Gaussian 09 GINC-KIMIK2125 CBGUSER 000051221 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 384.2085999999997 0 1 AuxInfo=1/0/N:29,12,19,25,27,18,15,28,10,26,22,16,24,17,11,21,13,23,14,20,2,9,8,7,3,6,1,5,4/CRV:4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,26.1,28.1/rA:47OOOOO1O1OOO1CC3CC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;;s1s11s13;s2s10;s13;s3s11;s16s17;s4s12;s5s13;s20;s21;s6s16s22;s7s21;s22;s8s25;s24s26;s4s9;s28;s10;s12;s12;s15;s15;s18;s19;s19;s25;s1;s2;s3;s27;s7;s8;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20716.inp" -scrdir="/scratch/" chk=000051221.chk nprocshared=8 mem=31GB #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 000051221 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 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 5 6 7 7 8 8 9 10 10 10 10 11 11 12 12 12 13 13 13 15 15 16 16 17 18 19 19 20 21 21 22 22 24 25 25 26 27 28 29 29 29 14 39 15 40 17 41 19 28 20 23 24 43 26 44 28 11 12 15 30 14 17 19 31 32 14 16 20 33 34 18 23 18 35 36 37 21 22 24 23 25 27 26 38 27 42 29 45 46 47 1.3652 0.9681 1.4235 0.9721 1.3629 0.9725 1.422 1.3674 1.2242 1.2248 1.3636 0.9687 1.3615 0.9726 1.2236 1.496 1.5519 1.5475 1.0972 1.3952 1.3935 1.5259 1.0932 1.0985 1.3999 1.3964 1.4771 1.0956 1.0924 1.4 1.4772 1.3952 1.0873 1.0956 1.0963 1.4772 1.3964 1.4001 1.4772 1.4001 1.3951 1.395 1.0873 1.3935 1.0875 1.4988 1.093 1.0928 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 14 15 17 19 24 26 11 11 11 12 12 15 10 10 14 10 10 10 19 19 31 14 14 16 1 1 11 2 2 2 10 10 33 13 13 18 3 3 11 16 16 17 4 4 4 12 12 36 5 5 13 20 20 22 21 21 23 6 6 16 7 7 21 22 22 26 8 8 25 24 24 26 4 4 9 28 28 28 45 45 46 1 2 3 4 7 8 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 39 40 41 28 43 44 12 15 30 15 30 30 14 17 17 19 31 32 31 32 32 16 20 20 11 13 13 10 33 34 33 34 34 18 23 23 11 18 18 17 35 35 12 36 37 36 37 37 13 21 21 22 24 24 23 25 25 16 22 22 21 27 27 26 38 38 25 27 27 26 42 42 9 29 29 45 46 47 46 47 47 111.1829 107.7761 109.1528 115.793 110.83 108.9502 113.4587 111.8718 109.7261 109.1386 107.1378 105.0666 120.2279 119.6742 120.0979 112.9272 112.8991 107.6699 109.1851 107.6628 106.128 119.9162 119.5988 120.485 117.7958 122.2184 119.9858 109.2879 106.8755 108.7166 109.8037 114.824 107.0247 119.9177 120.4763 119.606 120.8017 119.0983 120.1 119.9825 120.5278 119.4897 108.6962 110.1346 109.1985 111.0788 109.0818 108.6227 120.5976 120.3647 119.0376 120.4803 119.6065 119.9131 120.4819 119.9199 119.5982 120.4451 120.5161 119.0388 123.0263 116.994 119.9797 119.9812 120.6022 119.4166 119.9991 119.8974 120.1036 120.1025 120.0693 119.8282 126.0719 109.8817 124.0464 109.7711 109.804 109.384 110.6467 108.5754 108.6282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 39 39 40 40 40 41 41 28 28 28 19 19 43 43 44 44 12 12 15 15 30 30 11 11 11 15 15 15 30 30 30 11 11 11 12 12 12 30 30 30 10 10 17 17 10 10 14 14 10 10 10 31 31 31 32 32 32 16 16 20 20 14 14 20 20 14 14 16 16 13 13 23 23 13 13 18 18 3 3 11 11 5 5 13 13 20 20 24 24 20 20 22 22 21 21 25 25 21 21 23 23 7 7 21 21 22 22 38 38 8 8 25 25 4 4 4 9 9 9 1 1 2 2 2 3 3 4 4 4 4 4 7 7 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 28 28 14 14 15 15 15 17 17 19 19 19 28 28 24 24 26 26 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 17 17 17 17 19 19 19 19 19 19 19 19 19 14 14 14 14 16 16 16 16 20 20 20 20 18 18 18 18 23 23 23 23 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 27 27 27 27 26 26 26 26 27 27 27 27 29 29 29 29 29 29 11 13 10 33 34 11 18 12 36 37 9 29 21 27 25 27 14 17 14 17 14 17 19 31 32 19 31 32 19 31 32 2 33 34 2 33 34 2 33 34 1 13 1 13 3 18 3 18 4 36 37 4 36 37 4 36 37 1 11 1 11 18 23 18 23 5 21 5 21 17 35 17 35 6 22 6 22 16 35 16 35 22 24 22 24 23 25 23 25 7 27 7 27 6 16 6 16 26 38 26 38 26 42 26 42 8 27 8 27 24 42 24 42 45 46 47 45 46 47 178.8233 -1.1114 -71.8285 169.4037 54.201 -179.8473 0.2351 -179.9986 58.099 -61.0981 -0.005 179.9698 0.1791 -179.8329 -0.0248 -179.9848 -61.1871 118.8213 62.8214 -117.1702 179.0213 -0.9703 -62.9732 61.4984 178.3089 171.5444 -63.984 52.8265 58.2817 -177.2466 -60.4362 61.4419 178.3723 -61.0012 -172.1615 -55.2311 65.3954 -57.5518 59.3786 -179.995 0.0659 -179.9979 -179.9426 -0.0064 0.0772 179.994 -179.9144 0.0024 -59.1133 62.2124 -178.0871 174.4096 -64.2648 55.4358 59.6087 -179.0656 -59.3651 179.9473 0.014 -0.0579 -179.9912 -0.0176 179.9856 179.9876 -0.0092 -0.1134 179.9775 179.8814 -0.0277 0.0136 179.987 -179.9895 -0.0161 -179.9428 0.0391 0.0604 -179.9578 179.9122 -0.0615 -0.006 -179.9797 -179.8744 0.1304 0.035 -179.9602 -0.0051 179.9999 179.9901 -0.0049 -0.0103 -179.998 179.9945 0.0068 179.95 -0.0318 -0.0549 179.9633 0.0076 -179.9973 -179.9875 0.0076 -179.9997 0.003 -0.0113 179.9914 -179.972 -0.0121 0.0328 179.9927 179.9739 -0.0288 0.014 -179.9887 60.5343 -61.3147 179.5676 -119.4902 118.6607 -0.4569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 282 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 47 47 47 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= 22155 NPrTT= 115144 LenC2= 17730 LenP2D= 54561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 1.17D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00193 0.00291 0.00415 0.00565 0.01082 0.01186 0.01312 0.01477 0.01522 0.01630 0.01662 0.01730 0.01782 0.01846 0.01918 0.01945 0.02119 0.02123 0.02124 0.02135 0.02138 0.02151 0.02159 0.02164 0.02169 0.02197 0.02255 0.02345 0.02956 0.03113 0.03486 0.04206 0.04444 0.04779 0.04881 0.05013 0.05340 0.05581 0.05756 0.06952 0.07287 0.07464 0.08506 0.08867 0.11392 0.11628 0.11726 0.12300 0.13885 0.13981 0.15147 0.15686 0.15980 0.15999 0.16001 0.16051 0.16073 0.16187 0.16450 0.16684 0.18012 0.18469 0.19377 0.20484 0.21995 0.22290 0.23331 0.23574 0.23662 0.23932 0.24877 0.24993 0.24997 0.25000 0.25011 0.25064 0.25141 0.25315 0.25449 0.26578 0.27008 0.27481 0.27987 0.28773 0.30019 0.31763 0.32281 0.32491 0.33297 0.33892 0.33993 0.34059 0.34142 0.34231 0.34363 0.34463 0.34491 0.34514 0.34601 0.34721 0.35063 0.35107 0.35129 0.35274 0.37119 0.39035 0.39959 0.41456 0.41857 0.42586 0.44516 0.44895 0.44975 0.45505 0.45798 0.46034 0.46235 0.46609 0.48601 0.48749 0.49977 0.51627 0.52227 0.52794 0.52857 0.52944 0.53308 0.55186 0.56922 0.68819 0.80151 0.91488 0.93998 0.99232 RFO step: Lambda=-1.68644500D-06. 