Gaussian 09 GINC-KIMIK2104 CBGUSER 000005045 EM64L-G09RevD.01 14-Apr-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 356.2463999999997 0 1 AuxInfo=1/0/N:28,26,27,24,25,21,22,20,23,10,11,12,13,8,17,7,16,9,15,19,14,18,5,6,3,2,4,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:48OO1OO1NNC3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;;s7;s7;s9s10;s9s11;s2s6s9;s6;;s1s16;s1s4s5;s3s15;s15;s16;s16;s19;s20;s23s24;s21;s22;s26s27;s8;s8;s10;s11;s12;s13;s5;s6;s17;s17;s20;s21;s22;s23;s24;s26;s27;s25;s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22852.inp" -scrdir="/scratch/" chk=000005045.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 000005045 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 16 16 16 16 14 14 12 12 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 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 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 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 R50 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 15 15 16 16 16 17 17 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 17 18 14 19 48 18 8 18 35 14 15 36 8 10 11 29 30 12 13 14 12 31 13 32 33 34 19 20 17 21 22 37 38 23 24 39 26 40 27 41 25 42 25 43 46 28 44 28 45 47 1.432 1.3666 1.2415 1.3632 0.9727 1.2266 1.4448 1.379 1.0156 1.4018 1.4165 1.0164 1.5013 1.3899 1.3899 1.0967 1.0959 1.3949 1.3948 1.4544 1.3949 1.0863 1.3949 1.0865 1.0859 1.087 1.3849 1.3853 1.5005 1.3905 1.3904 1.0971 1.0972 1.395 1.3949 1.0791 1.395 1.0865 1.3949 1.0865 1.3949 1.0868 1.3947 1.0863 1.0862 1.3948 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 19 8 8 18 14 14 15 8 8 10 5 5 5 7 7 29 12 12 13 7 7 12 7 7 13 9 9 10 9 9 11 2 2 6 6 6 19 17 17 21 1 1 1 16 16 37 1 1 4 3 3 15 15 15 24 16 16 26 16 16 27 19 19 25 20 20 25 23 23 24 21 21 28 22 22 28 26 26 27 1 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 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 18 48 18 35 35 15 36 36 10 11 11 7 29 30 29 30 30 13 14 14 12 31 31 13 32 32 10 33 33 11 34 34 6 9 9 19 20 20 21 22 22 16 37 38 37 38 38 4 5 5 15 23 23 24 39 39 26 40 40 27 41 41 25 42 42 25 43 43 24 46 46 28 44 44 28 45 45 27 47 47 115.8494 109.0708 123.7163 118.2268 118.0507 128.4933 118.3528 113.1073 119.6666 119.6227 120.7107 111.9779 109.3196 107.4972 110.3893 110.6407 106.8412 120.0008 119.9761 120.023 119.6456 121.0433 119.3075 119.6476 120.9549 119.3972 119.9953 122.6854 117.2761 120.0 121.1734 118.8257 125.0531 119.0621 115.874 119.9495 118.6349 121.4156 119.6866 119.682 120.6314 109.0506 109.7089 109.7102 110.2172 110.2134 107.9278 124.5811 109.6789 125.74 121.6107 119.0988 119.2905 119.2868 125.4818 115.2314 119.6854 120.9321 119.3824 119.6874 120.9274 119.3851 120.0031 120.7999 119.197 120.0061 120.0856 119.9083 119.9979 120.0054 119.9967 119.9937 120.0042 120.002 119.9956 120.0068 119.9976 120.0066 120.0003 119.9931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 17 17 48 48 18 18 18 35 35 35 8 8 35 35 15 15 36 36 14 14 36 36 10 10 10 11 11 11 8 8 11 11 8 8 10 10 13 13 14 14 12 12 14 14 12 12 13 13 7 7 31 31 7 7 32 32 6 6 20 20 6 6 19 19 21 21 21 22 22 22 17 17 22 22 17 17 21 21 3 3 15 15 15 15 39 39 16 16 40 40 16 16 41 41 19 19 42 42 20 20 43 43 21 21 