 30 14 31 14 31 1 2 1 2 16 32 16 32 16 33 16 33 14 34 14 34 13 34 13 34 37 38 39 37 38 39 37 38 -3.6119 173.8341 -84.4396 37.9152 155.2289 135.2483 -101.1406 15.8619 -56.4116 67.1995 -175.7981 71.3975 -167.2368 -50.3955 -97.2588 24.107 140.9482 150.6632 -24.5186 -41.6098 143.2084 -58.5328 62.6382 -178.2528 177.6148 -61.2142 57.8949 59.0806 -179.7483 -60.6393 -59.0092 60.9173 -179.1204 179.8741 -60.1993 59.763 61.9996 -178.0739 -58.1116 -42.3184 140.0871 133.3442 -44.2503 -21.9972 162.524 162.8295 -12.6493 -177.315 1.0193 0.3217 178.656 177.5126 -3.2287 -0.1311 179.1276 174.863 -7.9732 -9.5581 167.6057 -0.352 179.0765 -178.6632 0.7653 -0.0294 179.6641 -179.2778 0.4156 0.186 -179.8837 -179.2415 0.6889 0.0034 -179.9269 -179.6893 0.3804 -175.7748 -56.0384 64.7741 63.0057 -177.2578 -56.4453 -60.314 59.4224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.16599999999988 AuxInfo=1/0/N:8,9,18,4,5,17,16,13,14,11,12,10,7,6,15,3,2,1/E:(1,2)(4,5)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:39OO1NCCC3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s6;s4;s5;s6;s7;s7;s11;s12;s1s2s10;s13s14;s1;s17;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.253523 0.000000 4.457423 3.378415 0.000000 4.401033 2.850637 1.488918 0.000000 5.919533 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4.417437 8.427971 5.431089 9.961770 7.585867 9.621721 3.104448 2.548496 1.791696 0.000000 2.791175 2.838833 5.737836 5.726713 6.612806 5.224850 6.306238 6.340255 6.184455 4.185506 7.653870 6.255196 8.738933 7.545116 3.024581 8.696428 2.179157 1.102926 4.837138 6.563057 7.026282 7.529092 7.316264 5.824940 6.652011 6.012967 5.406691 7.122268 4.502922 7.961492 5.379037 9.750713 7.779753 9.682319 2.509575 3.106956 1.790440 1.795915 0.000000 0.5463570 0.2528981 0.2071038 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= 220 220 220 220 220 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 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= 11325 NPrTT= 57057 LenC2= 10202 LenP2D= 32582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 9.60D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 218 218 218 218 218 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -787.938158751588 -787.984119566087 -0.045960814499 -788.192161068344 -0.208041502257 -787.204025140748 0.988135927596 -788.230350265812 -1.026325125064 -788.327052325021 -0.096702059210 -788.329351411756 -0.002299086734 -788.329610126220 -0.000258714464 -788.329775752162 -0.000165625942 -788.329788664057 -0.000012911895 -788.329784864974 0.000003799083 -788.329784258739 0.000000606235 -788.329785306685 -0.000001047946 -788.329785336595 -0.000000029910 -788.329785386172 -0.000000049577 -788.329785388104 -0.000000001932 -788.329785388173 -0.000000000070 -788.329785388206 -0.000000000033 -788.329785388194 0.000000000012 -788.329785388 19 7.850882228547e+02 -4.500473197295e+03 1.595084271894e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 939524096 MDV= 632987072 LenX= 632987072 LenY= 632937347 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.11927911e+00 5.57263195e-01 -2.21923156e-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 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 1 1 1 0.013242933 -0.020463868 -0.008137335 -0.038687842 0.057842116 0.019835623 0.002966209 0.013364544 0.000438357 -0.009593710 0.002012710 0.012256936 0.004642255 -0.002839361 -0.007721889 0.014251219 0.009290589 0.002325875 -0.012335839 0.006147457 -0.004910794 -0.004502596 -0.003044973 -0.004455711 0.000538276 0.002872872 0.005887059 -0.003496126 -0.018637792 0.000992562 -0.000608390 0.000417658 -0.006491997 -0.003145505 0.001027291 0.005596231 0.007027385 -0.003245309 -0.007980926 0.002721273 -0.001831292 0.010381793 0.023441449 -0.038895159 -0.013102563 0.010123807 -0.004355846 0.002419686 -0.002229480 -0.003707215 -0.006970245 -0.002893510 