Gaussian 09 GINC-KIMIK2120 CBGUSER 000146074 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 270.17549999999983 0 1 AuxInfo=1/0/N:12,13,20,21,17,19,15,7,9,8,6,11,14,18,10,16,5,2,4,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3/rA:42OOOONCCCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s5s6;s5;s1s6;s1;s10;s8;s8;s11;s10;s3s14;s11;s4s15s16;s14;s17;s19s20;s6;s7;s7;s8;s9;s9;s5;s12;s12;s12;s13;s13;s13;s15;s2;s17;s19;s20;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1698.inp" -scrdir="/scratch/" chk=000146074.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000146074 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 19 19 20 20 21 9 10 6 36 16 41 18 42 7 8 28 7 9 22 23 24 12 13 25 26 27 11 15 14 17 29 30 31 32 33 34 16 19 18 35 18 20 37 21 38 21 39 40 1.4246 1.3659 1.4305 0.9727 1.3672 0.97 1.3628 0.9729 1.4566 1.4566 1.0195 1.5304 1.5271 1.096 1.0946 1.0981 1.5261 1.5254 1.0976 1.0971 1.0966 1.4043 1.3953 1.4153 1.4044 1.0953 1.096 1.0956 1.0946 1.0966 1.0961 1.4045 1.4043 1.3917 1.0862 1.3951 1.3952 1.0878 1.3951 1.0863 1.3917 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 9 6 16 18 7 7 8 2 2 2 7 7 9 5 5 5 6 6 23 5 5 5 12 12 13 1 1 1 6 6 26 1 1 11 10 10 14 8 8 8 29 29 30 8 8 8 32 32 33 11 11 16 10 10 18 3 3 14 11 11 20 4 4 15 14 14 21 17 17 21 19 19 20 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 10 36 41 42 8 28 28 7 9 22 9 22 22 6 23 24 23 24 24 12 13 25 13 25 25 6 26 27 26 27 27 11 15 15 14 17 17 29 30 31 30 31 31 32 33 34 33 34 34 16 19 19 18 35 35 14 18 18 20 37 37 15 16 16 21 38 38 21 39 39 20 40 40 116.9028 107.7325 110.1942 108.3066 110.9659 109.8586 109.8602 108.1778 108.6794 106.9832 113.2956 110.0667 109.427 112.0796 112.5198 110.3819 107.1001 108.2973 106.1819 110.2869 109.4469 109.8158 111.0549 107.417 108.7806 108.8467 112.5605 108.1369 108.3999 109.2105 109.6395 121.3739 117.9503 120.6758 119.282 121.4442 119.2739 110.7724 111.423 111.0116 107.8881 107.5997 107.9911 112.7255 110.1306 111.9776 105.7671 108.9806 106.9158 119.2715 119.2752 121.4533 120.043 122.441 117.4796 120.8028 118.5203 120.6769 120.6784 121.1372 118.1844 119.3124 120.6368 120.0508 120.6834 122.4827 116.826 120.047 119.9413 120.0117 120.0422 119.9851 119.9722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 10 10 10 9 9 36 36 36 41 41 42 42 8 8 8 28 28 28 7 7 7 28 28 28 2 2 2 9 9 9 22 22 22 2 2 2 7 7 7 22 22 22 5 5 5 13 13 13 25 25 25 5 5 5 12 12 12 25 25 25 1 1 15 15 1 1 11 11 10 10 17 17 10 10 14 14 11 11 19 19 11 11 16 16 10 10 35 35 3 3 14 14 11 11 37 37 14 14 38 38 17 17 39 39 1 1 1 1 1 2 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 9 9 9 10 10 6 6 6 16 16 18 18 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 16 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 6 26 27 11 15 7 9 22 14 18 15 16 6 23 24 6 23 24 12 13 25 12 13 25 5 23 24 5 23 24 5 23 24 1 26 27 1 26 27 1 26 27 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 17 14 17 18 35 18 35 16 19 16 19 20 37 20 37 3 18 3 18 21 38 21 38 4 16 4 16 4 15 4 15 21 39 21 39 20 40 20 40 19 40 19 40 -150.7003 -30.5031 90.7666 149.9956 -30.0043 -64.5796 58.8151 176.8729 30.6948 -149.3319 -179.974 0.0057 177.596 -61.6273 56.79 55.9135 176.6901 -64.8926 179.555 57.095 -62.2546 -58.7633 178.7766 59.427 -177.3403 58.7957 -55.3358 62.1026 -61.7614 -175.8929 -60.773 175.363 61.2315 -61.6659 175.5971 56.1904 58.6066 -64.1304 176.4628 -178.165 59.098 -60.3087 178.6313 -61.2547 59.1517 -59.8586 60.2553 -179.3382 58.9783 179.0923 -60.5012 -74.6395 167.502 48.6785 163.3601 45.5015 -73.3219 45.3465 -72.5121 168.6645 -179.9964 0.006 0.0036 -179.9941 179.9955 -2.2544 -0.0044 177.7457 0.0008 -180.0 179.9985 -0.0023 -179.9988 -0.0597 0.0036 179.9427 179.9684 -0.0043 -0.0309 179.9964 0.0003 -178.9385 179.9995 1.0607 179.9806 0.0008 2.1209 -177.8589 0.0507 -179.9698 -179.976 0.0036 -0.0028 179.9044 -179.9437 -0.0364 0.0005 -179.7526 178.9974 -0.7557 0.0007 179.7539 -179.9064 -0.1533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 230 252 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 42 42 42 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= 14196 NPrTT= 72135 LenC2= 12592 LenP2D= 39767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.28D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00315 0.00414 0.00442 0.00514 0.00650 0.00985 0.01223 0.01968 0.01988 0.02001 0.02024 0.02078 0.02088 0.02092 0.02095 0.02109 0.02122 0.02161 0.02166 0.02169 0.02177 0.02181 0.02182 0.02190 0.02212 0.02326 0.04327 0.04479 0.04617 0.04843 0.05087 0.05497 0.05539 0.05583 0.05640 0.05694 0.05733 0.05946 0.06341 0.07465 0.09109 0.11073 0.12161 0.12804 0.13478 0.15263 0.15805 0.15985 0.15989 0.15999 0.16000 0.16002 0.16009 0.16019 0.16048 0.16064 0.16130 0.16253 0.16774 0.17038 0.17131 0.17819 0.20931 0.21378 0.21999 0.22525 0.23194 0.23426 0.24264 0.24520 0.24716 0.24993 0.24997 0.25070 0.26103 0.29462 0.29639 0.29968 0.30593 0.32645 0.33848 0.33911 0.33973 0.34070 0.34128 0.34134 0.34139 0.34173 0.34209 0.34262 0.34372 0.34573 0.35080 0.35249 0.35259 0.35270 0.35546 0.37316 0.37514 0.38725 0.39797 0.41319 0.41480 0.42214 0.43768 0.44307 0.44669 0.45641 0.45804 0.45845 0.46660 0.46829 0.48193 0.50104 0.52237 0.52844 0.52915 0.53385 0.53741 RFO step: Lambda=-2.88596515D-08. 1 2 3 0.00177023 0.00000125 0.00000000 0.00000065 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.79748 2.65000 2.77973 1.87646 2.69093 1.86614 2.64026 1.87969 2.79536 2.81890 1.94525 2.92736 2.89502 2.08982 2.08759 2.10391 2.91396 2.91912 2.11453 2.09047 2.09193 2.72917 2.64151 2.73993 2.70131 2.08668 2.08963 2.09253 2.08820 2.08981 2.08828 2.70103 2.71182 2.68881 2.06301 2.64554 2.64287 2.06669 2.64067 2.07343 2.70035 2.06931 2.07016 2.06054 1.86806 1.94706 1.88619 2.03776 1.94173 1.93520 1.93720 1.93451 1.82820 1.95848 1.90975 1.89044 1.93182 1.89750 1.98718 1.89462 1.87837 1.87158 1.89517 1.92836 1.93331 1.93447 1.88494 1.88738 1.84243 1.92260 1.90387 1.91700 1.93526 1.94026 2.01186 2.15609 2.11523 2.07258 2.13141 2.07917 1.93241 1.92121 1.94445 1.89099 1.88201 1.89123 1.95359 1.92962 1.91805 1.88035 1.88126 1.89939 2.07189 2.07124 2.14005 2.08426 2.14512 2.05377 2.17324 1.99989 2.10900 2.11132 2.06705 2.10480 2.06216 2.10837 2.11262 2.10948 2.09500 2.07829 2.09437 2.09823 2.09054 2.10057 2.09301 2.08954 3.12905 -1.08557 1.04859 -3.14137 0.00423 -1.37083 0.81788 2.85308 0.56981 -2.62088 -3.13754 -0.00544 -2.70870 -0.62918 1.45588 1.32942 -2.87425 -0.78919 -2.83755 1.32066 -0.77044 -0.58934 -2.71432 1.47777 -2.97092 1.23101 -0.78930 1.13705 -0.94420 -2.96451 -0.96182 -3.04307 1.21981 -1.00190 -3.07419 1.05762 1.17479 -0.89749 -3.04887 -2.99836 1.21254 -0.93883 -3.10926 -1.01886 1.07959 -0.98802 1.10237 -3.08236 1.07649 -3.11630 -1.01784 -0.98259 -3.07901 1.10715 -3.08421 1.10256 -0.99447 1.13595 -0.96047 -3.05750 -3.13829 -0.00561 -0.00059 3.13209 -3.12648 0.00548 0.01935 -3.13188 -0.03065 3.11409 3.11958 -0.01886 -3.12970 0.00579 0.00295 3.13844 3.13361 0.04401 -0.01127 -3.10087 0.02127 -3.08909 -3.11703 0.05579 3.12569 -0.00638 -0.00677 -3.13884 0.03102 -3.12035 3.12551 -0.02586 0.01109 -3.14093 -3.12427 0.00690 -0.00753 -3.13671 3.10313 -0.02605 -0.00892 3.12028 -3.14014 -0.01094 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 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 0.00001 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0.00016 0.00016 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00005 -0.00033 -0.00036 -0.00032 -0.00033 -0.00036 -0.00032 -0.00032 -0.00034 -0.00031 0.00019 0.00019 -0.00013 -0.00013 -0.00025 -0.00012 0.00010 0.00023 0.00006 0.00003 0.00006 0.00004 -0.00002 -0.00005 -0.00002 -0.00005 -0.00006 0.00005 -0.00003 0.00007 -0.00002 0.00006 -0.00005 0.00004 0.00009 0.00001 -0.00003 -0.00012 -0.00007 0.00002 -0.00017 -0.00008 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00004 -0.00009 -0.00004 0.00002 -0.00003 0.00004 -0.00001 0.00006 -0.00004 -0.00008 0.00000 -0.00003 0.00001 -0.00005 0.00000 -0.00001 -0.00013 -0.00003 0.00004 -0.00001 0.00002 -0.00002 -0.00001 0.00004 0.00002 0.00003 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00005 -0.00002 0.00003 0.00001 0.00001 0.00004 0.00000 0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00007 0.00002 0.00009 0.00016 0.00016 0.00011 -0.00017 0.00007 0.00010 0.00006 -0.00002 -0.00004 0.00018 0.00010 -0.00001 -0.00009 -0.00011 -0.00009 0.00004 0.00005 0.00008 -0.00006 -0.00006 -0.00005 0.00007 -0.00005 -0.00004 0.00005 0.00002 -0.00004 0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00004 0.00000 0.00004 0.00003 -0.00001 -0.00003 0.00006 -0.00006 0.00006 0.00001 -0.00002 -0.00005 0.00002 0.00001 -0.00003 0.00004 -0.00002 -0.00002 -0.00004 0.00005 -0.00001 0.00000 0.00004 -0.00004 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00003 0.00003 0.00009 0.00016 0.00005 0.00003 0.00021 -0.00110 -0.00109 -0.00105 0.00147 0.00133 -0.00010 -0.00005 0.00232 0.00238 0.00233 0.00187 0.00193 0.00188 -0.00080 -0.00078 -0.00080 -0.00032 -0.00030 -0.00032 -0.00045 -0.00062 -0.00041 -0.00046 -0.00064 -0.00043 -0.00044 -0.00061 -0.00040 0.00018 0.00018 0.00019 0.00006 0.00006 0.00007 0.00005 0.00005 0.00006 -0.00019 -0.00017 -0.00018 -0.00014 -0.00012 -0.00013 -0.00027 -0.00025 -0.00026 0.00032 0.00031 0.00038 0.00028 0.00026 0.00033 0.00041 0.00040 0.00047 0.00008 0.00007 -0.00009 -0.00010 -0.00013 -0.00005 0.00006 0.00014 0.00003 0.00003 0.00004 0.00004 -0.00001 -0.00004 -0.00002 -0.00005 -0.00009 0.00006 -0.00009 0.00006 -0.00003 0.00003 -0.00003 0.00003 0.00008 0.00003 0.00001 -0.00005 -0.00001 0.00005 -0.00014 -0.00009 -0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00003 -0.00006 -0.00003 0.00002 -0.00001 0.00005 0.00002 2.79755 2.64996 2.77965 1.87647 2.69090 1.86615 2.64021 1.87969 2.79535 2.81877 1.94522 2.92740 2.89501 2.08984 2.08757 2.10390 2.91400 2.91914 2.11456 2.09046 2.09196 2.72919 2.64152 2.73994 2.70130 2.08669 2.08962 2.09255 2.08821 2.08983 2.08829 2.70108 2.71180 2.68884 2.06303 2.64554 2.64291 2.06669 2.64070 2.07342 2.70034 2.06932 2.07017 2.06057 1.86799 1.94708 1.88628 2.03791 1.94190 1.93531 1.93702 1.93459 1.82830 1.95854 1.90973 1.89040 1.93201 1.89759 1.98717 1.89454 1.87826 1.87149 1.89521 1.92841 1.93338 1.93441 1.88488 1.88733 1.84250 1.92254 1.90383 1.91705 1.93528 1.94022 2.01190 2.15608 2.11520 2.07257 2.13141 2.07916 1.93237 1.92121 1.94449 1.89102 1.88200 1.89120 1.95365 1.92955 1.91811 1.88036 1.88123 1.89933 2.07191 2.07125 2.14002 2.08430 2.14510 2.05375 2.17319 1.99994 2.10900 2.11132 2.06709 2.10476 2.06217 2.10839 2.11259 2.10948 2.09501 2.07828 2.09437 2.09819 2.09058 2.10057 2.09298 2.08957 3.12914 -1.08542 1.04864 -3.14134 0.00443 -1.37193 0.81678 2.85203 0.57128 -2.61954 -3.13764 -0.00550 -2.70638 -0.62680 1.45821 1.33129 -2.87232 -0.78732 -2.83835 1.31988 -0.77124 -0.58966 -2.71462 1.47745 -2.97138 1.23039 -0.78971 1.13658 -0.94484 -2.96493 -0.96226 -3.04368 1.21941 -1.00172 -3.07401 1.05781 1.17485 -0.89744 -3.04880 -2.99831 1.21258 -0.93878 -3.10945 -1.01903 1.07942 -0.98816 1.10225 -3.08248 1.07622 -3.11655 -1.01810 -0.98227 -3.07870 1.10752 -3.08393 1.10282 -0.99414 1.13636 -0.96007 -3.05703 -3.13820 -0.00553 -0.00069 3.13199 -3.12660 0.00543 0.01941 -3.13174 -0.03062 3.11413 3.11962 -0.01882 -3.12971 0.00575 0.00293 3.13840 3.13352 0.04407 -0.01135 -3.10081 0.02124 -3.08906 -3.11706 0.05582 3.12577 -0.00635 -0.00676 -3.13888 0.03101 -3.12030 3.12537 -0.02595 0.01107 -3.14097 -3.12426 0.00689 -0.00753 -3.13668 3.10306 -0.02608 -0.00890 3.12027 -3.14009 -0.01092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.008823 0.001770 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.015387e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 19 19 20 20 21 9 10 6 36 16 41 18 42 7 8 28 7 9 22 23 24 12 13 25 26 27 11 15 14 17 29 30 31 32 33 34 16 19 18 35 18 20 37 21 38 21 39 40 1.4804 1.4023 1.471 0.993 1.424 0.9875 1.3972 0.9947 1.4792 1.4917 1.0294 1.5491 1.532 1.1059 1.1047 1.1133 1.542 1.5447 1.119 1.1062 1.107 1.4442 1.3978 1.4499 1.4295 1.1042 1.1058 1.1073 1.105 1.1059 1.1051 1.4293 1.435 1.4229 1.0917 1.4 1.3985 1.0936 1.3974 1.0972 1.429 1.095 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 9 6 16 18 7 7 8 2 2 2 7 7 9 5 5 5 6 6 23 5 5 5 12 12 13 1 1 1 6 6 26 1 1 11 10 10 14 8 8 8 29 29 30 8 8 8 32 32 33 11 11 16 10 10 18 3 3 14 11 11 20 4 4 15 14 14 21 17 17 21 19 19 20 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 10 36 41 42 8 28 28 7 9 22 9 22 22 6 23 24 23 24 24 12 13 25 13 25 25 6 26 27 26 27 27 11 15 15 14 17 17 29 30 31 30 31 31 32 33 34 33 34 34 16 19 19 18 35 35 14 18 18 20 37 37 15 16 16 21 38 38 21 39 39 20 40 40 118.0605 107.0319 111.5584 108.0706 116.7549 111.2532 110.8785 110.9933 110.8394 104.7483 112.2125 109.4207 108.3145 110.6852 108.7187 113.8569 108.554 107.6227 107.2339 108.5851 110.4867 110.7704 110.8369 107.9989 108.1387 105.5634 110.1567 109.0834 109.836 110.882 111.1689 115.271 123.5351 121.1935 118.7501 122.1206 119.1274 110.7188 110.0772 111.4088 108.3458 107.831 108.3595 111.9322 110.5589 109.8961 107.7359 107.788 108.8268 118.7108 118.6733 122.6156 119.4191 122.9065 117.6722 124.5174 114.5853 120.8371 120.9699 118.4332 120.596 118.1531 120.8007 121.0439 120.8645 120.0347 119.0771 119.9983 120.2198 119.7792 120.3538 119.9206 119.7218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 10 10 10 9 9 36 36 36 41 41 42 42 8 8 8 28 28 28 7 7 7 28 28 28 2 2 2 9 9 9 22 22 22 2 2 2 7 7 7 22 22 22 5 5 5 13 13 13 25 25 25 5 5 5 12 12 12 25 25 25 1 1 15 15 1 1 11 11 10 10 17 17 10 10 14 14 11 11 19 19 11 11 16 16 10 10 35 35 3 3 14 14 11 11 37 37 14 14 38 38 17 17 39 1 1 1 1 1 2 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 9 9 9 10 10 6 6 6 16 16 18 18 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 16 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 6 26 27 11 15 7 9 22 14 18 15 16 6 23 24 6 23 24 12 13 25 12 13 25 5 23 24 5 23 24 5 23 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17549999999983 