44 44 22 22 45 45 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 17 17 17 18 18 19 19 8 8 8 8 8 8 18 18 18 18 14 14 14 14 15 15 15 15 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 13 13 13 13 19 19 19 19 20 20 20 20 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 16 37 38 4 5 15 23 7 29 30 7 29 30 1 4 1 4 2 9 2 9 19 20 19 20 5 29 30 5 29 30 12 31 12 31 13 32 13 32 10 33 10 33 11 34 11 34 2 6 2 6 9 33 9 33 9 34 9 34 3 23 3 23 24 39 24 39 1 37 38 1 37 38 26 40 26 40 27 41 27 41 25 42 25 42 25 43 25 43 28 44 28 44 28 45 28 45 24 46 24 46 23 46 23 46 27 47 27 47 26 47 26 47 179.9978 -59.2014 59.2008 0.0005 -179.9935 -179.9774 -0.0248 89.9961 -32.6606 -148.2819 -89.0795 148.2637 32.6425 -179.9958 0.0102 -0.9187 179.0874 0.0025 -178.7884 -177.3278 3.8814 -179.9586 -0.0017 -2.5129 177.4439 -90.0466 32.0004 150.0538 90.0014 -147.9517 -29.8983 -179.9475 -0.6423 0.0041 179.3093 179.9511 -0.2312 -0.0005 179.8172 0.0012 -177.5398 -179.9166 2.5424 0.0024 -179.6395 179.9202 0.2783 -151.8677 26.9998 28.2145 -152.918 -0.0044 177.6671 -179.3217 -1.6503 -0.0027 179.6475 -179.8233 -0.173 -0.0825 179.965 179.962 0.0095 -179.9707 0.0395 -0.0146 179.9957 -90.0149 149.496 30.4736 90.0026 -30.4866 -149.5089 -179.9774 0.1406 0.005 -179.877 179.986 -0.1516 0.0036 179.866 -179.9556 0.0342 -0.0019 179.9879 0.0121 -179.9964 -179.9971 -0.0056 -0.0088 -179.9705 179.875 -0.0867 -0.0084 179.951 -179.8729 0.0865 -0.0003 179.9953 -179.9903 0.0053 -0.0049 179.9995 -179.9964 0.008 0.0041 -179.9772 179.9658 -0.0155 0.0046 179.9859 -179.9548 0.0264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 253 288 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 48 48 48 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= 21736 NPrTT= 112276 LenC2= 15301 LenP2D= 46285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 6.04D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 64 out of a maximum of 253 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00181 0.00217 0.00291 0.00605 0.00720 0.01138 0.01591 0.01597 0.01636 0.01677 0.01748 0.01881 0.01973 0.02021 0.02108 0.02124 0.02150 0.02154 0.02157 0.02158 0.02159 0.02162 0.02166 0.02168 0.02172 0.02182 0.02184 0.02196 0.02199 0.02212 0.02230 0.02256 0.02266 0.02304 0.02424 0.02498 0.02582 0.02971 0.05034 0.05582 0.06186 0.06486 0.07171 0.07763 0.10129 0.11558 0.13540 0.14285 0.14773 0.15345 0.15813 0.15839 0.15928 0.15985 0.15991 0.16003 0.16003 0.16009 0.16018 0.16030 0.16083 0.16099 0.16248 0.16422 0.20748 0.20877 0.21187 0.21882 0.22002 0.22036 0.22092 0.22523 0.22732 0.22956 0.23018 0.23152 0.23408 0.23686 0.24317 0.24957 0.25208 0.25370 0.26772 0.26966 0.29423 0.32486 0.32888 0.33666 0.33745 0.34017 0.34173 0.34627 0.34633 0.35164 0.35189 0.35227 0.35240 0.35251 0.35263 0.35270 0.35277 0.35293 0.35352 0.35405 0.35695 0.36381 0.37287 0.39075 0.40261 0.41436 0.42485 0.42759 0.42809 0.43094 0.43319 0.43705 0.44538 0.44963 0.45107 0.45928 0.46418 0.46501 0.46578 0.46679 0.46909 0.47031 0.47375 0.47863 0.48419 0.50381 0.50841 0.52550 0.52917 0.53741 0.55011 0.81660 0.88309 RFO step: Lambda=-7.03588963D-09. 