0.002956300 0.008251706 0.010786469 0.001253771 -0.008665185 0.004771691 -0.003926645 -0.001061581 -0.007020255 0.001853200 0.001861263 -0.002320203 -0.003876821 0.002936651 0.006320524 0.003244476 -0.003034673 -0.000290076 -0.003252193 0.000480196 -0.004554629 0.003352635 -0.000979092 -0.004909964 0.003011862 -0.000978668 0.001013258 -0.004208200 0.001005223 0.005325079 0.004225068 0.000358192 0.000884329 0.005564646 -0.000569724 -0.001631335 0.001082166 -0.003499727 -0.002937962 0.000687384 0.002177053 0.002912489 -0.001417141 -0.003284096 0.001253537 -0.000808269 0.004289644 0.004141662 -0.001977239 0.001020442 -0.003223015 -0.000676195 0.000366880 -0.006750503 0.001453866 0.000934059 -0.007332632 -0.001613827 -0.001285180 0.002231569 -0.005361859 -0.000468224 -0.000131840 0.002478592 -0.000217819 0.057842116 0.009708333 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -788.344760495326 -788.344859284304 -0.000098788978 -788.344857020290 0.000002264014 -788.345119801086 -0.000262780796 -788.345120000959 -0.000000199873 -788.345120009822 -0.000000008863 -788.345120073571 -0.000000063749 -788.345120081686 -0.000000008115 -788.345120082232 -0.000000000546 -788.345120082333 -0.000000000101 -788.345120082384 -0.000000000051 -788.345120082 11 7.842922517433e+02 -4.473575183831e+03 1.582158695443e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 939524096 MDV= 632987072 LenX= 632987072 LenY= 632937347 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.773972 -18.730118 -14.027615 -9.999658 -9.954794 -9.935757 -9.933744 -9.922419 -9.917397 -9.914700 -9.914004 -9.913259 -9.912984 -9.911324 -9.886943 -9.886862 -9.880684 -9.878539 -0.970464 -0.895110 -0.867532 -0.783957 -0.723365 -0.695529 -0.686022 -0.681354 -0.666662 -0.648981 -0.598235 -0.573272 -0.560163 -0.550157 -0.545897 -0.505175 -0.474259 -0.460860 -0.446696 -0.438561 -0.418147 -0.408476 -0.405857 -0.399672 -0.396315 -0.384428 -0.379728 -0.375324 -0.371524 -0.357292 -0.346272 -0.343423 -0.337259 -0.334332 -0.324805 -0.322019 -0.319120 -0.315077 -0.308644 -0.305777 -0.303383 -0.295941 -0.271183 -0.261736 -0.233552 -0.227993 -0.221109 -0.201921 -0.175056 -0.075690 -0.045034 -0.026618 0.048796 0.076822 0.083031 0.086192 0.089271 0.095229 0.105286 0.112204 0.117013 0.118584 0.124676 0.128639 0.131061 0.136848 0.142299 0.150319 0.156131 0.157648 0.168487 0.170392 0.171251 0.176905 0.179617 0.181697 0.186340 0.187617 0.198565 0.205274 0.207508 0.214369 0.214816 0.216907 0.228636 0.231164 0.249578 0.253175 0.261380 0.265291 0.272650 0.274909 0.282464 0.284532 0.292604 0.295916 0.299067 0.302381 0.318264 0.323441 0.334577 0.339011 0.348786 0.352179 0.353598 0.361464 0.370573 0.377175 0.378994 0.385362 0.396685 0.402524 0.409774 0.416838 0.420570 0.428700 0.435763 0.436908 0.440655 0.459679 0.468249 0.487579 0.495762 0.496693 0.510841 0.532744 0.539848 0.548622 0.561995 0.575506 0.589301 0.604704 0.618474 0.619975 0.634994 0.663212 0.665842 0.717614 0.730466 0.749125 0.777829 0.800149 0.821877 0.829608 0.853325 0.868080 0.879719 0.902125 0.905568 0.909254 0.918724 0.936058 0.946260 0.962365 0.968529 0.976061 1.004888 1.026745 1.031696 1.037936 1.056477 1.074721 1.094974 1.096323 1.100935 1.106370 1.113073 1.116895 1.136097 1.145263 1.154158 1.167896 1.180775 1.203536 1.230840 1.245866 1.258851 1.282700 1.310745 1.321282 1.381421 1.426390 1.495692 1.538436 1.732825 1.782256 22.296827 22.453106 22.507215 22.524549 22.537790 22.554118 22.565839 22.603373 22.629720 22.632672 22.650069 22.661167 22.678314 22.735432 22.772053 31.555894 41.542477 41.593061 29.116139 29.117301 22.046990 15.957553 15.956545 15.959736 15.958632 15.954006 15.958146 15.956073 15.955627 15.955800 15.954520 15.954592 15.956944 15.953325 15.956885 15.956977 2.461596 2.774446 1.830259 1.502033 1.568358 1.429364 1.545762 1.604201 1.596336 1.558597 1.586713 1.404305 