AuxInfo=1/0/N:12,13,20,21,17,19,15,7,9,8,6,11,14,18,10,16,5,2,4,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3/rA:42OOOONCCCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s5s6;s5;s1s6;s1;s10;s8;s8;s11;s10;s3s14;s11;s4s15s16;s14;s17;s19s20;s6;s7;s7;s8;s9;s9;s5;s12;s12;s12;s13;s13;s13;s15;s2;s17;s19;s20;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.810682 0.000000 5.520496 8.320362 0.000000 4.743258 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13213 0.85957 0.92860 0.89017 1.04949 1.23391 1.20895 0.22954 0.35629 0.39363 1.13227 0.85954 0.94118 0.90329 1.23057 1.24651 0.99232 0.43022 0.44455 0.25074 1.13216 0.85962 0.93645 0.88567 1.04954 1.24210 1.21035 0.25968 0.43095 0.44102 1.13223 0.85950 0.94621 0.88496 1.11426 1.16767 1.20439 0.29728 0.39104 0.41525 1.15936 0.83093 0.83619 0.77910 1.19317 0.93010 0.93392 0.40611 0.11159 0.10520 1.17438 0.81394 0.74061 0.57088 0.91028 0.92802 0.73236 0.11802 0.13524 0.04726 1.17426 0.81416 0.73171 0.63130 0.94997 0.90132 0.81492 0.22040 0.11348 0.06719 1.17433 0.81418 0.73578 0.50909 0.91520 0.80360 0.88775 0.14255 0.02058 0.01309 1.17432 0.81411 0.74673 0.60687 0.83295 0.85430 0.94017 0.04470 0.10218 0.17711 1.17431 0.81381 0.77109 0.27049 0.79561 0.95252 0.83343 0.01965 -0.03785 0.18369 1.17419 0.81373 0.75165 0.42504 0.90203 0.91289 0.86137 -0.14860 -0.02916 0.07797 1.17423 0.81426 0.72740 0.68242 0.93085 0.92072 0.87239 0.23412 0.23215 0.13576 1.17421 0.81428 0.72730 0.68309 0.91355 0.90113 0.91421 0.20488 0.20189 0.19564 1.17421 0.81377 0.75148 0.39778 0.89917 0.91635 0.85403 -0.20864 -0.08182 0.05085 1.17420 0.81404 0.74147 0.54858 0.89363 0.93049 0.86182 0.14255 0.20001 0.24397 1.17417 0.81393 0.75503 0.30064 0.79516 0.94940 0.87715 0.10415 0.16740 0.18014 1.17434 0.81395 0.75386 0.53732 0.90931 0.90595 0.81405 0.19822 0.08104 0.21142 1.17430 0.81388 0.76945 0.29084 0.92235 0.83379 0.83242 0.06911 0.03036 0.13923 1.17429 0.81404 0.74630 0.52780 0.89769 0.90857 0.84144 0.21360 0.04916 0.25306 1.17435 0.81413 0.75257 0.51219 0.88840 0.92030 0.82707 0.05297 0.10703 0.20350 1.17438 0.81410 0.75530 0.51754 0.89152 0.92352 0.81063 0.07116 0.14959 0.16396 0.52212 0.25906 0.51995 0.25925 0.52018 0.25589 0.52499 0.28686 0.51319 0.25564 0.51887 0.25067 0.51477 0.25007 0.51443 0.27544 0.51147 0.25537 0.51621 0.27913 0.51825 0.25996 0.51416 0.27143 0.51050 0.24065 0.51441 0.20553 0.49341 0.15848 0.51780 0.22832 0.52325 0.26938 0.52048 0.24320 0.52085 0.24498 0.48733 0.14355 0.48406 0.13489 -0.7162 -2.3792 -0.8921 2.6400 -108.3419 -123.0697 -131.4538 2.9962 -7.1638 -6.1065 12.6132 -2.1146 -10.4987 2.9962 -7.1638 -6.1065 -128.6980 -13.4482 10.5339 -19.7599 -25.6767 -50.2088 -18.3034 -11.7084 4.9385 -20.0844 -4991.4028 -2259.6293 -1397.0524 50.5674 -74.6549 109.5354 -49.3033 18.2294 -56.8644 -1262.7788 -1231.9876 -635.4737 -98.9954 -47.9454 -65.2926 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17549999999983 AuxInfo=1/0/N:12,13,20,21,17,19,15,7,9,8,6,11,14,18,10,16,5,2,4,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3/rA:42OOOONCCCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s5s6;s5;s1s6;s1;s10;s8;s8;s11;s10;s3s14;s11;s4s15s16;s14;s17;s19s20;s6;s7;s7;s8;s9;s9;s5;s12;s12;s12;s13;s13;s13;s15;s2;s17;s19;s20;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.797494 0.000000 5.651822 8.267041 0.000000 4.885559 7.275216 2.709758 0.000000 3.722733 3.781496 8.649346 7.368013 0.000000 2.399041 1.470971 7.919319 6.653534 2.491324 0.000000 2.972680 2.489208 8.423443 7.382657 1.479239 1.549094 0.000000 4.518355 4.999841 8.920794 7.896930 1.491698 3.828586 2.529823 0.000000 1.480364 2.472665 6.506570 5.122416 3.050152 1.531977 2.557533 4.202596 0.000000 1.402320 4.109434 4.249985 3.696621 4.787673 3.724180 4.273136 5.390668 2.472052 0.000000 2.404457 4.919454 3.818201 4.241721 5.751529 4.788913 5.112534 6.118910 3.767866 1.444214 0.000000 5.804771 6.233648 9.838730 8.583120 2.463561 4.947769 3.818711 1.542000 5.262426 6.575595 7.403879 0.000000 4.091695 5.401384 7.720437 6.982121 2.494857 4.282182 3.189505 1.544734 4.173535 4.623047 5.152975 2.541368 0.000000 3.735903 6.303515 2.525339 3.742067 6.983993 6.133959 6.484653 7.251604 4.961640 2.490452 1.449907 8.430309 6.120274 0.000000 2.467030 4.958514 3.708260 2.419205 5.296326 4.370698 5.076703 5.946889 2.874390 1.397827 2.476051 6.894227 5.171926 2.866575 0.000000 4.231746 6.863308 1.423978 2.432092 7.332409 6.523481 7.029426 7.675503 5.144917 2.831482 2.477155 8.681313 6.553570 1.429323 2.457413 0.000000 2.803517 4.769462 5.005686 5.671141 5.847990 4.897251 4.982644 6.107695 4.283494 2.514858 1.429473 7.533604 5.224293 2.482603 3.790151 3.779269 0.000000 3.747615 6.301524 2.376213 1.397164 6.598161 5.786238 6.433322 7.096007 4.296895 2.435636 2.844830 7.980453 6.129489 2.460541 1.422858 1.399958 4.274158 0.000000 4.885677 7.293600 3.009952 4.944133 8.050792 7.262804 7.476769 8.171048 6.226795 3.795015 2.481578 9.399656 6.960515 1.435035 4.300964 2.512650 2.834377 3.786600 0.000000 4.202036 6.007575 5.244475 6.494723 7.082933 6.241077 6.216872 7.177872 5.681949 3.791640 2.461064 8.604014 6.192499 2.855692 4.937044 4.284408 1.398546 5.124107 2.452089 0.000000 5.070043 7.171547 4.406348 6.185014 8.096127 7.309250 7.367345 8.142970 6.523139 4.292465 2.848639 9.480235 6.996144 2.463628 5.140802 3.783573 2.448724 4.923954 1.397380 1.428966 0.000000 3.359003 2.053040 8.650524 7.102756 2.702204 1.105884 2.182178 4.180389 2.152829 4.579796 5.760897 5.023950 4.884254 7.048010 4.988716 7.292298 5.969669 6.406805 8.242310 7.325578 8.361590 0.000000 2.572852 2.813782 7.829345 7.120741 2.111249 2.170051 1.104705 2.625233 2.741455 3.774895 4.363376 4.119796 2.791871 5.739786 4.777754 6.440268 4.072890 6.037816 6.611775 5.234867 6.406580 3.082824 0.000000 3.865549 2.604311 9.416482 8.442100 2.181712 2.164141 1.113342 3.043923 3.489700 5.222254 5.954289 4.234104 3.956691 7.368966 6.103831 8.008325 5.625768 7.465285 8.274150 6.769926 8.022251 2.555893 1.785689 0.000000 5.006454 5.155117 9.599498 8.778425 2.158952 4.220001 2.716802 1.118960 4.849739 5.977124 6.540984 2.167060 2.171290 7.737014 6.716695 8.327084 6.284838 7.872496 8.527255 7.244932 8.316879 4.631287 2.692614 2.857948 0.000000 2.131625 3.425697 6.485814 4.894641 2.653988 2.172745 2.737396 3.678331 1.106227 2.787033 4.125736 4.534517 3.584469 5.178440 2.865589 5.195100 4.785632 4.225982 6.486143 6.157723 6.894751 2.550153 2.966056 3.789933 4.522304 0.000000 2.118610 2.750520 6.438785 4.840477 4.011682 2.186643 3.520151 5.244804 1.107004 2.755738 4.098396 6.199775 5.234496 5.146343 2.826586 5.144634 4.771544 4.177022 6.466384 6.146748 6.881945 2.461799 3.785923 4.330981 5.914853 1.825827 0.000000 4.520713 4.104791 9.491164 8.016018 1.029382 2.848492 2.086074 2.092672 3.605524 5.622565 6.673263 2.499326 3.362789 7.907780 6.022631 8.183669 6.795547 7.351063 9.017407 8.052514 9.082754 2.653533 2.970137 2.425541 2.630474 3.214328 4.407476 