1 2 3 0.00187154 0.00000238 0.00000000 0.00000265 0.00000180 0.00000180 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.60191 1.97186 2.77430 1.87264 2.63412 1.87105 2.83082 2.63478 2.51372 2.40407 2.58981 1.95314 2.63464 1.87072 2.37216 2.88310 2.94315 2.93823 2.08550 2.69785 2.68366 2.89668 2.09069 2.09258 2.71885 2.70385 2.74369 2.08507 2.09121 2.64667 2.82791 2.68709 2.07059 2.08665 2.08567 2.73934 2.70469 2.72405 2.83340 2.65085 2.67122 2.69089 2.07215 2.65943 2.06335 2.86010 2.08930 2.08141 2.07852 1.87082 1.89726 1.94401 2.07514 1.87415 1.94691 1.94697 1.96904 1.86873 1.92141 1.89136 1.86199 2.13880 2.10623 2.03638 1.99387 1.91392 1.89752 1.88897 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0.00008 0.00093 0.00015 -0.00083 0.00002 2.60217 1.97154 2.77484 1.87254 2.63440 1.87105 2.83001 2.63505 2.51339 2.40416 2.59021 1.95246 2.63475 1.87066 2.37207 2.88287 2.94343 2.93801 2.08544 2.69728 2.68363 2.89690 2.09059 2.09254 2.71854 2.70370 2.74375 2.08497 2.09102 2.64678 2.82758 2.68671 2.07054 2.08656 2.08564 2.73944 2.70457 2.72384 2.83319 2.65089 2.67099 2.69056 2.07210 2.65942 2.06332 2.85968 2.08914 2.08143 2.07854 1.86989 1.89686 1.94350 2.07517 1.87529 1.94660 1.94704 1.96921 1.86883 1.92122 1.89130 1.86188 2.13921 2.10589 2.03632 1.99396 1.91384 1.89722 1.88912 1.89466 1.87121 2.08267 2.09915 2.10126 2.06973 2.09065 2.12269 1.96504 1.81945 1.94122 1.89810 1.92902 1.90690 2.08987 2.10794 2.08536 2.04020 2.10096 2.14187 2.09291 2.07076 2.11950 1.90384 1.89602 1.83737 1.97316 1.93548 1.91258 2.09148 2.08964 2.10206 2.10712 2.09897 2.07710 2.10154 2.10408 2.07756 2.12003 2.11682 2.04634 2.11521 2.06999 2.09799 2.08378 2.06675 2.13266 2.12843 2.03495 2.11980 2.08361 2.09458 2.10499 2.16571 1.92238 2.19484 1.90576 1.93466 1.91704 1.87745 1.90099 1.92712 3.13904 0.01383 -1.12485 3.10404 1.05115 -2.67084 0.48890 2.17504 0.01716 -2.03021 0.02545 -3.09310 0.00013 3.14103 0.00025 3.14108 -1.12082 1.95481 1.05257 -2.15499 3.09578 -0.11177 -1.09706 1.02686 3.06739 2.98609 -1.17318 0.86735 0.95603 3.07995 -1.16271 1.03861 3.04587 -1.14406 -3.05712 -1.04987 1.04338 -1.00871 0.99855 3.09180 -0.03755 3.08734 -3.11565 0.00925 0.07820 -3.08200 -3.12560 -0.00261 -1.21474 0.89667 3.05268 2.93099 -1.24078 0.91523 0.90541 3.01683 -1.11035 3.11330 -0.01140 -0.01249 -3.13719 0.00657 3.14045 3.13233 -0.01696 0.00015 3.13998 -3.12547 0.01436 -0.00012 3.13600 -3.13411 0.00201 -3.13198 0.00833 0.00193 -3.14095 3.12046 -0.01551 -0.00190 -3.13786 3.13685 -0.00578 -0.00298 3.13758 -0.00554 3.13793 3.13708 -0.00263 0.00302 -3.13788 -3.13960 0.00269 -3.13995 0.00292 -0.00021 -3.14052 0.00077 3.14114 -3.13897 0.00140 3.14138 -0.00054 -0.00089 3.14037 -3.14130 0.00110 0.00157 -3.13922 3.14133 0.00007 -0.00103 3.14090 1.36012 -0.70518 -2.83955 -1.75796 2.45993 0.32556 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000350 0.000056 0.009977 0.001871 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.329447e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 5 6 7 7 8 8 9 10 10 10 10 11 11 12 12 12 13 13 13 15 15 16 16 17 18 19 19 20 21 21 22 22 24 25 25 26 27 28 29 29 29 14 39 15 40 17 41 19 28 20 23 24 43 26 44 28 11 12 15 30 14 17 19 31 32 14 16 20 33 34 18 23 18 35 36 37 21 22 24 23 25 27 26 38 27 42 29 45 46 47 1.3769 1.0435 1.4681 0.991 1.3939 0.9901 1.498 1.3943 1.3302 1.2722 1.3705 1.0336 1.3942 0.9899 1.2553 1.5257 1.5575 1.5548 1.1036 1.4276 1.4201 1.5329 1.1063 1.1073 1.4388 1.4308 1.4519 1.1034 1.1066 1.4006 1.4965 1.4219 1.0957 1.1042 1.1037 1.4496 1.4313 1.4415 1.4994 1.4028 1.4135 1.424 1.0965 1.4073 1.0919 1.5135 1.1056 1.1014 1.0999 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 14 15 17 19 24 26 11 11 11 12 12 15 10 10 14 10 10 10 19 19 31 14 14 16 1 1 11 2 2 2 10 10 33 13 13 18 3 3 11 16 16 17 4 4 4 12 12 36 5 5 13 20 20 22 21 21 23 6 6 16 7 7 21 22 22 26 8 8 25 24 24 26 4 4 9 28 28 28 45 45 46 1 2 3 4 7 8 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 39 40 41 28 43 44 12 15 30 15 30 30 14 17 17 19 31 32 31 32 32 16 20 20 11 13 13 10 33 34 33 34 34 18 23 23 11 18 18 17 35 35 12 36 37 36 37 37 13 21 21 22 24 24 23 25 25 16 22 22 21 27 27 26 38 38 25 27 27 26 42 42 9 29 29 45 46 47 46 47 47 107.1902 108.705 111.3838 118.8966 107.381 111.5498 111.5534 112.8177 107.0702 110.0888 108.3669 106.684 122.5445 120.6783 116.676 114.2404 109.6593 108.7197 108.2298 108.5468 107.2136 119.3279 120.2725 120.3932 118.5841 119.7972 121.6125 112.5986 104.2633 111.2373 108.7445 110.4986 109.2526 119.7462 120.7821 119.4702 116.8995 120.377 122.7157 119.9189 118.6526 121.4277 109.0604 108.6321 105.273 113.0656 110.8985 109.5903 119.8244 119.7359 120.4397 120.7319 120.2567 119.0114 120.4155 120.5538 119.0306 121.476 121.2935 117.2305 121.1767 118.6194 120.2039 119.3938 118.4269 122.1793 121.9564 116.5877 121.4558 119.3811 120.0164 120.6025 124.067 110.1521 125.7652 109.1625 110.8466 109.8498 107.54 108.9341 110.4491 -DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 = 0.0001|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 39 39 40 40 40 41 41 28 28 28 19 19 43 43 44 44 12 12 15 15 30 30 11 11 11 15 15 15 30 30 30 11 11 11 12 12 12 30 30 30 10 10 17 17 10 10 14 14 10 10 10 31 31 31 32 32 32 16 16 20 20 14 14 20 20 14 14 16 16 13 13 23 23 13 13 18 18 3 3 11 11 5 5 13 13 20 20 24 24 20 20 22 22 21 21 25 25 21 21 23 23 7 7 21 21 22 22 38 38 8 8 25 25 4 4 4 9 9 1 1 2 2 2 3 3 4 4 4 4 4 7 7 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 28 14 14 15 15 15 17 17 19 19 19 28 28 24 24 26 26 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 17 17 17 17 19 19 19 19 19 19 19 19 19 14 14 14 14 16 16 16 16 20 20 20 20 18 18 18 18 23 23 23 23 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 27 27 27 27 26 26 26 26 27 27 27 27 29 29 29 29 29 11 13 10 33 34 11 18 12 36 37 9 29 21 27 25 27 14 17 14 17 14 17 19 31 32 19 31 32 19 31 32 2 33 34 2 33 34 2 33 34 1 13 1 13 3 18 3 18 4 36 37 4 36 37 4 36 37 1 11 1 11 18 23 18 23 5 21 5 21 17 35 17 35 6 22 6 22 16 35 16 35 22 24 22 24 23 25 23 25 7 27 7 27 6 16 6 16 26 38 26 38 26 42 26 42 8 27 8 27 24 42 24 42 45 46 47 45 46 179.9074 0.8001 -64.3205 177.9721 60.3392 -152.8518 28.1387 124.8081 1.1711 -116.1423 1.4449 -177.1845 -0.0155 179.9376 -0.0172 179.9445 -64.2881 111.9321 60.2417 -123.5381 177.3075 -6.4723 -62.8394 58.8404 175.768 171.1153 -67.2049 49.7228 54.7863 176.4661 -66.6063 59.6237 174.6518 -65.4402 -175.0489 -60.0208 59.8872 -57.6702 57.3579 177.2658 -2.2142 176.8761 -178.5763 0.514 4.4565 -176.5591 -179.1091 -0.1247 -69.5835 51.3818 174.9331 167.9536 -71.0811 52.4702 51.9044 172.8697 -63.579 178.4367 -0.6427 -0.6437 -179.7232 0.3634 179.9196 179.4427 -1.0012 -0.0841 179.9444 -179.1546 0.8738 0.0145 179.695 -179.5475 0.1329 -179.4858 0.4878 0.0716 -179.9548 178.8129 -0.8585 -0.1373 -179.8086 179.8027 -0.2377 -0.2257 179.7339 -0.2806 179.8206 179.7592 -0.1395 0.1342 -179.8181 -179.9054 0.1423 -179.8733 0.1531 0.027 -179.9466 0.0402 179.9763 -179.86 0.0761 180.001 -0.0184 -0.0455 179.9351 -179.9799 0.0602 0.0865 -179.8734 179.9811 0.0006 -0.057 179.9625 77.8685 -40.408 -162.7474 -100.7323 140.9912 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.2085999999997 AuxInfo=1/0/N:29,12,19,25,27,18,15,28,10,26,22,16,24,17,11,21,13,23,14,20,2,9,8,7,3,6,1,5,4/CRV:4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,26.1,28.1/rA:47OOOOO1O1OOO1CC3CC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;;s1s11s13;s2s10;s13;s3s11;s16s17;s4s12;s5s13;s20;s21;s6s16s22;s7s21;s22;s8s25;s24s26;s4s9;s28;s10;s12;s12;s15;s15;s18;s19;s19;s25;s1;s2;s3;s27;s7;s8;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.809028 0.000000 4.760427 3.737198 0.000000 4.996705 5.096993 3.511076 0.000000 2.545147 5.840672 6.341844 7.090453 0.000000 5.997466 7.034025 5.028599 7.541125 5.343968 0.000000 5.101823 8.207581 8.507276 9.459459 2.559690 6.004108 0.000000 8.490405 10.708414 9.737938 11.631943 6.333173 5.043894 4.736759 0.000000 6.351220 7.226207 4.864886 2.310235 7.936171 7.835511 9.987568 11.701833 0.000000 2.786271 2.424151 2.834979 2.927352 5.145896 6.466524 7.668491 10.260091 4.936380 0.000000 2.363651 2.929165 2.396776 3.609822 4.190454 4.998744 6.585066 8.814229 5.137783 1.496008 0.000000 2.957674 3.773730 3.950950 2.396155 5.351199 7.321959 7.861538 10.799882 4.222042 1.551880 2.548489 0.000000 2.421067 4.646216 4.156516 5.619353 2.349781 3.602610 4.352031 6.487060 6.521395 3.793005 2.420473 4.426651 0.000000 1.365225 3.612794 3.666590 4.627286 2.796509 4.767909 5.227492 7.864733 5.885934 2.507226 1.395191 3.123556 1.399929 0.000000 2.960049 1.423542 3.913703 4.270433 5.340295 7.279713 7.849027 10.768263 6.398599 1.547489 2.521432 2.525420 4.399605 3.103885 0.000000 3.683909 5.060445 3.658077 5.771512 3.603222 2.348578 5.161732 6.183934 6.490314 4.289656 2.793660 5.111692 1.396408 2.420676 5.075304 0.000000 3.644226 3.548692 1.362947 3.841832 5.000606 4.188086 7.144948 8.594052 5.098217 2.498792 1.393490 3.607624 2.793669 2.416259 3.570279 2.420469 0.000000 4.157331 4.593012 2.377740 4.987621 4.769109 2.794124 6.537116 7.360210 5.816522 3.783493 2.416276 4.777464 2.420740 2.792847 4.737045 1.399981 1.395181 0.000000 3.905217 4.970531 3.914082 1.422026 5.937558 7.195536 8.294582 10.831492 2.722236 2.565462 3.102146 1.525881 4.791954 3.756347 3.901101 5.223835 3.733514 4.770703 0.000000 2.860324 5.707990 5.633654 6.834466 1.224186 4.119786 2.876580 5.632274 7.585339 4.993249 3.768972 5.412056 1.477148 2.486875 5.391585 2.494953 4.270776 3.777642 5.828168 0.000000 4.336041 6.922415 6.484291 7.982906 2.347124 3.603148 2.429194 4.155130 8.493135 6.309753 4.966512 6.784030 2.546039 3.823692 6.758770 2.903907 5.158733 4.303691 7.045430 1.477193 0.000000 5.148860 7.206958 6.176687 8.090820 3.601425 2.349385 3.688285 3.663786 8.469410 6.620240 5.158710 7.249684 2.903812 4.303543 7.216860 2.546111 4.966579 3.823860 7.346078 2.494904 1.396372 0.000000 4.915814 6.396657 4.864567 7.092663 4.119181 1.224788 4.923787 4.874171 7.530094 5.766803 4.270831 6.545120 2.494900 3.777570 6.507134 1.477212 3.769095 2.487065 6.552684 2.894998 2.494925 1.477195 0.000000 5.209541 8.030482 7.862893 9.176420 2.792385 4.768786 1.363635 3.658143 9.615959 7.479995 6.219574 7.834318 3.823920 4.972993 7.813703 4.303823 6.524988 5.703703 8.137095 2.487168 1.400113 2.420767 3.777722 0.000000 6.523670 8.516320 7.350768 9.363466 4.766607 2.795334 4.155205 2.387243 9.573964 7.998646 6.524884 8.628185 4.303666 5.703494 8.594007 3.823867 6.219538 4.973029 8.652467 3.777704 2.420798 1.400053 2.487012 2.792920 0.000000 7.129083 9.433604 8.586086 10.394098 4.997058 4.189143 3.635893 1.361460 10.577597 8.945064 7.517235 9.470600 5.158651 6.524713 9.440542 4.966501 7.386969 6.219423 9.556886 4.270824 2.793671 2.420391 3.768920 2.416266 1.395037 0.000000 6.567432 9.218560 8.809592 10.310604 4.186295 4.999698 2.352215 2.384680 10.596685 8.718334 7.387016 9.119906 4.966543 6.219405 9.095946 5.158758 7.517322 6.524874 9.328357 3.769110 2.420505 2.793602 4.270755 1.395130 2.416198 1.393495 0.000000 6.084132 6.351781 4.122766 1.367408 7.942827 7.825344 10.164972 11.976306 1.223569 4.203005 4.627622 3.666684 6.388894 5.597119 5.606920 6.351760 4.576207 5.511696 2.363078 7.588416 8.594479 8.567014 7.523722 9.791561 9.743232 10.808459 10.830313 0.000000 7.232258 6.785973 4.384435 2.347366 9.171824 8.509181 11.422157 12.973862 2.407680 4.981539 5.497218 4.726208 7.432974 6.650367 6.261563 7.224971 5.213049 6.174700 3.669390 8.738143 9.706309 9.548062 8.368857 10.969508 10.688036 11.841515 11.969333 1.498788 0.000000 3.865421 2.589150 2.326468 2.548138 6.145665 6.743143 8.630198 10.903941 4.701546 1.097195 2.133052 2.148406 4.553388 3.407051 2.116901 4.770096 2.562464 3.955881 2.761150 5.871088 7.099391 7.240327 6.217714 8.340114 8.578916 9.625140 9.519884 3.769004 4.253949 0.000000 2.339093 4.174010 4.729071 3.336013 4.651823 7.415316 7.126765 10.420521 4.827282 2.218963 2.863203 1.093236 4.198093 2.921131 2.834304 5.132700 4.110954 5.096421 2.149385 4.920829 6.339471 6.993573 6.503499 7.253123 8.369586 9.075793 8.583033 4.489340 5.682321 3.084728 0.000000 3.786528 3.949394 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AuxInfo=1/0/N:29,12,19,25,27,18,15,28,10,26,22,16,24,17,11,21,13,23,14,20,2,9,8,7,3,6,1,5,4/CRV:4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,26.1,28.1/rA:47OOOOO1O1OOO1CC3CC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;;s1s11s13;s2s10;s13;s3s11;s16s17;s4s12;s5s13;s20;s21;s6s16s22;s7s21;s22;s8s25;s24s26;s4s9;s28;s10;s12;s12;s15;s15;s18;s19;s19;s25;s1;s2;s3;s27;s7;s8;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.841415 0.000000 4.808764 3.954835 0.000000 5.331661 5.378552 3.648686 0.000000 2.504700 5.901322 6.422344 7.404534 0.000000 6.114900 7.387379 5.148096 7.813160 5.533875 0.000000 5.039322 8.253965 8.547489 9.729031 2.535323 6.122234 0.000000 8.527520 10.973995 9.905269 11.965658 6.421213 5.170805 4.777367 0.000000 5.888212 6.173283 2.871857 2.341057 7.428052 6.232163 9.453829 10.751311 0.000000 2.908560 2.515385 2.831786 3.114826 5.253772 6.643910 7.744089 10.441958 4.059594 0.000000 2.411404 3.038847 2.398119 3.860139 4.267747 5.155183 6.624320 8.966277 3.955671 1.525671 0.000000 3.137611 3.869124 3.875631 2.468481 5.466750 7.406843 7.937971 10.916276 3.989739 1.557450 2.549347 0.000000 2.436107 4.815947 4.213423 5.924848 2.408011 3.704714 