1.472937 1.515501 1.492721 1.477449 1.280896 1.332376 1.359207 1.196122 1.239787 1.496435 1.350632 1.246747 1.153785 1.320910 1.198207 1.333715 1.434249 1.437054 1.332604 1.142209 1.293439 1.121132 1.206336 1.313864 1.211833 1.308938 1.324562 1.336512 1.304791 1.227444 1.943783 1.346120 1.142199 2.214997 1.460454 2.390106 1.698313 1.710245 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2.674529 2.601577 2.566358 2.669279 2.602412 2.733665 2.684666 2.615617 2.634059 2.739716 2.697154 2.752966 2.781188 2.785744 2.724422 2.841911 2.834372 2.782596 2.734859 2.752465 2.861589 2.943557 4.155181 5.040338 5.385657 57.408319 57.406009 57.406450 57.408381 57.407327 57.406258 57.408450 57.399782 57.380592 57.381291 57.384558 57.392437 57.397003 57.392328 57.380015 80.070519 105.848798 105.839871 7.842922517433D+02 PT5519.500S Sun Dec 3 07:47:12 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 H H H -0.280302 -0.283565 -0.129118 -0.419100 -0.381394 0.286988 0.249884 -0.678289 -0.670877 -0.462943 -0.378448 -0.375371 -0.227684 -0.234444 0.235229 -0.240368 -0.256105 -0.691645 0.313906 0.203016 0.247578 0.217446 0.209514 0.245611 0.222895 0.227100 0.242635 0.219802 0.249405 0.256109 0.257490 0.233400 0.233759 0.233215 0.217299 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0.21896 -0.18255 0.21438 -0.31678 0.16279 -0.43249 0.03571 -0.05301 0.46913 -0.07061 -0.02272 0.00615 -0.07815 -0.02081 0.03531 0.00354 0.01869 -0.04266 -0.13796 0.01261 0.00709 0.01809 0.00685 -0.03174 -0.00655 -0.00178 0.02818 0.03115 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13242 0.85927 0.94942 0.91057 1.00567 1.14335 1.25825 0.21075 0.34665 0.47565 1.13250 0.85920 0.96905 0.86434 1.24334 1.08858 1.05189 0.40649 0.28822 0.40374 1.15919 0.83105 0.81449 0.75147 1.06043 0.94375 1.05862 0.22497 0.05016 0.28307 1.17431 0.81423 0.73245 0.64902 0.90309 0.88741 0.84695 0.16267 0.13982 0.06565 1.17434 0.81421 0.73445 0.63948 0.88012 0.87553 0.87039 0.13869 0.13565 0.12039 1.17443 0.81394 0.76494 0.33810 0.92867 0.83848 0.78225 -0.03443 -0.16865 0.18737 1.17437 0.81387 0.75271 0.46802 0.89755 0.84698 0.85233 -0.10948 0.06500 -0.02995 1.17423 0.81435 0.72421 0.69059 0.92072 0.92867 0.86112 0.21408 0.22085 0.13476 1.17425 0.81436 0.72634 0.68412 0.90850 0.91561 0.88288 0.17911 0.21271 0.16028 1.17423 0.81408 0.73553 0.55237 0.87044 0.93075 0.86123 0.04351 0.19436 0.31707 1.17439 0.81398 0.75172 0.56052 0.90603 0.84947 0.85348 0.03557 0.20981 0.22237 1.17440 0.81400 0.75400 0.55585 0.93087 0.82883 0.84718 0.14564 0.16245 0.17689 1.17441 0.81413 0.75506 0.52493 0.92294 0.83580 0.84686 0.11592 0.10918 0.13310 1.17442 0.81414 0.75520 0.52676 0.90567 0.84632 0.85213 -0.02894 0.20140 0.17777 1.17462 0.81392 0.79820 0.25569 0.90334 0.78960 0.75344 0.06646 0.04099 0.16653 1.17443 0.81416 0.75650 0.53648 0.92744 0.83570 0.83526 0.11958 0.14578 0.09040 1.17443 0.81421 0.74945 0.59800 0.67593 0.98297 0.91699 0.06242 0.17246 0.11260 1.17424 0.81440 0.72837 0.67117 0.91621 0.93223 0.86564 0.20786 0.23419 0.12586 0.50240 0.19673 0.51741 0.28675 0.51510 0.23651 0.51592 0.27566 0.51025 0.28315 0.50979 0.24217 0.50911 0.27317 0.51137 0.25735 0.50898 0.25860 0.50884 0.27923 0.51022 0.23409 0.51464 0.23738 0.51400 0.22258 0.51590 0.25514 0.51567 0.25563 0.51560 0.25331 0.51045 0.26332 0.51670 0.26800 0.50793 0.28277 0.50912 0.26851 0.50855 0.24192 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 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 H H H -0.292015 -0.307362 -0.177208 -0.375598 -0.383241 0.374902 0.268582 -0.683589 -0.658153 -0.493572 -0.377350 -0.390115 -0.232333 -0.224877 0.237209 -0.235736 -0.259476 -0.670155 0.300866 0.195839 0.248394 0.208425 0.206592 0.248035 0.217721 0.231281 0.232422 0.211934 0.255688 0.247981 0.263424 0.228958 0.228704 0.231091 0.226238 0.215294 0.209297 0.222370 0.249533 0.00000 