0.000000 6.534630 7.146041 10.210399 9.132819 3.432747 5.907213 4.679378 2.191313 6.159850 7.202336 7.888600 1.104224 2.769613 8.832895 7.543020 9.119477 7.961201 8.522641 9.696302 8.913204 9.736417 6.072347 4.797649 5.054028 2.519422 5.416079 7.135574 3.569339 0.000000 5.748120 6.410128 9.418990 7.952891 2.698813 5.009698 4.161071 2.184310 5.071155 6.378634 7.327707 1.105784 2.813405 8.254921 6.474265 8.324963 7.665740 7.505054 9.319808 8.795988 9.562716 4.995206 4.517983 4.761225 3.092235 4.182345 5.905239 2.695136 1.791846 0.000000 6.395859 6.361657 10.765641 9.398577 2.747920 5.139463 4.032315 2.202372 5.702310 7.306067 8.196280 1.107318 3.513810 9.301486 7.645316 9.567250 8.268637 8.811418 10.296167 9.372401 10.331177 5.029892 4.544048 4.204538 2.509171 5.065991 6.580284 2.377511 1.787257 1.794509 0.000000 3.329656 4.820142 7.119037 6.631398 2.749900 3.905899 2.903043 2.209620 3.747196 3.867803 4.231454 3.515278 1.105026 5.282679 4.650121 5.890162 4.161489 5.612528 6.060648 5.121882 5.997237 4.712865 2.172211 3.697495 2.565132 3.406385 4.823198 3.750489 3.808945 3.810792 4.380551 0.000000 5.048699 6.392336 8.197836 7.682720 3.455530 5.340821 4.146385 2.192937 5.256085 5.464147 5.795925 2.821420 1.105879 6.642900 6.022038 7.125628 5.765295 6.837705 7.322285 6.547794 7.285080 5.949807 3.664382 4.775618 2.479060 4.667862 6.316712 4.229662 2.596950 3.225941 3.818862 1.785660 0.000000 4.045159 5.670037 7.154332 6.189799 2.775125 4.420642 3.645216 2.183859 3.986472 4.352733 5.038910 2.760799 1.105068 5.859026 4.611375 6.058174 5.408444 5.493803 6.825037 6.439931 7.080871 4.930690 3.384015 4.570324 3.092186 3.178377 4.943433 3.566951 3.065836 2.577821 3.799339 1.785597 1.798024 0.000000 2.777118 4.871983 4.534573 2.602621 4.995541 4.106774 4.945104 5.796189 2.581884 2.191756 3.483172 6.581408 5.227357 3.957000 1.091700 3.424154 4.701539 2.158497 5.391588 5.929830 6.215982 4.503354 4.881131 5.981906 6.663910 2.384514 2.352272 5.578122 7.320558 6.046393 7.253296 4.889527 6.158242 4.563004 0.000000 2.299712 0.992982 7.613976 6.911612 4.148004 2.001357 2.795558 5.190907 2.532548 3.528743 4.127605 6.549409 5.329671 5.521256 4.560298 6.210828 3.857580 5.817919 6.421882 5.056372 6.232960 2.857834 2.722408 3.041028 5.318047 3.550238 2.864585 4.668189 7.377723 6.742104 6.813992 4.579154 6.270519 5.620413 4.689167 0.000000 2.435659 3.908742 5.956171 6.272422 5.153306 4.137495 4.129475 5.485011 3.833267 2.730637 2.174433 6.976159 4.825329 3.466872 4.122644 4.648382 1.093643 4.900130 3.927942 2.170016 3.445914 5.234118 3.216971 4.655494 5.553920 4.438432 4.433514 6.064784 7.459612 7.211980 7.612303 3.743420 5.432796 5.167453 4.860480 3.000539 0.000000 5.871677 8.335615 2.702716 5.097960 8.995188 8.265805 8.498909 9.070853 7.151268 4.684668 3.480770 10.229924 7.792076 2.199859 4.956729 2.766954 3.930874 4.158506 1.097210 3.440941 2.155640 9.215651 7.646361 9.327556 9.467294 7.341720 7.331371 9.959262 10.480622 10.092147 11.165336 6.954139 8.091988 7.577002 6.022946 7.477979 5.024313 0.000000 4.846238 6.256970 6.317114 7.572456 7.428697 6.627506 6.466470 7.456034 6.297977 4.679121 3.453683 8.925597 6.567564 3.950681 5.912130 5.379415 2.167176 6.193374 3.438946 1.095034 2.189830 7.725326 5.452172 6.860652 7.358270 6.827929 6.822969 8.380697 9.191875 9.241607 9.637246 5.478998 6.843459 6.975215 6.859062 5.302324 2.506354 4.335930 0.000000 6.136895 8.135586 5.066765 7.102012 9.067456 8.331514 8.325210 9.030623 7.599198 5.387797 3.944017 10.366827 7.855968 3.455480 6.210983 4.672348 3.436884 5.901295 2.163305 2.189579 1.095484 9.397112 7.329061 8.925490 9.134361 7.971635 7.965202 10.063502 10.554868 10.492869 11.226998 6.862489 8.043045 7.989743 7.292101 7.178494 4.347321 2.477178 2.515976 0.000000 6.134302 8.669569 0.987518 3.608990 9.311015 8.463912 8.968322 9.574185 7.113232 4.757442 4.078881 10.573103 8.359252 2.674368 4.417661 2.009060 5.086319 3.179023 2.715062 5.088966 4.069004 9.247481 8.311410 9.911717 10.179579 7.201536 7.036848 10.180680 10.929760 10.217559 11.497367 7.673115 8.804912 7.881538 5.313337 7.942623 6.105779 2.157674 6.112798 4.575649 0.000000 5.668510 8.130358 2.155808 0.994689 8.252957 7.565359 8.251205 8.697327 6.040076 4.384532 4.661048 9.387646 7.681832 3.860395 3.238980 2.436146 6.065753 1.950292 4.851199 6.708388 6.187310 8.059319 7.913762 9.309084 9.556236 5.833315 5.775804 8.937291 9.871503 8.764752 10.245792 7.303048 8.299842 6.897028 3.569574 7.699613 6.790949 4.788523 7.802452 7.004155 3.028156 0.000000 0.4148575 0.1584331 0.1483110 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= 244 244 244 244 244 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14196 NPrTT= 72135 LenC2= 12273 LenP2D= 38404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.64D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 242 242 243 243 243 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -976.258852429794 -976.371644982873 -0.112792553079 -976.633169886954 -0.261524904081 -976.644823784759 -0.011653897805 -976.652728357014 -0.007904572255 -976.654091885127 -0.001363528113 -976.654165998687 -0.000074113560 -976.654182425107 -0.000016426420 -976.654184223740 -0.000001798634 -976.653850052302 0.000334171438 -976.653850578523 -0.000000526220 -976.653850431731 0.000000146792 -976.653850661093 -0.000000229362 -976.653850665666 -0.000000004572 -976.653850666408 -0.000000000743 -976.653850666603 -0.000000000194 -976.653850666628 -0.000000000025 -976.653850667 17 9.735076348500e+02 -5.733047051339e+03 2.056718200920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429067. IVT= 212674 IEndB= 212674 NGot= 2818572288 MDV= 2310240234 LenX= 2310240234 LenY= 2310176289 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.81794324e-01 -9.36055892e-01 -3.50992775e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012325244 -0.027809405 0.020995990 0.020362150 0.015051949 0.019325171 -0.023640993 0.014156296 -0.026266165 0.003127320 0.024178950 -0.007575786 -0.013486615 0.004345569 0.000958079 -0.008131515 -0.007534070 -0.005153085 0.001838293 0.012248583 0.002749732 -0.007830228 -0.009809225 -0.010715168 0.019481323 0.018599826 -0.012203864 -0.010300798 0.030565368 -0.017725369 0.013090808 -0.006108390 0.012941453 -0.000610339 -0.000424496 -0.003423876 0.000005189 -0.013791671 -0.000497095 -0.004307901 0.004282341 -0.004924064 0.007171542 0.003329031 0.004583507 0.019503638 0.005592574 0.011530893 0.006644923 -0.017437051 0.010437282 -0.007911207 -0.018032272 0.000135510 -0.005846982 -0.021816493 0.005596149 0.021099363 0.002350127 0.011363499 -0.020823126 -0.002160532 -0.010268116 0.002659037 0.006630589 -0.000602424 -0.006253348 -0.003899556 -0.002811192 0.011307799 -0.000239299 0.009029468 0.013885748 -0.005883178 0.004768743 -0.004565450 -0.002574050 -0.005702971 0.001707357 0.008454273 0.001064779 0.003980042 0.008552198 -0.006089755 0.002735089 -0.005661242 -0.001594511 -0.005760437 0.001622366 -0.000018481 0.004011078 