4.334089 6.544637 5.475295 3.913755 2.502298 4.511486 0.000000 1.376871 3.701410 3.686345 4.919633 2.840144 4.893648 5.226420 7.957835 4.985180 2.590225 1.427638 3.201090 1.438756 0.000000 3.049494 1.468096 3.977006 4.415381 5.438391 7.543063 7.934128 11.001667 5.577597 1.554842 2.566139 2.550824 4.551914 3.190719 0.000000 3.733273 5.313087 3.717729 6.039257 3.708618 2.417838 5.189618 6.267578 5.054627 4.412109 2.888113 5.161842 1.430815 2.476666 5.261175 0.000000 3.682341 3.788341 1.393914 4.068730 5.061211 4.274114 7.153714 8.706090 3.378524 2.560349 1.420134 3.588547 2.819718 2.423912 3.690634 2.443385 0.000000 4.207354 4.879585 2.443265 5.218773 4.856606 2.852925 6.559128 7.463481 4.040726 3.884657 2.494296 4.785371 2.448948 2.830699 4.911290 1.400559 1.421946 0.000000 4.096079 5.094828 3.796721 1.498004 6.072104 7.198549 8.377316 10.909418 2.834514 2.595310 3.115107 1.532858 4.857642 3.838773 3.939784 5.221447 3.672529 4.713597 0.000000 2.855531 5.825718 5.665245 7.122971 1.330205 4.203685 2.882482 5.672009 6.757907 5.096132 3.823613 5.504097 1.451899 2.506819 5.524794 2.501457 4.271554 3.778086 5.906144 0.000000 4.304963 7.059610 6.529949 8.249622 2.404918 3.702802 2.449794 4.222626 7.561803 6.401051 5.020455 6.841004 2.518319 3.832659 6.889741 2.910309 5.165003 4.310850 7.080611 1.449599 0.000000 5.172317 7.432405 6.254065 8.368472 3.709419 2.418290 3.737834 3.729479 7.298684 6.748608 5.253440 7.318612 2.916665 4.355367 7.405002 2.557516 5.000628 3.842056 7.369448 2.504065 1.431263 0.000000 4.981066 6.677833 4.945668 7.361189 4.261696 1.272181 4.992671 4.965757 6.096678 5.908174 4.384461 6.609857 2.545238 3.856111 6.721627 1.496467 3.811474 2.502640 6.554124 2.931504 2.543525 1.499372 0.000000 5.195252 8.168754 7.947057 9.479538 2.837158 4.892745 1.370466 3.683409 8.891949 7.602890 6.306228 7.932979 3.835550 5.013819 7.964478 4.351774 6.570803 5.752288 8.223378 2.507004 1.441504 2.475410 3.856168 0.000000 6.545164 8.756164 7.443288 9.637883 4.865869 2.844322 4.214246 2.464332 8.397595 8.131816 6.626118 8.694985 4.319418 5.758130 8.790952 3.840094 6.264139 5.000644 8.669167 3.787642 2.461205 1.402770 2.501444 2.843951 0.000000 7.134186 9.644701 8.688583 10.683470 5.068040 4.267414 3.677172 1.394191 9.590015 9.079949 7.619236 9.549875 5.172372 6.575839 9.627576 4.997881 7.440589 6.263024 9.598773 4.278832 2.829253 2.440532 3.809941 2.435283 1.423960 0.000000 6.573316 9.397056 8.917582 10.623462 4.250200 5.115189 2.394182 2.383400 9.818230 8.861438 7.495406 9.226553 4.993406 6.279214 9.275812 5.214060 7.581865 6.586270 9.413182 3.798881 2.475122 2.846927 4.346200 1.413547 2.469751 1.407309 0.000000 6.036976 5.901166 3.185590 1.394268 7.897844 7.293985 10.097530 11.777194 1.255293 3.795863 4.168657 3.570650 6.093027 5.328746 5.206892 5.874938 3.882797 4.853016 2.491298 7.388278 8.350327 8.229190 7.062767 9.662366 9.406377 10.563974 10.687893 0.000000 7.329030 6.539542 3.961862 2.385092 9.303148 8.413105 11.542188 13.107200 2.467240 4.786719 5.356671 4.682129 7.439463 6.634003 6.000044 7.140592 4.982180 5.984484 3.798486 8.784586 9.744049 9.554942 8.305028 11.086380 10.705992 11.916418 12.097292 1.513499 0.000000 3.975618 2.712068 2.272962 2.743071 6.234320 6.854246 8.679383 11.044967 3.610879 1.103599 2.129342 2.174114 4.631240 3.456840 2.149587 4.836892 2.582756 4.004260 2.790370 5.933526 7.149535 7.317376 6.299257 8.427994 8.660968 9.715524 9.624586 3.198930 3.950654 0.000000 2.458058 4.222780 4.612593 3.409864 4.691680 7.417978 7.133912 10.441203 4.742232 2.192950 2.787450 1.106345 4.188932 2.907898 2.847590 5.093130 4.017051 5.020512 2.152832 4.935349 6.311096 6.973770 6.481470 7.270035 8.346695 9.065481 8.605105 4.491356 5.702991 3.089871 0.000000 3.942395 4.057733 4.572743 2.628660 6.352968 8.470126 8.844489 11.988365 4.610511 2.181483 3.492711 1.107345 5.551612 4.186860 2.690610 6.224014 4.505864 5.785606 2.157703 6.504359 7.875202 8.395358 7.687449 8.926141 9.778876 10.615031 10.247003 3.912912 4.748427 2.536707 1.781941 0.000000 3.973034 2.042286 4.566104 4.393664 6.418280 8.555554 8.927034 12.091162 5.911256 2.176591 3.500079 2.771052 5.613168 4.221996 1.103371 6.296329 4.535793 5.845612 4.153826 6.577563 7.960992 8.485332 7.771851 9.015195 9.874962 10.713890 10.342667 5.313037 5.899639 2.444146 3.214253 2.450797 0.000000 2.393618 2.134690 4.761598 5.043641 4.730103 7.667759 7.206419 10.639346 6.221185 2.201641 2.874295 2.798155 4.331078 2.980230 1.106623 5.300330 4.191265 5.240718 4.275896 5.050837 6.463680 7.173805 6.707233 7.396745 8.558387 9.254375 8.755715 5.935809 6.867566 3.079779 2.647032 3.001492 1.802017 0.000000 5.303027 5.661243 2.711441 5.724652 5.819430 2.508346 7.303608 7.547451 4.168544 4.761158 3.486859 5.669097 3.435768 3.926392 5.817922 2.152630 2.201658 1.095707 5.427766 4.651695 4.934284 4.169986 2.683956 6.356686 5.108154 6.472817 7.009591 5.102790 6.084388 4.685973 6.001721 6.633039 6.696455 6.243477 0.000000 3.939628 5.307071 3.388804 2.126083 5.593793 6.201407 7.767968 9.963108 2.343468 2.834342 2.774917 2.212508 4.157034 3.398754 4.317332 4.354573 3.068169 3.878197 1.104207 5.237858 6.287643 6.454182 5.602303 7.477282 7.710558 8.682654 8.591787 2.530657 4.019608 3.061537 2.605265 3.102031 4.763610 4.614692 4.552726 0.000000 4.611484 6.005323 4.878927 2.081629 6.446166 7.945510 8.656899 11.351337 3.511098 3.547016 4.078214 2.185121 5.540366 4.572873 4.732940 6.004346 4.700999 5.634954 1.103689 6.416240 7.572649 7.952141 7.262716 8.604194 9.218422 10.057129 9.794186 3.135723 4.340730 3.824548 2.451989 2.528796 4.843035 4.914379 6.348219 1.804063 0.000000 7.284536 9.193105 7.512009 9.899383 5.823994 2.489758 5.310711 2.757647 8.438777 8.564144 7.040224 9.191631 4.934083 6.353156 9.307208 4.158910 6.464401 5.099693 9.058224 4.655299 3.443991 2.152816 2.674932 3.940346 1.096533 2.212052 3.471492 9.515404 10.738296 8.973559 8.954393 10.282783 10.379738 9.188352 4.969077 8.052773 9.653461 0.000000 1.043464 4.692265 5.622552 6.243127 1.546715 6.073851 4.053540 7.837594 6.647482 3.940452 3.267043 4.095219 2.413434 1.958014 4.024235 3.838418 4.381729 4.621263 4.929983 2.255808 3.660253 4.737687 4.851358 4.350080 6.043372 6.457231 5.755400 6.907014 8.253019 4.992676 3.297906 4.898754 4.944815 3.262763 5.694603 4.666874 5.336536 6.889354 0.000000 3.490405 0.990958 3.784136 5.719762 5.261873 6.574808 7.512345 10.060649 6.190989 2.730259 2.714731 4.165378 4.095679 3.175200 2.017527 4.555774 3.366382 4.246503 5.295230 5.078470 6.234418 6.568130 5.849525 7.351663 7.863662 8.748512 8.536421 6.119518 