9.59061992e-01 3.87313918e-01 4.03446453e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4377 0.9845 0.1025 2.6310 -98.1333 -102.7282 -106.8152 3.2180 0.7299 -6.1598 4.4256 -0.1693 -4.2563 3.2180 0.7299 -6.1598 27.4599 30.0049 39.1748 16.5225 -35.8693 2.9344 7.7345 6.0726 22.6372 -5.8717 -4241.1047 -1881.7868 -933.7737 -24.8680 -102.1454 -77.0656 113.0516 -85.5961 131.2244 -1062.1725 -941.0233 -452.1178 5.5070 9.7309 -33.7806 0 -788.3451201 5.696E-9 2.433E-5 3.290311,-0.1258427,-3.1644683,2.3925335,0.5426352,-4.5796271 C01 [X(C15H21N1O2)] 0.959062 0.3873139 0.0403446 @ 0.000026337 0.000054763 0.000036391 -0.000016242 -0.000008072 -0.000022314 0.000098166 0.000027536 0.000041789 -0.000038062 -0.000071085 -0.000024323 -0.000016146 -0.000000898 0.000010003 -0.000040932 0.000017114 0.000018155 -0.000025360 0.000004625 -0.000001603 0.000009102 0.000020828 -0.000027300 -0.000007861 -0.000016926 -0.000034369 0.000007577 0.000094019 -0.000001751 -0.000004531 -0.000046111 0.000015903 0.000049007 -0.000002190 -0.000018558 -0.000035929 -0.000002460 0.000009844 -0.000016633 0.000036923 -0.000017228 0.000006468 -0.000100249 0.000005501 -0.000016211 0.000008503 -0.000001234 -0.000023181 0.000023035 0.000006015 0.000023403 -0.000017621 0.000001160 -0.000034440 0.000006744 0.000009335 0.000011814 0.000014621 0.000010658 0.000007601 -0.000031791 -0.000011038 0.000001641 0.000003146 -0.000003223 -0.000008225 -0.000000732 0.000008291 -0.000012478 0.000001333 0.000016418 0.000022738 -0.000017412 0.000001728 0.000023342 -0.000004221 0.000014237 0.000004243 0.000005143 0.000001674 -0.000002625 -0.000003498 -0.000009527 0.000000044 -0.000028635 -0.000015141 0.000011299 0.000002028 -0.000003542 -0.000001409 -0.000007841 -0.000000400 -0.000008236 0.000002057 0.000006123 -0.000007931 0.000002973 -0.000010062 -0.000012468 0.000001167 -0.000010213 -0.000000750 -0.000001845 -0.000001648 0.000011074 0.000011263 -0.000010749 0.000017715 0.000010228 -0.000006863 -0.000006289 0.000010351 0.000009054 0.000004369 0.000003188 0.000008806 226.16599999999988 AuxInfo=1/0/N:8,9,18,4,5,17,16,13,14,11,12,10,7,6,15,3,2,1/E:(1,2)(4,5)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:39OO1NCCC3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s6;s4;s5;s6;s7;s7;s11;s12;s1s2s10;s13s14;s1;s17;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000223657 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:8,9,18,4,5,17,16,13,14,11,12,10,7,6,15,3,2,1/E:(1,2)(4,5)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:39OO1NCCC3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s6;s4;s5;s6;s7;s7;s11;s12;s1s2s10;s13s14;s1;s17;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16683.inp" -scrdir="/scratch/" chk=000223657-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 000223657 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 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 1 1 1 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 1.0078250 1.0078250 1.0078250 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 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| 0.000256 0.000054 0.042736 0.013215 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.571550e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1318.7790935396 222 516 222 67 67 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 0 226.16599999999988 AuxInfo=1/0/N:8,9,18,4,5,17,16,13,14,11,12,10,7,6,15,3,2,1/E:(1,2)(4,5)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:39OO1NCCC3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s6;s4;s5;s6;s7;s7;s11;s12;s1s2s10;s13s14;s1;s17;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.345266 0.000000 4.500819 3.228367 0.000000 4.473451 2.913450 1.489554 0.000000 5.803840 4.295861 1.488871 2.514492 0.000000 3.708285 3.142646 1.392724 2.535034 2.503966 0.000000 4.769713 4.572083 2.465118 3.819051 