0.005359952 -0.004324361 0.000475668 0.000391605 0.006204185 0.001585819 -0.005411668 -0.003504744 -0.004698172 0.004343032 -0.000530721 0.001713219 0.002793236 -0.000528218 -0.011413684 -0.008516723 0.008957107 0.003868145 0.004889326 0.000517073 -0.005911279 0.000499855 -0.005424194 0.002847495 -0.004332408 0.003317059 -0.003545136 -0.005275325 -0.000023833 -0.013288274 -0.009350827 0.004159071 -0.017100806 -0.002169165 -0.008726756 0.030565368 0.010352645 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -976.684172083906 -976.684235360222 -0.000063276316 -976.684393111606 -0.000157751384 -976.684391093016 0.000002018590 -976.684394087133 -0.000002994117 -976.684394125272 -0.000000038140 -976.684394210092 -0.000000084819 -976.684394215894 -0.000000005803 -976.684394216339 -0.000000000445 -976.684394216399 -0.000000000060 -976.684394216380 0.000000000020 -976.684394216 11 9.719349722623e+02 -5.620268946925e+03 2.001410036387e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429067. IVT= 212674 IEndB= 212674 NGot= 2818572288 MDV= 2310240234 LenX= 2310240234 LenY= 2310176289 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= 31878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.803683 -18.800115 -18.789421 -18.753643 -13.979896 -9.971242 -9.969853 -9.960991 -9.953095 -9.952183 -9.928797 -9.928750 -9.921616 -9.915973 -9.914843 -9.912863 -9.909540 -9.909209 -9.907728 -9.885535 -9.876172 -0.985225 -0.976167 -0.959578 -0.922377 -0.821398 -0.798294 -0.750315 -0.716825 -0.699440 -0.681769 -0.674189 -0.652493 -0.619131 -0.610369 -0.581891 -0.568219 -0.550436 -0.539314 -0.514727 -0.503539 -0.497850 -0.473414 -0.464425 -0.446403 -0.434129 -0.429446 -0.419789 -0.415355 -0.407022 -0.400780 -0.397080 -0.390603 -0.382955 -0.378841 -0.365458 -0.353158 -0.341356 -0.340860 -0.332938 -0.331569 -0.326785 -0.325253 -0.316271 -0.313068 -0.310724 -0.303012 -0.298653 -0.294405 -0.291738 -0.288545 -0.271959 -0.248258 -0.235539 -0.218401 -0.212513 -0.171858 -0.168801 -0.068241 -0.041672 0.002237 0.009337 0.025471 0.050334 0.058800 0.069609 0.086015 0.090200 0.098440 0.103717 0.105614 0.109697 0.117981 0.119870 0.123783 0.132894 0.137625 0.140821 0.145175 0.149850 0.158288 0.160070 0.167952 0.173245 0.175788 0.180876 0.184253 0.185455 0.190366 0.200122 0.205180 0.211121 0.214617 0.217607 0.223268 0.229570 0.237119 0.249434 0.253217 0.260670 0.263238 0.268743 0.276521 0.280611 0.283869 0.293253 0.298577 0.316340 0.324594 0.326656 0.330854 0.338306 0.339999 0.342899 0.346075 0.351802 0.361562 0.367654 0.372857 0.375171 0.379769 0.389421 0.390136 0.393632 0.398421 0.407353 0.408930 0.414573 0.418158 0.421821 0.430664 0.436995 0.440401 0.450198 0.453323 0.460728 0.476416 0.491696 0.505421 0.516369 0.517554 0.534118 0.536856 0.559080 0.569596 0.582082 0.586553 0.593431 0.630280 0.637117 0.645288 0.658989 0.676460 0.680606 0.702746 0.716978 0.722889 0.740000 0.756777 0.777733 0.790004 0.809132 0.816629 0.828424 0.838950 0.853924 0.873745 0.877652 0.889202 0.914092 0.921481 0.927106 0.951529 0.957470 0.965324 0.976553 0.985313 0.990778 1.006200 1.013606 1.031021 1.038964 1.049608 1.058405 1.064699 1.078001 1.091912 1.103738 1.113521 1.127790 1.140112 1.151783 1.158709 1.162169 1.178501 1.186972 1.199291 1.249598 1.261207 1.264657 1.295830 1.321732 1.341317 1.358093 1.408490 1.482725 1.526306 1.679681 1.723781 1.747664 1.847181 22.239353 22.468699 22.480934 22.513412 22.569163 22.572732 22.597215 22.604958 22.632781 22.642750 22.653538 22.663497 22.706328 22.716497 22.763869 22.800638 31.511103 41.497683 41.517915 41.523973 41.578358 29.117714 29.116117 29.116892 29.118522 22.049313 15.955445 15.955056 15.954463 15.958843 15.957501 15.953412 15.961431 15.952851 15.957830 15.954663 15.955975 15.954215 15.953110 15.955897 15.956614 15.956711 2.480542 2.501347 2.689240 2.536359 1.735823 1.567522 1.593075 1.658800 1.596879 1.684144 1.657056 1.804370 1.429619 1.539856 1.616357 1.636272 1.575101 1.652513 1.379395 1.372878 1.713752 1.577443 1.501251 1.484297 1.193408 1.414137 1.424187 1.327116 1.411111 1.484359 1.196285 1.304694 1.283707 1.314736 1.484592 1.464276 1.151759 1.703256 1.148694 1.263776 1.654627 1.513992 1.406087 1.681048 1.739514 1.933490 1.328911 1.767417 1.987886 1.234376 2.005639 1.624127 1.458395 2.247486 1.545497 1.722972 1.749463 1.499287 1.550221 1.735421 1.653779 1.942159 1.739721 1.336878 1.754688 1.591338 1.282351 1.331101 1.316990 1.300447 1.272036 1.389527 1.467477 1.537195 1.421108 1.446540 1.866132 1.637441 1.346076 1.458379 1.369558 1.420711 1.241626 1.573941 1.587110 1.160903 1.482042 1.867129 1.525239 1.721324 1.247595 1.191089 1.479261 1.350743 1.512247 1.804256 1.365707 1.427933 1.613827 1.479554 1.352831 1.502155 1.573509 1.449097 1.446783 1.322871 1.557834 1.386560 1.945240 1.527617 1.631883 2.020307 1.481033 1.779251 1.664948 1.581666 1.743921 1.986783 2.168631 1.830647 1.643863 1.875555 1.918652 1.952176 2.064197 1.908110 2.139186 1.791446 2.216023 1.702720 2.426516 2.173026 2.070909 2.194844 2.038773 2.325676 1.956525 1.681953 2.286490 1.961844 2.395828 2.175757 2.245715 2.223448 1.824681 2.255482 2.360533 3.083352 2.440243 2.315183 2.611036 2.639707 2.907754 2.155381 2.309253 2.499052 2.301465 2.387074 2.473851 2.519964 2.551059 2.491665 2.573163 2.768261 2.817838 3.026394 2.985049 2.929611 2.695801 2.872030 2.898774 2.974193 2.812408 3.042271 2.798895 2.907912 2.659601 2.856731 2.913592 2.873105 2.825537 2.722596 2.799180 2.818256 2.744708 2.649398 2.847099 2.728106 2.670829 2.716929 2.821563 2.826509 2.822887 2.709632 2.811082 2.897113 2.919473 2.618666 2.829420 2.842540 2.807908 2.907573 3.161636 2.960059 2.946017 3.690757 5.006221 4.835439 5.105531 5.420925 57.410258 57.406252 57.411038 57.412837 57.403463 57.405030 57.402578 57.407032 57.387462 57.385598 57.382107 57.399000 57.402616 57.398998 57.389909 57.379825 80.072779 105.847044 105.848818 105.844651 105.840364 9.719349722623D+02 PT5002S 2017-07-21T07:07:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.282283 -0.431194 -0.447539 -0.412808 -0.285655 -0.171012 -0.418723 -0.016158 -0.293443 0.223254 0.258876 -0.724301 -0.730168 0.432816 -0.550759 -0.117180 -0.399455 0.124278 -0.425940 -0.252483 -0.271696 0.218820 0.220792 0.223931 0.188146 0.231168 0.230465 0.235160 0.210125 0.233166 0.204667 0.221790 0.214410 0.248849 0.280062 0.348114 0.253877 0.207364 0.236317 0.234178 0.369121 0.381050 0.00000 -9.97124 -9.96985 -9.96099 -9.95309 -9.95218 -9.92880 -9.92875 -9.92162 -9.91597 -9.91484 -9.91286 -9.90954 -9.90921 -9.90773 -9.88554 -9.87617 -0.98523 -0.97617 -0.95958 -0.92238 -0.82140 -0.79829 -0.75032 -0.71683 -0.69944 -0.68177 -0.67419 -0.65249 -0.61913 -0.61037 -0.58189 -0.56822 -0.55044 -0.53931 -0.51473 -0.50354 -0.49785 -0.47341 -0.46442 -0.44640 -0.43413 -0.42945 -0.41979 -0.41535 -0.40702 -0.40078 -0.39708 -0.39060 -0.38296 -0.37884 -0.36546 -0.35316 -0.34136 -0.34086 -0.33294 -0.33157 -0.32678 -0.32525 -0.31627 -0.31307 -0.31072 -0.30301 -0.29865 -0.29440 -0.29174 -0.28854 -0.27196 -0.24826 -0.23554 -0.21840 -0.21251 -0.17186 -0.16880 -0.06824 -0.04167 0.00224 0.00934 0.02547 0.05033 0.05880 0.06961 0.08602 0.09020 0.09844 0.10372 0.10561 0.10970 0.11798 0.11987 0.12378 0.13289 0.13763 0.14082 0.14518 0.14985 0.15829 0.16007 0.16795 0.17325 0.17579 0.18088 0.18425 0.18546 0.19037 0.20012 0.20518 0.21112 0.21462 0.21761 0.22327 0.22957 0.23712 0.24943 0.25322 0.26067 0.26324 0.26874 0.27652 0.28061 0.28387 0.29325 0.29858 0.31634 0.32459 0.32666 0.33085 0.33831 0.34000 0.34290 0.34607 0.35180 0.36156 0.36765 0.37286 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13228 0.85943 0.93578 0.91314 1.00913 1.18900 1.24307 0.22935 0.36894 0.43367 1.13236 0.85946 0.94630 0.91399 1.17303 1.25899 1.00319 0.38627 0.46648 0.30725 1.13226 0.85954 0.93951 0.90509 0.98503 1.30936 1.16769 0.24316 0.51158 0.42140 1.13230 0.85945 0.94826 0.90107 1.08057 1.19091 1.18449 0.27787 0.43163 0.42356 1.15936 0.83103 0.82908 0.77878 1.10457 0.97674 0.96098 0.31528 0.21652 0.16817 1.17447 0.81393 0.74287 0.57039 0.90172 0.93030 0.70668 0.09323 0.15387 0.04224 1.17433 0.81422 0.73157 0.63999 0.92518 0.90243 0.80723 0.23516 0.12803 0.07039 1.17442 0.81423 0.73577 0.52903 0.88764 0.80919 0.86859 0.09966 0.05429 0.05441 1.17441 0.81410 0.74803 0.62845 0.82165 0.82210 0.94595 0.05880 0.09872 0.18083 1.17440 0.81385 0.77019 0.31437 0.76474 0.90947 0.86795 -0.05270 0.06154 0.14553 1.17428 0.81381 0.74659 0.49517 0.89305 0.87409 0.86068 -0.20265 0.05147 0.08658 1.17426 0.81431 0.72516 0.69742 0.90381 0.92182 0.88105 0.19393 0.24607 0.16051 1.17427 0.81431 0.72804 0.67382 0.87217 0.91244 0.91812 0.13053 0.20516 0.23078 1.17430 0.81384 0.74883 0.44774 0.90320 0.87006 0.84932 -0.34441 -0.00077 0.05812 1.17423 0.81410 0.74010 0.55587 0.90025 0.89790 0.86827 0.12624 0.21623 0.22050 1.17427 0.81396 0.75167 0.35690 0.75170 0.92544 0.90061 0.07551 0.20891 0.19024 1.17438 0.81399 0.75333 0.54742 0.93807 0.85286 0.82153 0.19683 0.12480 0.17054 1.17438 0.81391 0.76656 0.34337 0.93056 0.81697 0.80402 0.02507 0.07515 0.11573 1.17434 0.81407 0.74773 0.53704 0.91207 0.86408 0.84640 0.19812 0.11947 0.21464 1.17439 0.81416 0.75232 0.52963 0.89641 0.87121 0.84284 0.00485 0.14991 0.20720 1.17442 0.81414 0.75497 0.53112 0.90546 0.87025 0.82668 0.05198 0.16838 0.15335 0.51705 0.26781 0.51438 0.26751 0.51277 0.25380 0.51622 0.29489 0.50707 0.25188 0.51301 0.25598 0.50730 0.24007 0.51003 0.27191 0.50827 0.26807 0.51118 0.28108 0.51223 0.26506 0.51000 0.28804 0.50860 0.27472 0.51049 0.21150 0.48243 0.16796 0.51450 0.22611 0.51764 0.26600 0.51592 0.25396 0.51628 0.25527 0.47931 0.14819 0.47172 0.14440 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.313760 -0.447323 -0.474631 -0.430112 -0.340508 -0.129686 -0.428523 -0.027209 -0.293031 0.230656 0.206921 -0.718332 -0.659636 0.479755 -0.513695 -0.149213 -0.393739 0.134293 -0.427959 -0.242910 -0.250753 0.215148 0.218109 0.233431 0.188889 0.241050 0.231008 0.252631 0.218058 0.223656 0.207738 0.222715 0.201955 0.216681 0.278015 0.349611 0.259389 0.216357 0.230124 0.228451 0.372502 0.383877 0.00000 -2.72504498e-01 -7.24076425e-01 -1.44050212e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6926 -1.8404 -0.3661 2.0002 -100.5057 -124.8261 -132.4362 1.5362 -11.8243 -6.6601 18.7503 -5.5701 -13.1802 1.5362 -11.8243 -6.6601 -104.1603 24.6184 -10.4343 -7.1281 -6.3716 -28.0768 -15.7777 -17.7972 7.1781 -2.9573 -5929.6109 -1694.3059 -1910.1709 0.1035 255.5095 6.4870 96.9283 391.5230 86.8852 -1387.9274 -1574.5439 -581.9754 -47.1960 58.8789 -67.8446 0 -976.6843942 6.068E-9 1.144E-5 13.9403581,-4.1411961,-9.799162,1.1421572,-8.7911076,-4.9516462 C01 [X(C16H21N1O4)] -0.2725045 -0.7240764 -0.1440502 @ -0.000013462 0.000013289 -0.000025166 0.000025931 -0.000028194 -0.000017841 0.000026497 -0.000024780 -0.000001253 0.000004461 -0.000003985 0.000014763 0.000019214 -0.000020389 -0.000012441 -0.000017046 -0.000001684 0.000042315 -0.000006763 0.000000043 -0.000008611 -0.000016114 0.000032431 0.000013180 -0.000003478 -0.000019234 0.000013333 0.000013369 0.000009187 0.000012044 0.000001164 -0.000013994 0.000007076 0.000002009 0.000006870 -0.000015247 -0.000004417 -0.000002601 0.000007990 0.000005680 -0.000019517 -0.000001591 0.000008232 -0.000008312 0.000010998 -0.000030916 0.000022841 -0.000013474 -0.000000575 0.000006358 -0.000009102 -0.000007918 0.000015816 -0.000002739 -0.000005070 0.000010152 -0.000012299 -0.000015375 -0.000013588 -0.000004050 0.000010002 -0.000010223 0.000002515 0.000000684 0.000005083 0.000007381 0.000000832 0.000003967 0.000010211 0.000002376 -0.000002844 0.000006179 0.000007865 -0.000004963 -0.000004010 -0.000004562 -0.000000277 0.000003100 -0.000003926 0.000004894 0.000004831 0.000008280 -0.000004897 0.000006795 0.000000959 0.000002185 -0.000001813 0.000002698 0.000006413 0.000006469 0.000006190 0.000008391 -0.000000803 -0.000002847 0.000005823 -0.000001790 0.000004051 0.000005454 -0.000009796 -0.000004771 0.000005179 -0.000002700 0.000008262 0.000004717 0.000004855 -0.000008839 0.000002648 -0.000005694 -0.000000112 -0.000007561 -0.000002630 -0.000000309 -0.000001248 -0.000006674 0.000002359 -0.000006986 -0.000007936 -0.000005997 -0.000004617 -0.000010785 -0.000007498 0.000019729 0.000006185 -0.000001119 0.000008424 -0.000001777 270.17549999999983 AuxInfo=1/0/N:12,13,20,21,17,19,15,7,9,8,6,11,14,18,10,16,5,2,4,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3/rA:42OOOONCCCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s5s6;s5;s1s6;s1;s10;s8;s8;s11;s10;s3s14;s11;s4s15s16;s14;s17;s19s20;s6;s7;s7;s8;s9;s9;s5;s12;s12;s12;s13;s13;s13;s15;s2;s17;s19;s20;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000146074 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H21NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.17549999999983 0 1 AuxInfo=1/0/N:12,13,20,21,17,19,15,7,9,8,6,11,14,18,10,16,5,2,4,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3/rA:42OOOONCCCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s5s6;s5;s1s6;s1;s10;s8;s8;s11;s10;s3s14;s11;s4s15s16;s14;s17;s19s20;s6;s7;s7;s8;s9;s9;s5;s12;s12;s12;s13;s13;s13;s15;s2;s17;s19;s20;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20406.inp" -scrdir="/scratch/" chk=000146074-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 000146074 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000179 0.000053 0.041431 0.018188 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.198023e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1670.2395234601 252 588 252 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17549999999983 AuxInfo=1/0/N:12,13,20,21,17,19,15,7,9,8,6,11,14,18,10,16,5,2,4,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3/rA:42OOOONCCCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s5s6;s5;s1s6;s1;s10;s8;s8;s11;s10;s3s14;s11;s4s15s16;s14;s17;s19s20;s6;s7;s7;s8;s9;s9;s5;s12;s12;s12;s13;s13;s13;s15;s2;s17;s19;s20;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.797494 