6.886757 3.053634 4.393613 4.580751 2.874892 2.401787 5.042305 5.308941 6.237734 8.299873 4.227477 0.000000 5.578933 4.927438 0.990119 3.949480 6.988171 4.923143 8.965069 9.888415 2.571702 3.739515 3.206189 4.605490 4.676666 4.376776 4.956413 3.922208 1.982365 2.545750 4.235203 6.108937 6.812478 6.350802 4.945770 8.248372 7.431291 8.743747 9.109681 3.144297 3.824740 3.152901 5.342857 5.318279 5.516734 5.723330 2.430471 3.688795 5.253826 7.369075 6.326355 4.720203 0.000000 7.341586 10.265162 9.968129 11.561292 4.906484 6.183847 2.628844 2.605301 10.829644 9.775290 8.456028 10.081151 5.964471 7.185793 10.119611 6.278981 8.618722 7.660032 10.302603 4.679938 3.465612 3.938782 5.438012 2.175888 3.459133 2.176516 1.091876 11.680334 13.108030 10.583107 9.391043 11.074701 11.171118 9.525212 8.100377 9.514117 10.623210 4.377456 6.449473 9.415323 10.182057 0.000000 4.072773 7.386102 7.887187 8.910359 1.598691 6.104248 1.033557 5.600018 8.814515 6.852295 5.827828 7.012389 3.713960 4.405537 6.991049 4.780593 6.502213 6.082474 7.542809 2.304658 2.437990 3.860511 4.885192 1.947479 4.640943 4.382677 3.242304 9.367701 10.802218 7.826715 6.180113 7.883965 7.958946 6.226059 6.932317 7.013286 7.823728 5.714953 3.062161 6.699558 8.380960 3.630366 0.000000 8.966620 11.204924 9.857263 12.069020 7.021536 4.888915 5.608215 0.989941 10.690016 10.659602 9.153368 11.190741 6.827932 8.264071 11.291839 6.344167 8.740533 7.422546 11.103894 6.133508 4.700870 3.919284 4.932536 4.414808 2.527863 1.984351 3.232648 11.766869 13.042887 11.177300 10.801626 12.278018 12.381656 11.019330 7.361866 10.115378 11.589302 2.399359 8.360703 10.284014 9.751486 3.580039 6.360268 0.000000 7.278625 5.917293 3.648549 2.789923 9.354414 8.476415 11.658005 13.274016 3.055632 4.531641 5.205204 4.717625 7.446907 6.576916 5.563225 7.151478 4.827197 5.929416 4.167172 8.839720 9.838376 9.653314 8.367388 11.206958 10.832749 12.064330 12.242454 2.147462 1.105609 3.544413 5.801318 4.707773 5.402630 6.532422 6.033370 4.445888 4.868094 10.864939 8.249168 6.324808 3.634363 13.266013 10.895001 13.208716 0.000000 7.787744 7.057904 4.911452 2.532400 9.855491 9.379149 12.140266 13.941407 3.269777 5.258422 6.025347 4.892491 8.159893 7.252993 6.377430 7.993519 5.846138 6.912192 4.005061 9.452130 10.477582 10.386196 9.200163 11.775766 11.565939 12.728987 12.833689 2.165713 1.101434 4.493674 5.891954 4.749192 6.118814 7.202245 7.092183 4.447842 4.314506 11.650753 8.724180 7.509332 4.869508 13.815831 11.360243 13.918429 1.780315 0.000000 8.088168 7.361595 4.347517 3.312732 9.903047 8.414111 12.030300 13.216111 2.641735 5.651674 6.015521 5.619043 7.915850 7.270935 6.922372 7.437763 5.418011 6.226812 4.616218 9.269791 10.107430 9.774221 8.463824 11.470341 10.833780 12.092624 12.389427 2.151972 1.099903 4.809547 6.600699 5.784411 6.898972 7.793506 6.139825 4.638745 5.128722 10.760370 8.967385 7.624436 3.958846 13.419290 11.354147 13.074395 1.794808 1.808165 0.000000 0.3148172 0.0866995 0.0769412 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= 304 304 305 306 306 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 22155 NPrTT= 115144 LenC2= 17740 LenP2D= 54576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 1.25D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 306 306 307 307 307 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1447.65564021170 -1447.74596707436 -0.090326862653 -1447.78762216026 -0.041655085908 -1446.06349976901 1.724122391257 -1448.01497001005 -1.951470241048 -1446.26143996879 1.753530041265 -1448.04687527190 -1.785435303109 -1448.15320432337 -0.106329051467 -1448.19052513862 -0.037320815257 -1448.19395147079 -0.003426332166 -1448.19439953515 -0.000448064362 -1448.19444827367 -0.000048738520 -1448.19445864958 -0.000010375910 -1448.19461147595 -0.000152826368 -1448.19460917926 0.000002296692 -1448.19461268197 -0.000003502717 -1448.19461267861 0.000000003365 -1448.19461280720 -0.000000128593 -1448.19461281521 -0.000000008005 -1448.19461281561 -0.000000000406 -1448.19461281569 -0.000000000077 -1448.19461281564 0.000000000053 -1448.19461282 22 1.443883033991e+03 -8.971676522072e+03 3.288613699355e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1438349715. IVT= 342036 IEndB= 342036 NGot= 4160749568 MDV= 2739882582 LenX= 2739882582 LenY= 2739775865 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= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.06929827e-01 -6.70786410e-01 5.38529964e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.034929212 0.002646767 0.007153384 0.009798141 0.003744905 0.030352797 0.024221079 0.006952551 0.000929357 0.012964939 -0.000557230 0.017639463 0.007151214 0.097238492 -0.051620871 -0.004224200 -0.062121730 0.032930921 -0.034383846 -0.002042479 -0.007162217 -0.022705024 0.003848092 -0.007545695 -0.022391986 -0.008876343 -0.037785244 0.012278828 0.017784672 -0.011917981 0.027822394 0.010589534 0.000514158 0.006833021 -0.006574164 0.002665013 -0.027227023 0.011238416 -0.012236190 0.000010178 0.001038578 -0.001842053 0.004212192 0.000983157 -0.010457076 0.004853478 -0.010773879 0.006756726 -0.017816216 -0.000718873 -0.003387190 -0.013853982 -0.006831280 0.000666988 -0.021673501 0.026500468 -0.013868344 -0.008504901 -0.093473842 0.048864233 0.031961597 0.013054819 0.000494006 -0.008565889 -0.010648842 0.003693579 0.003012133 0.036762901 -0.019304287 -0.013588714 0.007294929 -0.007260286 0.013694487 -0.007412017 0.007354289 0.010212065 0.009894158 -0.002862824 -0.017951529 0.002598140 -0.005698820 0.026168548 -0.009809159 0.028002823 0.003202033 -0.007176218 -0.001031727 0.000638774 -0.004121296 0.001831602 -0.007039008 0.001484454 -0.001351972 0.005860056 0.003087578 0.001399515 0.006467269 -0.000740360 0.001049396 -0.005425745 0.002153334 -0.011943756 -0.005966433 -0.006274065 0.001959064 -0.005327156 -0.004657612 -0.002467533 0.000161028 -0.001016712 -0.007981532 0.005005871 -0.005811422 0.004351781 -0.034382201 0.008044604 -0.012379167 -0.014565807 -0.005031091 0.005535257 0.000720271 -0.014300297 0.008379187 -0.002093544 0.002449181 -0.001840777 0.032747806 0.012126858 0.001326329 -0.004154022 -0.015142939 0.007249866 0.001048718 0.002267623 0.008000349 0.004992352 0.004035431 0.005213336 0.000873044 -0.003707788 -0.002367876 0.097238492 0.018946628 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1448.23759159289 -1448.23856184807 -0.000970255179 -1448.23851764603 0.000044202043 -1448.23856663632 -0.000048990295 -1448.23875558332 -0.000188946993 -1448.23875386657 0.000001716749 -1448.23875639975 -0.000002533185 -1448.23875642235 -0.000000022603 -1448.23875659015 -0.000000167796 -1448.23875659575 -0.000000005598 -1448.23875659617 -0.000000000425 -1448.23875659631 -0.000000000138 -1448.23875659630 0.000000000006 -1448.23875660 13 1.441693063404e+03 -8.949720907171e+03 3.279215786555e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1438349715. IVT= 342036 IEndB= 342036 NGot= 4160749568 MDV= 2739882582 LenX= 2739882582 LenY= 2739775865 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= 53301 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.14231 0.50443 0.20655 0.43768 0.14936 0.48068 0.14939 0.50159 0.24322 0.50423 0.24444 0.50531 0.25267 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.415310 -0.429977 -0.430643 -0.256435 -0.476627 -0.183202 -0.392266 -0.410702 -0.288394 -0.177221 0.145939 -0.439281 0.093161 0.051447 -0.401164 0.361851 0.219029 -0.678379 -0.306362 0.110944 0.076283 0.363649 -0.318464 0.174737 -0.621423 0.371966 -0.512884 0.318778 -0.754207 0.280473 0.246907 0.220612 0.214752 0.228836 0.294193 0.250777 0.223290 0.290439 0.409725 0.340440 0.384260 0.289019 0.412965 0.369925 0.255197 0.251329 0.242021 0.00000 1.51307523e-01 -1.11744440e+00 -3.71152889e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3846 -2.8403 -0.9434 3.0174 -152.7165 -171.9697 -175.0580 4.6703 -12.8034 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-0.000003707 0.000006573 -0.000130626 0.000091769 -0.000094827 0.000017975 0.000034515 -0.000006834 0.000001615 -0.000062881 -0.000023283 0.000014206 -0.000031403 -0.000016807 0.000016755 -0.000009724 -0.000026948 384.2085999999997 AuxInfo=1/0/N:29,12,19,25,27,18,15,28,10,26,22,16,24,17,11,21,13,23,14,20,2,9,8,7,3,6,1,5,4/CRV:4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,26.1,28.1/rA:47OOOOO1O1OOO1CC3CC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;;s1s11s13;s2s10;s13;s3s11;s16s17;s4s12;s5s13;s20;s21;s6s16s22;s7s21;s22;s8s25;s24s26;s4s9;s28;s10;s12;s12;s15;s15;s18;s19;s19;s25;s1;s2;s3;s27;s7;s8;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000051221 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H18O9)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 384.2085999999997 0 1 AuxInfo=1/0/N:29,12,19,25,27,18,15,28,10,26,22,16,24,17,11,21,13,23,14,20,2,9,8,7,3,6,1,5,4/CRV:4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,26.1,28.1/rA:47OOOOO1O1OOO1CC3CC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;;s1s11s13;s2s10;s13;s3s11;s16s17;s4s12;s5s13;s20;s21;s6s16s22;s7s21;s22;s8s25;s24s26;s4s9;s28;s10;s12;s12;s15;s15;s18;s19;s19;s25;s1;s2;s3;s27;s7;s8;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23294.inp" -scrdir="/scratch/" chk=000051221-Freq.chk nprocshared=8 mem=31GB #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 000051221 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 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000531 0.000112 0.106515 0.025136 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.024232e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2780.5733490545 326 768 326 105 105 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.2085999999997 AuxInfo=1/0/N:29,12,19,25,27,18,15,28,10,26,22,16,24,17,11,21,13,23,14,20,2,9,8,7,3,6,1,5,4/CRV:4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,26.1,28.1/rA:47OOOOO1O1OOO1CC3CC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;;s1s11s13;s2s10;s13;s3s11;s16s17;s4s12;s5s13;s20;s21;s6s16s22;s7s21;s22;s8s25;s24s26;s4s9;s28;s10;s12;s12;s15;s15;s18;s19;s19;s25;s1;s2;s3;s27;s7;s8;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.841415 0.000000 4.808764 3.954835 0.000000 5.331660 5.378552 3.648686 0.000000 2.504700 5.901322 6.422344 7.404534 0.000000 6.114900 7.387379 5.148096 7.813160 5.533875 0.000000 5.039321 8.253965 8.547488 9.729030 2.535322 6.122234 0.000000 8.527520 10.973996 9.905268 11.965657 6.421213 5.170804 4.777368 0.000000 5.888212 6.173283 2.871857 2.341057 7.428052 6.232163 9.453829 10.751311 0.000000 2.908560 2.515385 2.831786 3.114826 5.253772 6.643910 7.744088 10.441957 4.059593 0.000000 2.411405 3.038847 2.398118 3.860139 4.267747 5.155182 6.624320 8.966277 3.955670 1.525671 0.000000 3.137611 3.869124 3.875630 2.468481 5.466750 7.406844 7.937971 10.916276 3.989739 1.557450 2.549348 0.000000 2.436106 4.815947 4.213422 5.924848 2.408011 3.704714 4.334089 6.544638 5.475295 3.913754 2.502297 4.511485 0.000000 1.376871 3.701411 3.686345 4.919632 2.840144 4.893648 5.226419 7.957834 4.985180 2.590225 1.427639 3.201090 1.438755 0.000000 3.049495 1.468096 3.977006 4.415380 5.438392 7.543063 7.934128 11.001667 5.577597 1.554842 2.566140 2.550823 4.551913 3.190719 0.000000 3.733273 5.313087 3.717729 6.039257 3.708618 2.417839 5.189618 6.267578 5.054627 4.412108 2.888113 5.161841 1.430815 2.476666 5.261175 0.000000 3.682341 3.788342 1.393914 4.068730 5.061211 4.274114 7.153714 8.706090 3.378524 2.560348 1.420133 3.588547 2.819718 2.423912 3.690635 2.443385 0.000000 4.207354 4.879585 2.443264 5.218773 4.856606 2.852925 6.559129 7.463482 4.040726 3.884656 2.494296 4.785371 2.448949 2.830699 4.911289 1.400560 1.421945 0.000000 4.096079 5.094829 3.796720 1.498004 6.072104 7.198549 8.377315 10.909418 2.834513 2.595310 3.115108 1.532859 4.857642 3.838773 3.939785 5.221446 3.672529 4.713597 0.000000 2.855532 5.825719 5.665245 7.122971 1.330205 4.203684 2.882482 5.672009 6.757907 5.096132 3.823613 5.504098 1.451899 2.506819 5.524795 2.501456 4.271554 3.778087 5.906144 0.000000 4.304963 7.059610 6.529949 8.249622 2.404918 3.702802 2.449795 4.222625 7.561803 6.401051 5.020455 6.841005 2.518319 3.832659 6.889742 2.910309 5.165002 4.310850 7.080611 1.449599 0.000000 5.172317 7.432405 6.254064 8.368472 3.709418 2.418290 3.737834 3.729479 7.298684 6.748607 5.253440 7.318612 2.916665 4.355366 7.405002 2.557516 5.000628 3.842056 7.369448 2.504064 1.431262 0.000000 4.981067 6.677834 4.945667 7.361189 4.261696 1.272181 4.992672 4.965757 6.096678 5.908173 4.384460 6.609857 2.545239 3.856111 6.721627 1.496467 3.811474 2.502641 6.554124 2.931504 2.543525 1.499372 0.000000 5.195251 8.168754 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4.572743 2.628659 6.352969 8.470126 8.844490 11.988365 4.610510 2.181484 3.492712 1.107345 5.551611 4.186861 2.690610 6.224013 4.505864 5.785606 2.157703 6.504360 7.875203 8.395357 7.687449 8.926141 9.778877 10.615031 10.247003 3.912912 4.748427 2.536707 1.781941 0.000000 3.973034 2.042285 4.566105 4.393663 6.418280 8.555554 8.927033 12.091162 5.911255 2.176592 3.500080 2.771051 5.613168 4.221996 1.103371 6.296328 