2.975021 1.504288 0.000000 4.493492 3.596700 2.523332 1.541246 3.734417 3.105869 4.239433 0.000000 6.057010 4.184153 2.517856 3.154470 1.546222 3.413532 4.069363 4.642184 0.000000 2.345648 2.463613 2.493484 3.083170 3.757587 1.399650 2.473580 3.372898 4.367486 0.000000 5.942833 5.677241 2.990500 4.237215 3.219279 2.544268 1.421901 4.438438 4.601862 3.652675 0.000000 4.984011 5.137972 3.673438 5.034004 4.033009 2.538722 1.419672 5.512922 4.818422 3.003112 2.444629 0.000000 7.047140 6.979486 4.367481 5.641179 4.381133 3.840690 2.461467 5.794147 5.683879 4.826074 1.410647 2.823746 0.000000 6.262092 6.549691 4.861448 6.263144 5.009126 3.838231 2.460888 6.655417 5.859560 4.357073 2.823169 1.412429 2.445968 0.000000 1.422303 1.270187 3.167258 3.192115 4.427837 2.572006 3.861652 3.541809 4.657717 1.452191 5.027540 4.318857 6.252979 5.700581 0.000000 7.189687 7.357418 5.145665 6.521985 5.158015 4.350958 2.847370 6.778903 6.239898 5.115825 2.449564 2.450056 1.415676 1.414166 6.541094 0.000000 1.486881 2.740309 5.594813 5.315516 6.831837 5.006240 6.168135 5.383964 6.836188 3.719118 7.360483 6.355863 8.499593 7.648254 2.466529 8.631292 0.000000 2.490515 3.312378 6.251534 6.171196 7.286748 5.618373 6.671550 6.535903 7.031072 4.400675 7.994727 6.604560 9.056685 7.858173 3.226078 9.001772 1.533282 0.000000 3.941430 2.027969 2.143993 1.106256 3.119447 2.908189 4.357059 2.183822 3.279943 3.053547 5.039034 5.383739 6.440788 6.715189 2.668547 7.170740 4.545926 5.323284 0.000000 5.540072 3.780136 2.086942 1.105812 2.468566 3.391369 4.496781 2.171528 2.989171 4.131578 4.695394 5.756987 6.044343 6.902440 4.236165 7.029281 6.291167 7.088746 1.791270 0.000000 6.164256 4.954978 2.121246 3.434954 1.101516 2.604751 2.480959 4.474522 2.176980 3.947231 2.603318 3.372569 3.550062 4.146122 4.873395 4.224011 7.311481 7.685661 4.057416 3.508952 0.000000 6.596925 5.031952 2.120928 2.692479 1.107665 3.317757 3.716994 3.732915 2.188609 4.584432 3.576618 4.900018 4.675904 5.751464 5.225778 5.661923 7.602549 8.174709 3.491687 2.243890 1.781209 0.000000 5.341946 4.593246 2.795118 2.199047 3.794734 3.396120 4.195320 1.105334 4.961549 3.933973 4.032364 5.559485 5.292472 6.533603 4.411638 6.426576 6.355487 7.508675 3.110076 2.522236 4.394923 3.574940 0.000000 3.646886 3.312217 2.830468 2.201425 4.246466 2.894881 4.021846 1.102877 5.151034 2.759678 4.401139 5.150676 5.713858 6.311997 2.932423 6.554904 4.633530 5.873847 2.554017 3.102118 4.838204 4.465355 1.789881 0.000000 4.940780 3.947570 3.464096 2.173145 4.559546 4.135850 5.333732 1.105318 5.278511 4.251055 5.527509 6.586345 6.872981 7.752456 4.109964 7.880965 5.578355 6.802696 2.498194 2.501701 5.408796 4.441829 1.793114 1.783642 0.000000 6.010851 3.882266 2.793051 2.870524 2.204383 3.860224 4.800569 4.399254 1.104048 4.624133 5.349946 5.644324 6.540951 6.783312 4.612405 7.179490 6.607427 6.860514 2.781962 2.542459 3.104594 2.561404 4.861527 5.005735 4.825696 0.000000 5.553416 3.813361 2.793463 3.584170 2.192522 3.268037 3.910450 5.046176 1.103931 4.002988 4.734158 4.374954 5.765372 5.472972 4.230953 6.087543 6.297797 6.302275 3.485996 3.711978 2.524432 3.106544 5.487156 5.344973 5.733983 1.784481 0.000000 7.134110 5.264724 3.468261 4.127126 2.188403 4.351602 4.758222 5.579217 1.105964 5.391700 5.112848 5.418563 6.021486 6.281477 5.745337 6.554338 7.904066 8.017833 4.323024 3.772748 2.515972 2.516809 5.777046 6.160265 6.191565 1.790446 1.794421 0.000000 2.404530 3.346242 3.419935 4.090384 4.616014 2.129933 2.609652 4.142593 5.308300 1.093010 3.768382 2.765489 4.721519 3.969744 2.145781 4.808870 3.878311 4.528249 4.116422 5.140800 4.609532 5.440309 4.574878 3.356259 5.028177 5.660783 4.873548 6.279746 0.000000 6.157516 5.682614 2.744249 3.735864 3.001803 2.742675 2.175611 3.788452 4.524048 3.917836 1.096377 3.435112 2.180473 3.919345 5.162068 3.445066 7.522114 8.298438 4.689412 