0.000000 5.651823 8.267042 0.000000 4.885560 7.275216 2.709759 0.000000 3.722733 3.781496 8.649346 7.368013 0.000000 2.399041 1.470972 7.919319 6.653534 2.491324 0.000000 2.972680 2.489208 8.423443 7.382658 1.479239 1.549094 0.000000 4.518355 4.999842 8.920794 7.896931 1.491698 3.828587 2.529824 0.000000 1.480364 2.472666 6.506570 5.122417 3.050152 1.531977 2.557533 4.202596 0.000000 1.402320 4.109434 4.249986 3.696621 4.787672 3.724180 4.273136 5.390667 2.472052 0.000000 2.404458 4.919454 3.818201 4.241721 5.751529 4.788913 5.112535 6.118911 3.767866 1.444215 0.000000 5.804771 6.233648 9.838730 8.583120 2.463561 4.947769 3.818711 1.542000 5.262425 6.575595 7.403879 0.000000 4.091695 5.401384 7.720437 6.982121 2.494857 4.282181 3.189505 1.544734 4.173534 4.623046 5.152975 2.541368 0.000000 3.735903 6.303514 2.525339 3.742068 6.983992 6.133959 6.484653 7.251604 4.961639 2.490452 1.449907 8.430308 6.120273 0.000000 2.467031 4.958514 3.708260 2.419206 5.296326 4.370698 5.076703 5.946889 2.874389 1.397827 2.476051 6.894227 5.171926 2.866574 0.000000 4.231746 6.863308 1.423978 2.432093 7.332409 6.523481 7.029427 7.675504 5.144917 2.831482 2.477155 8.681313 6.553570 1.429323 2.457413 0.000000 2.803517 4.769462 5.005686 5.671141 5.847989 4.897250 4.982644 6.107695 4.283494 2.514858 1.429473 7.533604 5.224293 2.482603 3.790150 3.779269 0.000000 3.747616 6.301524 2.376214 1.397165 6.598161 5.786237 6.433322 7.096008 4.296895 2.435636 2.844830 7.980452 6.129489 2.460540 1.422858 1.399959 4.274157 0.000000 4.885677 7.293600 3.009952 4.944134 8.050791 7.262804 7.476769 8.171047 6.226795 3.795015 2.481578 9.399655 6.960514 1.435035 4.300964 2.512650 2.834377 3.786600 0.000000 4.202035 6.007575 5.244475 6.494723 7.082932 6.241076 6.216871 7.177872 5.681948 3.791640 2.461063 8.604013 6.192498 2.855692 4.937043 4.284408 1.398546 5.124107 2.452088 0.000000 5.070043 7.171548 4.406349 6.185015 8.096127 7.309250 7.367346 8.142970 6.523139 4.292466 2.848639 9.480235 6.996144 2.463628 5.140802 3.783573 2.448724 4.923954 1.397380 1.428967 0.000000 3.359003 2.053041 8.650524 7.102757 2.702204 1.105884 2.182178 4.180390 2.152829 4.579796 5.760897 5.023949 4.884253 7.048009 4.988716 7.292298 5.969670 6.406805 8.242309 7.325578 8.361590 0.000000 2.572851 2.813782 7.829344 7.120741 2.111248 2.170051 1.104705 2.625233 2.741455 3.774894 4.363376 4.119796 2.791870 5.739785 4.777753 6.440267 4.072889 6.037815 6.611774 5.234867 6.406580 3.082824 0.000000 3.865549 2.604310 9.416482 8.442101 2.181712 2.164141 1.113341 3.043924 3.489700 5.222254 5.954289 4.234105 3.956692 7.368965 6.103831 8.008325 5.625768 7.465285 8.274149 6.769925 8.022251 2.555893 1.785689 0.000000 5.006453 5.155117 9.599498 8.778425 2.158952 4.220001 2.716803 1.118960 4.849739 5.977123 6.540984 2.167061 2.171290 7.737014 6.716695 8.327084 6.284838 7.872496 8.527255 7.244931 8.316879 4.631287 2.692614 2.857949 0.000000 2.131625 3.425698 6.485814 4.894641 2.653988 2.172746 2.737396 3.678331 1.106227 2.787033 4.125736 4.534516 3.584469 5.178440 2.865589 5.195100 4.785632 4.225982 6.486143 6.157722 6.894752 2.550154 2.966056 3.789933 4.522304 0.000000 2.118610 2.750520 6.438785 4.840478 4.011682 2.186642 3.520151 5.244805 1.107004 2.755738 4.098397 6.199775 5.234496 5.146343 2.826586 5.144634 4.771544 4.177022 6.466383 6.146748 6.881946 2.461800 3.785923 4.330981 5.914853 1.825828 0.000000 4.520713 4.104792 9.491164 8.016018 1.029382 2.848493 2.086074 2.092672 3.605524 5.622565 6.673263 2.499326 3.362788 7.907779 6.022631 8.183669 6.795546 7.351063 9.017406 8.052513 9.082754 2.653533 2.970137 2.425542 2.630474 3.214328 4.407476 0.000000 6.534630 7.146042 10.210398 9.132819 3.432747 5.907213 4.679378 2.191313 6.159849 7.202336 7.888600 1.104224 2.769613 8.832895 7.543020 9.119477 7.961201 8.522641 9.696302 8.913204 9.736417 6.072347 4.797650 5.054029 2.519423 5.416079 7.135574 3.569339 0.000000 5.748120 6.410128 9.418990 7.952892 2.698813 5.009698 4.161072 2.184310 5.071155 6.378634 7.327707 1.105784 2.813406 8.254920 6.474265 8.324963 7.665740 7.505055 9.319808 8.795988 9.562716 4.995205 4.517983 4.761225 3.092235 4.182345 5.905240 2.695135 1.791846 0.000000 6.395859 6.361657 10.765641 9.398577 2.747920 5.139463 4.032315 2.202372 5.702309 7.306066 8.196280 1.107318 3.513810 9.301485 7.645316 9.567250 8.268636 8.811418 10.296167 9.372400 10.331177 5.029891 4.544048 4.204538 2.509171 5.065991 6.580284 2.377511 1.787257 1.794509 0.000000 3.329656 4.820142 7.119037 6.631398 2.749899 3.905898 2.903042 2.209620 3.747195 3.867802 4.231454 3.515278 1.105026 5.282679 4.650121 5.890162 4.161489 5.612528 6.060648 5.121882 5.997237 4.712864 2.172210 3.697495 2.565131 3.406385 4.823198 3.750488 3.808945 3.810792 4.380550 0.000000 5.048698 6.392336 8.197836 7.682720 3.455530 5.340820 4.146385 2.192936 5.256084 5.464146 5.795925 2.821420 1.105880 6.642899 6.022038 7.125629 5.765295 6.837705 7.322285 6.547793 7.285080 5.949807 3.664381 4.775619 2.479060 4.667862 6.316713 4.229661 2.596949 3.225942 3.818862 1.785660 0.000000 4.045159 5.670037 7.154332 6.189799 2.775125 4.420642 3.645217 2.183859 3.986472 4.352732 5.038910 2.760799 1.105068 5.859025 4.611374 6.058174 5.408444 5.493802 6.825037 6.439931 7.080871 4.930689 3.384015 4.570324 3.092186 3.178376 4.943433 3.566951 3.065836 2.577821 3.799339 1.785597 1.798024 0.000000 2.777119 4.871983 4.534574 2.602621 4.995541 4.106773 4.945105 5.796190 2.581884 2.191757 3.483172 6.581408 5.227356 3.957000 1.091701 3.424155 4.701540 2.158498 5.391588 5.929830 6.215983 4.503354 4.881131 5.981906 6.663910 2.384513 2.352272 5.578122 7.320558 6.046393 7.253296 4.889527 6.158242 4.563004 0.000000 2.299712 0.992982 7.613976 6.911612 4.148003 2.001357 2.795558 5.190907 2.532548 3.528743 4.127605 6.549409 5.329671 5.521256 4.560298 6.210828 3.857580 5.817918 6.421881 5.056371 6.232960 2.857834 2.722407 3.041027 5.318047 3.550238 2.864585 4.668189 7.377723 6.742103 6.813992 4.579153 6.270519 5.620412 4.689167 0.000000 2.435659 3.908742 5.956170 6.272422 5.153306 4.137496 4.129475 5.485011 3.833267 2.730636 2.174432 6.976159 4.825329 3.466871 4.122643 4.648381 1.093642 4.900130 3.927941 2.170015 3.445914 5.234119 3.216971 4.655494 5.553920 4.438432 4.433514 6.064784 7.459612 7.211980 7.612303 3.743419 5.432796 5.167452 4.860481 3.000539 0.000000 5.871677 8.335615 2.702716 5.097960 8.995188 8.265805 8.498909 9.070852 7.151267 4.684668 3.480770 10.229923 7.792076 2.199859 4.956729 2.766954 3.930874 4.158506 1.097210 3.440942 2.155640 9.215651 7.646361 9.327555 9.467293 7.341720 7.331370 9.959262 10.480621 10.092147 11.165335 6.954139 8.091988 7.577002 6.022947 7.477978 5.024312 0.000000 4.846238 6.256970 6.317114 7.572456 7.428697 6.627506 6.466471 7.456034 6.297977 4.679121 3.453683 8.925597 6.567564 3.950680 5.912129 5.379415 2.167176 6.193373 3.438945 1.095034 2.189830 7.725326 5.452172 6.860651 7.358270 6.827930 6.822969 8.380697 9.191875 9.241607 9.637246 5.478998 6.843459 