4.535794 5.845612 4.153826 6.577563 7.960992 8.485331 7.771851 9.015195 9.874962 10.713890 10.342667 5.313037 5.899639 2.444146 3.214253 2.450797 0.000000 2.393618 2.134689 4.761597 5.043640 4.730104 7.667759 7.206419 10.639346 6.221184 2.201640 2.874295 2.798154 4.331077 2.980231 1.106623 5.300329 4.191265 5.240717 4.275897 5.050838 6.463680 7.173805 6.707233 7.396745 8.558387 9.254375 8.755715 5.935809 6.867566 3.079779 2.647032 3.001493 1.802016 0.000000 5.303028 5.661244 2.711440 5.724652 5.819430 2.508346 7.303608 7.547451 4.168544 4.761158 3.486858 5.669097 3.435769 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3.739515 3.206189 4.605490 4.676667 4.376776 4.956413 3.922208 1.982365 2.545750 4.235203 6.108938 6.812479 6.350802 4.945770 8.248372 7.431291 8.743748 9.109681 3.144297 3.824739 3.152901 5.342857 5.318280 5.516734 5.723329 2.430471 3.688796 5.253826 7.369076 6.326355 4.720204 0.000000 7.341585 10.265162 9.968129 11.561292 4.906483 6.183847 2.628844 2.605301 10.829645 9.775290 8.456028 10.081151 5.964471 7.185793 10.119612 6.278981 8.618722 7.660033 10.302603 4.679938 3.465612 3.938782 5.438012 2.175888 3.459133 2.176516 1.091875 11.680335 13.108030 10.583107 9.391043 11.074702 11.171118 9.525212 8.100378 9.514117 10.623211 4.377456 6.449473 9.415323 10.182057 0.000000 4.072773 7.386102 7.887187 8.910358 1.598691 6.104248 1.033556 5.600018 8.814515 6.852295 5.827828 7.012389 3.713960 4.405537 6.991049 4.780592 6.502213 6.082474 7.542809 2.304657 2.437990 3.860511 4.885193 1.947479 4.640942 4.382676 3.242304 9.367701 10.802218 7.826716 6.180113 7.883966 7.958946 6.226060 6.932317 7.013286 7.823728 5.714953 3.062161 6.699558 8.380961 3.630365 0.000000 8.966620 11.204924 9.857262 12.069019 7.021535 4.888915 5.608215 0.989941 10.690016 10.659601 9.153367 11.190741 6.827932 8.264070 11.291838 6.344166 8.740532 7.422546 11.103893 6.133507 4.700869 3.919284 4.932535 4.414808 2.527862 1.984350 3.232648 11.766869 13.042887 11.177300 10.801626 12.278018 12.381656 11.019330 7.361866 10.115377 11.589301 2.399358 8.360703 10.284014 9.751486 3.580039 6.360267 0.000000 7.278626 5.917293 3.648550 2.789924 9.354414 8.476415 11.658005 13.274016 3.055633 4.531642 5.205205 4.717626 7.446907 6.576917 5.563225 7.151478 4.827197 5.929416 4.167173 8.839721 9.838376 9.653314 8.367388 11.206958 10.832750 12.064330 12.242454 2.147462 1.105608 3.544413 5.801318 4.707773 5.402631 6.532422 6.033370 4.445888 4.868093 10.864939 8.249169 6.324809 3.634363 13.266014 10.895001 13.208716 0.000000 7.787744 7.057904 4.911452 2.532401 9.855492 9.379149 12.140266 13.941407 3.269777 5.258423 6.025348 4.892491 8.159893 7.252993 6.377430 7.993519 5.846138 6.912192 4.005061 9.452131 10.477582 10.386196 9.200163 11.775767 11.565939 12.728987 12.833690 2.165713 1.101434 4.493674 5.891954 4.749192 6.118815 7.202245 7.092183 4.447842 4.314505 11.650753 8.724180 7.509332 4.869508 13.815831 11.360244 13.918428 1.780315 0.000000 8.088168 7.361595 4.347517 3.312732 9.903047 8.414111 12.030300 13.216111 2.641735 5.651674 6.015521 5.619044 7.915850 7.270935 6.922372 7.437763 5.418011 6.226812 4.616218 9.269792 10.107430 9.774220 8.463824 11.470341 10.833781 12.092624 12.389427 2.151972 1.099903 4.809546 6.600699 5.784411 6.898972 7.793506 6.139824 4.638745 5.128722 10.760370 8.967385 7.624436 3.958846 13.419291 11.354147 13.074395 1.794808 1.808165 0.000000 C20H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.2085999999997 AuxInfo=1/0/N:29,12,19,25,27,18,15,28,10,26,22,16,24,17,11,21,13,23,14,20,2,9,8,7,3,6,1,5,4/CRV:4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,26.1,28.1/rA:47OOOOO1O1OOO1CC3CC3C3CC3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;;s1s11s13;s2s10;s13;s3s11;s16s17;s4s12;s5s13;s20;s21;s6s16s22;s7s21;s22;s8s25;s24s26;s4s9;s28;s10;s12;s12;s15;s15;s18;s19;s19;s25;s1;s2;s3;s27;s7;s8;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3148172 0.0866995 0.0769412 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= 22155 NPrTT= 115144 LenC2= 17740 LenP2D= 54576. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 1.25D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 306 306 307 307 307 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1447.72276307474 -1447.79239042341 -0.069627348662 -1447.78556482218 0.006825601223 -1446.16369395062 1.621870871563 -1447.99872992798 -1.835035977364 -1446.36897848042 1.629751447561 -1448.10892936656 -1.739950886134 -1448.17088907428 -0.061959707728 -1448.23271445978 -0.061825385494 -1448.23771908160 -0.005004621822 -1448.23847101830 -0.000751936697 -1448.23855790943 -0.000086891128 -1448.23857712745 -0.000019218023 -1448.23857938562 -0.000002258173 -1448.23874287451 -0.000163488885 -1448.23874316656 -0.000000292048 -1448.23874329452 -0.000000127968 -1448.23874347866 -0.000000184134 -1448.23874356625 -0.000000087597 -1448.23874356841 -0.000000002156 -1448.23874356889 -0.000000000476 -1448.23874356893 -0.000000000044 -1448.23874356893 -0.000000000001 -1448.23874357 23 1.441693173860e+03 -8.949721242742e+03 3.279215976258e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1438350251. IVT= 342572 IEndB= 342572 NGot= 4160749568 MDV= 2739882046 LenX= 2739882046 LenY= 2739775329 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= 53301 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 4160748768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1438021793. 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= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.32D-14 1.00D-09 XBig12= 1.99D+03 3.39D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.32D-14 1.00D-09 XBig12= 4.25D+02 2.51D+00. 141 vectors produced by pass 2 Test12= 2.32D-14 1.00D-09 XBig12= 2.21D+00 9.65D-02. 141 vectors produced by pass 3 Test12= 2.32D-14 1.00D-09 XBig12= 1.47D-03 3.14D-03. 114 vectors produced by pass 4 Test12= 2.32D-14 1.00D-09 XBig12= 2.81D-07 4.03D-05. 28 vectors produced by pass 5 Test12= 2.32D-14 1.00D-09 XBig12= 2.97D-11 3.81D-07. 2 vectors produced by pass 6 Test12= 2.32D-14 1.00D-09 XBig12= 1.15D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 708 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 290.