4.050932 2.667433 3.049087 3.195960 3.947512 4.823335 5.123798 4.885499 5.042233 4.214693 0.000000 4.416807 4.687755 3.943781 5.199852 4.395890 2.735172 2.173173 5.779158 4.884299 2.785799 3.434938 1.095607 3.919288 2.181593 3.871207 3.444664 5.686033 5.744707 5.323722 6.001037 3.886641 5.387422 6.023034 5.331301 6.790585 5.636586 4.224790 5.552375 2.504945 4.335459 0.000000 7.969206 7.850375 5.052398 6.213260 4.965302 4.716775 3.451550 6.247810 6.338840 5.751492 2.174562 3.919485 1.095796 3.440096 7.160727 2.180974 9.423669 10.057557 7.113321 6.490899 4.172897 5.035354 5.578126 6.263811 7.276744 7.166710 6.561910 6.580979 5.675669 2.509654 5.015042 0.000000 6.708424 7.161500 5.796285 7.193213 5.920724 4.712800 3.450380 7.623681 6.607971 5.044913 3.918869 2.175635 3.440453 1.095720 6.290063 2.179809 8.027335 8.072230 7.549153 7.863107 5.048271 6.723247 7.565383 7.216378 8.708939 7.548594 6.091221 6.988515 4.544644 5.015050 2.510506 4.347928 0.000000 8.194253 8.440343 6.217040 7.590458 6.145163 5.446667 3.943163 7.812882 7.202428 6.181247 3.442763 3.443534 2.182851 2.181641 7.604705 1.095794 9.635555 9.970175 8.259783 8.060265 5.163848 6.588115 7.398728 7.589137 8.909708 8.175577 7.054184 7.423477 5.807000 4.351515 4.351456 2.514710 2.513774 0.000000 2.120200 2.406814 5.436025 4.889030 6.649832 5.120102 6.443017 4.976876 6.577892 3.992062 7.558177 6.830213 8.798325 8.183535 2.589227 9.079592 1.104725 2.185597 4.011240 5.767766 7.278549 7.320674 6.025240 4.378753 4.988612 6.181541 6.161206 7.646871 4.400425 7.576230 6.243698 9.672276 8.663076 10.124528 0.000000 2.051608 3.737267 6.396275 6.078979 7.712991 5.729667 6.804053 5.905256 7.836766 4.383601 7.934626 6.961815 9.019606 8.179431 3.301005 9.133879 1.102688 2.196306 5.390051 7.080251 8.162598 8.445669 6.824338 5.043974 6.039966 7.618560 7.327935 8.917522 4.339311 8.090437 6.326352 9.914223 8.527201 10.101076 1.809753 0.000000 3.445181 4.105286 7.198269 6.982600 8.214305 6.657086 7.757128 7.322835 7.860133 5.454581 9.069171 7.707193 10.152308 8.958041 4.200870 10.107914 2.176171 1.106436 6.058277 7.845727 8.674340 9.068543 8.340049 6.692240 7.460409 7.588407 7.147183 8.827078 5.606117 9.333341 6.836320 11.146067 9.149434 11.074694 2.546507 2.542549 0.000000 2.729007 4.011430 6.629878 6.755750 7.651135 5.795240 6.642210 7.085761 7.476565 4.534822 7.996930 6.359561 8.930552 7.501254 3.632611 8.717466 2.185106 1.104109 6.015968 7.726462 7.904366 8.600711 7.979216 6.335604 7.472453 7.454612 6.668202 8.437034 4.417437 8.427970 5.431089 9.961770 7.585867 9.621721 3.104448 2.548496 1.791695 0.000000 2.791175 2.838833 5.737836 5.726713 6.612806 5.224849 6.306238 6.340255 6.184455 4.185506 7.653869 6.255196 8.738933 7.545117 3.024581 8.696429 2.179156 1.102926 4.837138 6.563057 7.026282 7.529092 7.316263 5.824940 6.652011 6.012967 5.406691 7.122268 4.502922 7.961492 5.379036 9.750714 7.779753 9.682319 2.509574 3.106955 1.790440 1.795915 0.000000 C15H21NO2 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 0 226.16599999999988 AuxInfo=1/0/N:8,9,18,4,5,17,16,13,14,11,12,10,7,6,15,3,2,1/E:(1,2)(4,5)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:39OO1NCCC3C3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s6;s4;s5;s6;s7;s7;s11;s12;s1s2s10;s13s14;s1;s17;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5463570 0.2528981 0.2071038 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= 11325 NPrTT= 57057 LenC2= 10202 LenP2D= 32582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 9.60D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 218 218 218 218 218 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -787.971141894139 -787.972051715422 -0.000909821283 -788.172168807135 -0.200117091712 -787.515794380741 0.656374426394 -788.295012136074 -0.779217755333 -788.342427631382 -0.047415495307 -788.344728049512 -0.002300418130 -788.344853735094 -0.000125685582 -788.344972721179 -0.000118986085 -788.344979719034 -0.000006997855 -788.345088042676 -0.000108323642 -788.345087761755 0.000000280921 -788.345088354314 -0.000000592559 -788.345088434699 -0.000000080385 -788.345088481704 -0.000000047005 -788.345088483510 -0.000000001806 -788.345088483610 -0.000000000100 -788.345088483649 -0.000000000038 -788.345088483645 0.000000000003 -788.345088484 19 7.842924687642e+02 -4.473575579172e+03 1.582158928385e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082069. IVT= 169516 IEndB= 169516 NGot= 939524096 MDV= 632986700 LenX= 632986700 LenY= 632936975 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311923963. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 5.58D+02 1.50D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.46D+02 1.87D+00. 117 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 4.18D-01 6.69D-02. 117 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 1.39D-04 7.66D-04. 64 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 1.11D-08 7.68D-06. 4 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 6.55D-13 5.80D-08. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 3.84D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 538 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.837 -0.632 186.872 -2.750 -7.531 129.813 440.247 16.508 359.002 -14.348 -14.590 214.590 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3095.500S Sun Dec 3 08:00:22 2017 -18.77397 -18.73012 -14.02761 -9.99966 -9.95479 -9.93575 -9.93375 -9.92241 -9.91740 -9.91469 -9.91400 -9.91325 -9.91298 -9.91131 -9.88694 -9.88686 -9.88068 -9.87854 -0.97046 -0.89511 -0.86753 -0.78394 -0.72336 -0.69553 -0.68602 -0.68135 -0.66666 -0.64898 -0.59823 -0.57327 -0.56016 -0.55016 -0.54590 -0.50517 -0.47425 -0.46086 -0.44669 -0.43856 -0.41814 -0.40848 -0.40586 -0.39967 -0.39632 -0.38443 -0.37973 -0.37532 -0.37152 -0.35729 -0.34627 -0.34342 -0.33726 -0.33433 -0.32480 -0.32202 -0.31912 -0.31508 -0.30864 -0.30578 -0.30338 -0.29594 -0.27118 -0.26174 -0.23355 -0.22799 -0.22111 -0.20192 -0.17505 -0.07569 -0.04504 -0.02662 0.04880 0.07682 0.08303 0.08621 0.08926 0.09524 0.10529 0.11221 0.11702 0.11859 0.12469 0.12864 0.13106 0.13685 0.14230 0.15032 0.15613 0.15765 0.16849 0.17039 0.17126 0.17690 0.17962 0.18170 0.18635 0.18762 0.19856 0.20529 0.20751 0.21437 0.21481 0.21691 0.22863 0.23118 0.24958 0.25318 0.26139 0.26530 0.27268 0.27491 0.28247 0.28453 0.29261 0.29593 0.29907 0.30237 0.31827 0.32345 0.33457 0.33901 0.34880 0.35217 0.35360 0.36150 0.37057 0.37719 0.37901 0.38539 0.39673 0.40257 0.40977 0.41683 0.42057 0.42870 0.43576 0.43689 0.44065 0.45968 0.46826 0.48759 0.49576 0.49669 0.51087 0.53275 0.53986 0.54858 0.56199 0.57552 0.58929 0.60473 0.61847 0.61996 0.63500 0.66321 0.66589 0.71761 0.73047 0.74911 0.77781 0.80014 0.82190 0.82961 0.85332 0.86809 0.87973 0.90212 0.90557 0.90925 0.91873 0.93606 0.94626 0.96236 0.96852 0.97606 1.00490 1.02675 1.03170 1.03795 1.05648 1.07472 1.09498 1.09633 1.10094 1.10637 1.11308 1.11690 1.13610 1.14527 1.15417 1.16790 1.18078 1.20354 1.23084 1.24586 1.25885 1.28271 1.31075 1.32128 1.38142 1.42639 1.49568 1.53843 1.73283 1.78225 22.29684 22.45311 22.50722 22.52455 22.53780 22.55413 22.56584 22.60338 22.62972 22.63267 22.65007 22.66117 22.67833 22.73543 22.77206 31.55590 41.54248 41.59306 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 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 H H H -0.292026 -0.307344 -0.177154 -0.375578 -0.383418 0.374861 0.268560 -0.683574 -0.658059 -0.493575 -0.377528 -0.389880 -0.232280 -0.224954 0.237149 -0.235714 -0.259450 -0.670171 0.300864 0.195827 0.248439 0.208464 0.206581 0.248038 0.217715 0.231278 0.232404 0.211926 0.255745 0.248043 0.263339 0.228937 0.228733 0.231075 0.226233 0.215296 0.209296 0.222368 0.249531 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 