6.975215 6.859062 5.302324 2.506354 4.335930 0.000000 6.136896 8.135586 5.066765 7.102013 9.067456 8.331514 8.325211 9.030623 7.599198 5.387797 3.944017 10.366827 7.855968 3.455480 6.210983 4.672348 3.436884 5.901295 2.163305 2.189580 1.095484 9.397112 7.329060 8.925489 9.134360 7.971635 7.965202 10.063502 10.554868 10.492869 11.226998 6.862489 8.043045 7.989743 7.292102 7.178494 4.347321 2.477178 2.515976 0.000000 6.134303 8.669569 0.987519 3.608991 9.311015 8.463912 8.968323 9.574185 7.113232 4.757442 4.078882 10.573103 8.359252 2.674368 4.417662 2.009060 5.086319 3.179023 2.715063 5.088966 4.069005 9.247481 8.311410 9.911717 10.179579 7.201537 7.036849 10.180680 10.929760 10.217560 11.497367 7.673115 8.804912 7.881538 5.313338 7.942623 6.105779 2.157673 6.112798 4.575649 0.000000 5.668511 8.130358 2.155808 0.994689 8.252956 7.565359 8.251206 8.697327 6.040076 4.384532 4.661048 9.387646 7.681831 3.860395 3.238980 2.436146 6.065753 1.950292 4.851199 6.708387 6.187311 8.059319 7.913762 9.309084 9.556236 5.833315 5.775804 8.937291 9.871503 8.764753 10.245792 7.303048 8.299841 6.897028 3.569574 7.699613 6.790948 4.788522 7.802452 7.004155 3.028156 0.000000 C16H21NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17549999999983 AuxInfo=1/0/N:12,13,20,21,17,19,15,7,9,8,6,11,14,18,10,16,5,2,4,3,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3/rA:42OOOONCCCCC3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s5s6;s5;s1s6;s1;s10;s8;s8;s11;s10;s3s14;s11;s4s15s16;s14;s17;s19s20;s6;s7;s7;s8;s9;s9;s5;s12;s12;s12;s13;s13;s13;s15;s2;s17;s19;s20;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4148574 0.1584331 0.1483110 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= 14196 NPrTT= 72135 LenC2= 12273 LenP2D= 38404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.64D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 242 242 243 243 243 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -976.317969892192 -976.411460041998 -0.093490149806 -976.655424137379 -0.243964095381 -976.672684706914 -0.017260569535 -976.682973383241 -0.010288676327 -976.684307129455 -0.001333746215 -976.684346675948 -0.000039546493 -976.684352127723 -0.000005451775 -976.684322016487 0.000030111237 -976.684321573102 0.000000443385 -976.684322420106 -0.000000847004 -976.684322578513 -0.000000158407 -976.684322591476 -0.000000012963 -976.684322592354 -0.000000000877 -976.684322592387 -0.000000000033 -976.684322592409 -0.000000000023 -976.684322592 16 9.719353472371e+02 -5.620269414805e+03 2.001410221515e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428983. IVT= 212590 IEndB= 212590 NGot= 939524096 MDV= 431192126 LenX= 431192126 LenY= 431128181 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= 31878 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516228750. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 6.19D+02 1.38D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.54D+02 2.56D+00. 126 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 8.38D-01 7.12D-02. 126 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 5.06D-04 1.29D-03. 77 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 5.63D-08 1.55D-05. 9 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 5.53D-12 4.89D-07. 2 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 3.67D-15 5.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 592 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.338 5.087 230.018 -29.341 -15.376 142.335 403.002 0.677 504.686 -82.906 -45.414 229.346 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3877S 2017-07-21T07:25:56.000+02:00 -18.80368 -18.80012 -18.78942 -18.75365 -13.97986 -9.97125 -9.96985 -9.96099 -9.95309 -9.95218 -9.92879 -9.92874 -9.92162 -9.91596 -9.91484 -9.91286 -9.90954 -9.90921 -9.90773 -9.88553 -9.87616 -0.98523 -0.97617 -0.95958 -0.92238 -0.82139 -0.79829 -0.75031 -0.71682 -0.69944 -0.68177 -0.67419 -0.65249 -0.61913 -0.61037 -0.58189 -0.56822 -0.55044 -0.53931 -0.51472 -0.50354 -0.49785 -0.47341 -0.46442 -0.44639 -0.43412 -0.42944 -0.41979 -0.41535 -0.40702 -0.40078 -0.39708 -0.39060 -0.38295 -0.37884 -0.36546 -0.35316 -0.34135 -0.34086 -0.33294 -0.33157 -0.32679 -0.32525 -0.31627 -0.31307 -0.31073 -0.30301 -0.29865 -0.29440 -0.29174 -0.28854 -0.27196 -0.24826 -0.23554 -0.21840 -0.21252 -0.17185 -0.16879 -0.06824 -0.04167 0.00223 0.00934 0.02547 0.05033 0.05881 0.06961 0.08602 0.09020 0.09845 0.10372 0.10562 0.10971 0.11798 0.11988 0.12379 0.13290 0.13763 0.14082 0.14518 0.14985 0.15829 0.16008 0.16796 0.17325 0.17580 0.18088 0.18426 0.18546 0.19037 0.20012 0.20519 0.21112 0.21462 0.21761 0.22327 0.22957 0.23712 0.24943 0.25322 0.26067 0.26324 0.26876 0.27651 0.28062 0.28387 0.29326 0.29859 0.31634 0.32460 0.32668 0.33088 0.33834 0.34000 0.34292 0.34609 0.35179 0.36157 0.36765 0.37287 0.37518 0.37978 0.38942 0.39018 0.39364 0.39842 0.40737 0.40894 0.41458 0.41814 0.42182 0.43070 0.43700 0.44041 0.45021 0.45332 0.46074 0.47643 0.49171 0.50543 0.51637 0.51756 0.53413 0.53686 0.55909 0.56960 0.58214 0.58657 0.59344 0.63028 0.63713 0.64529 0.65900 0.67645 0.68061 0.70277 0.71700 0.72291 0.73999 0.75678 0.77772 0.79000 0.80914 0.81661 0.82841 0.83893 0.85393 0.87374 0.87765 0.88921 0.91409 0.92149 0.92710 0.95153 0.95746 0.96533 0.97656 0.98532 0.99075 1.00621 1.01361 1.03102 1.03897 1.04962 1.05841 1.06470 1.07800 1.09192 1.10371 1.11353 1.12780 1.14012 1.15180 1.15873 1.16218 1.17850 1.18696 1.19928 1.24956 1.26120 1.26466 1.29583 1.32172 1.34132 1.35809 1.40849 1.48272 1.52632 1.67968 1.72379 1.74767 1.84719 22.23935 22.46870 22.48094 22.51342 22.56916 22.57274 22.59722 22.60496 22.63278 22.64276 22.65354 22.66350 22.70633 22.71650 22.76387 22.80064 31.51113 41.49768 41.51791 41.52397 41.57835 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.313799 -0.447317 -0.474620 -0.430131 -0.340473 -0.129638 -0.428581 -0.027119 -0.292833 0.230428 0.206979 -0.718392 -0.659586 0.480030 -0.513570 -0.149441 -0.393720 0.134356 -0.428138 -0.242859 -0.250790 0.215137 0.218059 0.233440 0.188865 0.240991 0.230985 0.252599 0.218054 0.223668 0.207756 0.222701 0.201930 0.216650 0.277993 0.349608 0.259423 0.216407 0.230110 0.228460 0.372504 0.383876 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N C C C C C C C C C C C C C C C C -0.313799 -0.097709 -0.102116 -0.046255 -0.087874 0.085499 0.022918 0.161747 0.179144 0.230428 0.206979 -0.068915 -0.018305 0.480030 -0.235577 -0.149441 -0.134296 0.134356 -0.211731 -0.012749 -0.022330 0.00000 2.62589296e-01 3.18425818e-01 -6.70139228e-01 2.35337703e+02 5.08711250e+00 2.30017837e+02 -2.93406319e+01 -1.53762271e+01 1.42335269e+02 -9.7253 -4.1979 -0.0009 -0.0008 -0.0006 5.4535 13.9189 17.5003 29.7598 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7949 17.2104 29.5271 48.1089 79.6080 93.2903 105.3031 125.3626 132.7273 156.2415 185.1293 187.9090 199.2354 224.9376 244.1148 251.0270 262.0402 284.2241 288.7403 311.7692 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