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 452.761 23.778 271.829 32.291 -35.674 148.247 910.112 66.961 712.751 98.497 -150.876 268.537 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5469.500S 2017-05-16T04:29:33.000+02:00 -18.82514 -18.81462 -18.81000 -18.79910 -18.79908 -18.79738 -18.77641 -18.76723 -18.75219 -10.03891 -10.02101 -10.01450 -10.00857 -10.00476 -10.00464 -10.00300 -9.95915 -9.95628 -9.95364 -9.94814 -9.94808 -9.94287 -9.93990 -9.93743 -9.93685 -9.93181 -9.91684 -9.91343 -9.90970 -1.01065 -1.00595 -1.00411 -0.99706 -0.98831 -0.96984 -0.95994 -0.93528 -0.91909 -0.82472 -0.80850 -0.76397 -0.74100 -0.71757 -0.71618 -0.70352 -0.69251 -0.65962 -0.64047 -0.62783 -0.61372 -0.59025 -0.58294 -0.56448 -0.54577 -0.53740 -0.53105 -0.51150 -0.50437 -0.49035 -0.48489 -0.46874 -0.46241 -0.45425 -0.45122 -0.44086 -0.43268 -0.42750 -0.42411 -0.41895 -0.41350 -0.41078 -0.40245 -0.39791 -0.39668 -0.39437 -0.38422 -0.38245 -0.38103 -0.37306 -0.36625 -0.36411 -0.36077 -0.35733 -0.34954 -0.34938 -0.34218 -0.33599 -0.33346 -0.33014 -0.31796 -0.31385 -0.30376 -0.29945 -0.29682 -0.29147 -0.27148 -0.25991 -0.25324 -0.24392 -0.23671 -0.23382 -0.23244 -0.22964 -0.22133 -0.21018 -0.15454 -0.09973 -0.06713 -0.05279 -0.05087 -0.00976 -0.00289 0.00880 0.02185 0.04396 0.04673 0.05924 0.07302 0.07844 0.08183 0.09279 0.10195 0.10384 0.11242 0.11933 0.12372 0.12602 0.13073 0.13701 0.14001 0.14159 0.14798 0.15325 0.15768 0.16301 0.16392 0.17063 0.17328 0.18151 0.18226 0.18514 0.18824 0.19651 0.19891 0.20457 0.20677 0.20773 0.21467 0.22337 0.22599 0.22884 0.23930 0.24632 0.24736 0.25028 0.25321 0.25938 0.26354 0.26630 0.26805 0.27451 0.27738 0.28366 0.28943 0.29771 0.30228 0.30411 0.31471 0.31743 0.32885 0.32997 0.33224 0.33396 0.34437 0.34509 0.35131 0.35380 0.35638 0.36402 0.36628 0.37729 0.37977 0.38143 0.38885 0.39188 0.39729 0.40049 0.40670 0.41213 0.42118 0.42498 0.43335 0.43590 0.44393 0.45009 0.46167 0.47011 0.47389 0.47828 0.48298 0.49656 0.49898 0.50557 0.50810 0.52915 0.53080 0.53889 0.55194 0.55994 0.56396 0.56901 0.58060 0.58383 0.58808 0.60082 0.60804 0.62637 0.63648 0.64889 0.65165 0.66426 0.66730 0.67808 0.68340 0.68927 0.69988 0.70712 0.72809 0.73036 0.73426 0.75423 0.77086 0.78969 0.79978 0.80425 0.80981 0.82169 0.82702 0.82882 0.84180 0.85828 0.86126 0.88271 0.88862 0.89695 0.90462 0.90900 0.92474 0.92856 0.93759 0.95284 0.95581 0.97647 0.98866 1.00170 1.01298 1.01677 1.01890 1.03061 1.03270 1.04323 1.05561 1.07622 1.08502 1.09049 1.10404 1.11291 1.12109 1.13382 1.14037 1.14707 1.15618 1.16257 1.17628 1.18130 1.19491 1.20730 1.21277 1.22269 1.25217 1.25721 1.27728 1.28012 1.28970 1.35252 1.37479 1.39902 1.44802 1.61382 1.64957 1.67548 1.68244 1.70132 1.70915 1.74554 1.76392 1.80671 22.22666 22.35799 22.41791 22.47915 22.50388 22.52725 22.55743 22.57087 22.59408 22.60158 22.61696 22.64016 22.64825 22.68439 22.69262 22.70162 22.71773 22.73502 22.76885 22.79400 41.48260 41.49214 41.49738 41.50674 41.52025 41.52757 41.53172 41.54259 41.55239 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.415372 -0.429986 -0.430728 -0.256427 -0.476687 -0.183219 -0.392265 -0.410719 -0.288475 -0.176971 0.145425 -0.439632 0.093073 0.051658 -0.401117 0.361772 0.219478 -0.678388 -0.306257 0.111313 0.076158 0.363469 -0.318397 0.174764 -0.621430 0.372082 -0.512957 0.318856 -0.754224 0.280464 0.246969 0.220688 0.214725 0.228809 0.294195 0.250734 0.223286 0.290444 0.409712 0.340448 0.384240 0.289041 0.412960 0.369922 0.255190 0.251341 0.242035 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O O O O O C C C C C C C C C C C C C C C C C C C C -0.005660 -0.089537 -0.046488 -0.256427 -0.476687 -0.183219 0.020695 -0.040797 -0.288475 0.103493 0.145425 0.028024 0.093073 0.051658 0.042418 0.361772 0.219478 -0.384193 0.167763 0.111313 0.076158 0.363469 -0.318397 0.174764 -0.330986 0.372082 -0.223915 0.318856 -0.005659 0.00000 1.37785602e-01 -1.08602923e+00 -4.59524515e-01 4.52761332e+02 2.37778725e+01 2.71829087e+02 3.22914478e+01 -3.56744390e+01 1.48246519e+02 -14.8343 -6.2102 -0.0004 0.0001 0.0007 1.0215 3.8907 25.4550 33.0772 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.2826 25.2894 33.0565 41.2475 44.8712 60.1421 68.7234 77.0788 81.2534 110.8136 120.5812 138.0642 148.0661 159.1229 175.7924 185.6044 199.9415 229.4080 251.5973 266.8602 270.5244 275.8029 289.9823 299.4466 305.5956 317.7886 335.6606 357.3380 370.1971 371.6743 401.3321 410.5039 421.0530 442.2550 448.7744 459.9667 470.6252 476.7790 514.5941 520.9386 529.4654 562.4164 564.4418 586.9518 600.0466 603.1415 605.2836 608.6477 623.2817 680.5666 712.4085 717.8977 734.9359 756.7744 765.5419 775.3923 814.8038 853.5662 871.6756 884.0046 909.1669 918.4818 920.9838 930.7949 933.9882 964.8743 974.3426 990.2553 999.3432 1003.8027 1016.2658 1032.6240 1042.0352 1050.0310 1084.0621 1097.5132 1108.5510 1131.4845 1162.6079 1180.6322 1183.7375 1191.8819 1195.6993 1209.2757 1218.3384 1224.6835 1236.8381 1294.7473 1300.3168 1315.9786 1327.0046 1336.9852 1341.5442 1345.0221 1354.9959 1367.8229 1382.9082 1384.9571 1393.9809 1414.9063 1425.3392 1437.9614 1451.9980 1453.2299 1455.8534 1456.2537 1464.5565 1475.7807 1476.8072 1502.9554 1540.2885 1568.9352 1570.2752 1588.5642 1607.2939 1637.7950 1657.4465 2651.4320 2819.4146 2995.6033 3003.9978 3005.1690 3020.3451 3046.3916 3062.0102 3081.7362 3090.1737 3098.7392 3135.9853 3141.5444 3145.3126 3195.8970 3554.8806 3575.0011 3577.6444 5.3075 6.9481 5.6098 7.5703 3.5031 1.3772 5.2167 2.7898 4.3031 5.4275 5.7125 6.5857 5.8108 5.2088 5.0708 5.0633 4.3247 4.8586 3.4132 4.8014 6.6434 2.2772 2.3361 1.9258 2.5056 3.0925 5.2519 5.2968 5.8236 6.8119 3.7632 1.1223 5.2157 8.3736 4.0238 5.4551 10.9771 4.0177 4.7524 4.6697 6.4914 6.4949 3.1673 4.7296 5.4335 5.3713 6.8094 5.7400 4.1454 4.7396 6.0418 5.1360 4.2544 5.2963 6.6379 5.2574 2.9910 1.8696 1.5652 1.4938 4.4278 2.1475 4.1664 1.0612 2.6691 3.1808 3.8840 1.0754 3.3020 2.1193 4.4394 3.5534 1.6789 2.2577 3.1922 3.4736 2.6989 1.7190 1.3530 1.4427 1.4432 2.2432 1.8981 2.0351 1.6162 1.8817 1.3044 1.2010 2.8481 4.4074 1.5014 4.1347 2.6791 1.7901 1.3388 1.5769 1.2591 1.3505 3.1281 2.2533 3.1192 4.5342 2.2305 1.2021 1.1956 1.1339 6.1285 1.0951 1.1156 3.7180 8.0366 5.4320 3.9801 3.9671 4.0150 8.4554 3.9840 1.0718 1.0705 1.0601 1.0609 1.0383 1.0589 1.0874 1.0962 1.1036 1.1081 1.0944 1.0920 1.1022 1.0920 1.0932 1.0659 1.0661 1.0662 0.0006 0.0026 0.0036 0.0076 0.0042 0.0029 0.0145 0.0098 0.0167 0.0393 0.0489 0.0740 0.0751 0.0777 0.0923 0.1028 0.1019 0.1507 0.1273 0.2015 0.2865 0.1021 0.1157 0.1017 0.1379 0.1840 0.3486 0.3985 0.4702 0.5544 0.3571 0.1114 0.5448 0.9650 0.4775 0.6800 1.4325 0.5381 0.7415 0.7466 1.0722 1.2104 0.5945 0.9600 1.1527 1.1512 1.4699 1.2528 0.9488 1.2934 1.8066 1.5596 1.3539 1.7871 2.2920 1.8624 1.1700 0.8025 0.7007 0.6878 2.1564 1.0674 2.0822 0.5417 1.3718 1.7448 2.1725 0.6213 1.9429 1.2581 2.7014 2.2324 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