O O N C C C C C C C C C C C C C C C -0.292026 -0.307344 -0.177154 0.121114 0.073485 0.374861 0.268560 -0.011241 0.017549 -0.237830 -0.129485 -0.126541 -0.003343 0.003779 0.237149 -0.004638 0.182079 0.011025 0.00000 9.82141394e-01 3.14751156e-01 8.92574510e-02 2.51837360e+02 -6.31835815e-01 1.86872184e+02 -2.74957861e+00 -7.53050258e+00 1.29813175e+02 -7.8932 0.0001 0.0004 0.0006 2.8093 5.1277 32.1799 45.0775 46.3744 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 32.1166 45.0360 46.3639 56.0250 67.0955 82.0194 89.3977 99.3460 114.8330 167.1459 171.0194 205.9410 215.4839 227.3434 247.6765 261.6341 291.8133 304.3416 312.2750 339.2258 387.8873 410.9128 426.1365 461.1371 477.0296 527.9820 613.1093 616.9333 654.9856 674.4091 696.6870 708.8935 711.0743 772.9530 787.2208 795.9308 802.7694 812.0415 830.4431 861.6395 885.7524 919.4041 938.5101 941.9924 984.8503 989.4385 999.1643 1003.5896 1024.8422 1027.9049 1065.6523 1076.0455 1079.7431 1090.9211 1094.3616 1096.8568 1124.4126 1154.6938 1172.1697 1183.6677 1189.4703 1207.4079 1265.7403 1282.0109 1298.5039 1313.1934 1316.8377 1342.3012 1353.8396 1359.9550 1377.5880 1385.5289 1387.8396 1390.4229 1430.9660 1437.3553 1455.2097 1462.1038 1466.3123 1466.9304 1468.9191 1476.6351 1484.7726 1485.1407 1485.1980 1498.0190 1568.3167 1588.1504 1588.7567 1607.4050 2978.3988 2986.0149 2987.2799 2988.3163 2990.1705 3020.9657 3040.3988 3073.9898 3081.3000 3081.7214 3085.1974 3085.8916 3096.6453 3101.6893 3112.5447 3123.1884 3130.2287 3141.4305 3150.7089 3165.0042 3166.7663 3.5512 3.7678 2.8851 3.2998 3.0974 3.5241 3.3319 3.4355 3.3240 2.7256 2.3680 1.4130 1.2943 1.4177 2.2504 5.1048 3.2957 2.8101 3.4146 3.6450 2.9137 2.8904 3.1572 2.7983 3.3557 3.3735 6.3856 5.7744 4.9199 4.6410 3.5177 1.9378 3.6534 1.8410 1.8360 1.1886 1.1773 1.4576 1.7571 1.2465 3.0880 2.3702 2.0409 1.7690 1.4922 4.5447 1.3489 3.0125 2.7719 2.7036 2.0750 2.8832 1.6064 2.2447 2.0573 1.7846 2.1251 1.6819 1.0541 1.2473 2.2774 2.0677 2.0007 1.1118 1.3449 1.3140 1.2042 1.2573 1.3154 1.3281 7.3514 1.2351 1.2182 1.2081 2.1323 1.7934 1.1323 1.0459 1.0718 1.0464 1.0734 2.0345 1.0695 1.0560 1.0585 1.3992 6.3118 6.3694 5.8842 6.0962 1.0623 1.0377 1.0362 1.0363 1.0641 1.0589 1.1001 1.0974 1.0999 1.0987 1.0982 1.1024 1.0994 1.1010 1.1045 1.0849 1.0874 1.0921 1.0963 1.1000 1.0900 0.0022 0.0045 0.0037 0.0061 0.0082 0.0140 0.0157 0.0200 0.0258 0.0449 0.0408 0.0353 0.0354 0.0432 0.0813 0.2059 0.1654 0.1534 0.1962 0.2471 0.2583 0.2875 0.3378 0.3506 0.4499 0.5541 1.4142 1.2949 1.2436 1.2437 1.0060 0.5737 1.0884 0.6480 0.6704 0.4436 0.4470 0.5663 0.7140 0.5453 1.4274 1.1805 1.0591 0.9248 0.8527 2.6214 0.7934 1.7877 1.7153 1.6831 1.3883 1.9669 1.1034 1.5740 1.4516 1.2650 1.5830 1.3213 0.8533 1.0296 1.8984 1.7760 1.8885 1.0766 1.3360 1.3351 1.2303 1.3348 1.4205 1.4472 8.2197 1.3970 1.3824 1.3761 2.5726 2.1830 1.4128 1.3173 1.3577 1.3266 1.3645 2.6137 1.3891 1.3723 1.3757 1.8500 9.1468 9.4652 8.7508 9.2802 5.5520 5.4516 5.4479 5.4523 5.6054 5.6937 5.9914 6.1095 6.1530 6.1478 6.1588 6.1851 6.2115 6.2407 6.3045 6.2347 6.2777 6.3502 6.4120 6.4919 6.4403 0.7359 1.7493 0.1452 0.3214 0.7597 1.0330 0.6389 2.1560 0.5137 3.5149 1.5848 0.9136 0.0426 0.8548 0.2344 1.4053 2.4878 4.2146 5.0866 14.3268 9.5792 0.0386 1.5401 2.6827 19.9362 4.4313 2.5551 5.9169 2.3646 16.6944 7.0304 43.5923 2.5846 91.1492 19.6164 4.8477 1.9645 7.0552 28.3288 1.3862 17.6057 26.1831 0.7729 3.8799 1.5119 0.6531 0.2094 0.9081 58.6196 58.7542 11.5089 385.4742 6.7351 54.9312 15.8455 12.0841 186.7038 9.5164 0.0090 7.3541 19.4389 2.0266 68.9176 3.6090 21.1664 2.3170 8.1798 7.2822 6.5204 14.8820 0.3339 26.0203 15.2293 31.3556 5.1731 6.1274 29.4752 11.8452 25.2668 24.1491 16.3957 30.5807 1.0132 20.0215 0.6374 69.3035 251.0128 147.7674 267.6451 0.0498 21.7688 24.2015 29.8526 34.9199 65.2349 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