1 2 0.00046438 0.00000017 0.00000004 0.00000002 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 R50 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 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 2.84106 2.66132 2.40395 2.67604 1.86497 2.38237 2.77409 2.60167 1.92903 2.63142 2.67578 1.93459 2.88321 2.67926 2.67733 2.09112 2.09338 2.68640 2.67830 2.85099 2.66278 2.07072 2.66190 2.07296 2.07286 2.06866 2.69472 2.67838 2.86061 2.68256 2.67978 2.08131 2.08551 2.65646 2.67148 2.06199 2.66885 2.07085 2.67003 2.07342 2.67492 2.07420 2.66876 2.06906 2.06883 2.67392 2.07069 2.67292 2.07074 2.07108 2.01097 1.94623 2.13255 2.09404 2.05625 2.23460 2.06691 1.98135 2.10949 2.10222 2.07101 1.97827 1.84807 1.92329 1.92873 1.91271 1.86892 2.07127 2.16937 2.04232 2.10704 2.08246 2.09364 2.10788 2.08761 2.08770 2.10365 2.11486 2.06398 2.10539 2.05750 2.12029 2.14954 2.11791 2.01568 2.02219 2.18932 2.07167 2.09971 2.10362 2.07986 1.94983 1.79480 1.87965 1.95401 1.94815 1.93055 2.17809 1.90559 2.19938 2.00403 2.15879 2.12036 2.09099 2.07000 2.12219 2.09968 2.07816 2.10524 2.10435 2.08595 2.09289 2.08280 2.09798 2.10241 2.11062 2.07892 2.09365 2.08993 2.08908 2.10418 2.09782 2.09147 2.09389 2.09347 2.09450 2.09521 2.09119 2.09657 2.09542 1.54688 -2.63784 -0.59839 0.09231 -3.06541 3.13604 -0.00680 2.15969 0.04253 -1.97286 -1.01078 -3.12793 1.13986 3.13948 -0.01848 0.02617 -3.13180 0.05698 -3.09628 -3.05538 0.07454 3.13775 -0.00170 -0.03187 3.11186 -0.79336 1.27783 -2.94981 2.38161 -1.83039 0.22516 -3.11387 0.01870 -0.00506 3.12750 3.10934 -0.03214 0.00040 -3.14108 0.01307 -3.08766 3.13112 0.03039 -0.01774 3.12128 -3.13750 0.00152 -2.85067 0.30236 0.26773 -2.86241 -0.00176 3.10014 -3.13426 -0.03236 0.01117 -3.12775 -3.13054 0.01373 0.00269 -3.13769 -3.14089 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0.00007 -0.00006 0.00006 -0.00002 0.00002 -0.00002 0.00002 -0.00001 -0.00004 -0.00001 -0.00004 0.00033 0.00033 0.00038 0.00027 0.00028 0.00033 -0.00006 -0.00004 -0.00001 0.00001 0.00003 0.00003 -0.00002 -0.00002 0.00002 0.00003 -0.00002 -0.00002 0.00000 -0.00002 0.00003 0.00001 0.00000 0.00003 -0.00002 0.00001 0.00006 0.00002 0.00006 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00004 0.00001 0.00001 -0.00002 -0.00007 -0.00004 -0.00003 0.00000 -0.00009 0.00005 -0.00001 -0.00005 0.00000 -0.00002 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00003 0.00003 0.00002 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00005 0.00004 -0.00003 0.00006 -0.00002 0.00000 -0.00001 0.00001 0.00004 -0.00004 -0.00001 0.00006 -0.00002 0.00004 -0.00004 0.00000 -0.00005 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00012 0.00001 -0.00001 -0.00005 0.00002 -0.00008 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00005 0.00004 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00036 -0.00036 -0.00045 0.00009 0.00015 -0.00027 -0.00032 -0.00015 -0.00011 -0.00007 0.00038 0.00041 0.00046 0.00031 0.00037 -0.00020 -0.00015 0.00017 0.00025 -0.00012 -0.00004 -0.00037 -0.00042 -0.00009 -0.00014 0.00016 0.00014 0.00006 0.00024 0.00022 0.00014 0.00009 0.00007 0.00001 -0.00001 -0.00010 -0.00006 -0.00002 0.00001 -0.00007 0.00000 -0.00012 -0.00006 0.00006 -0.00003 0.00011 0.00002 0.00005 -0.00002 0.00000 -0.00007 0.00003 -0.00003 0.00005 -0.00001 -0.00002 0.00008 -0.00005 0.00004 -0.00005 0.00000 -0.00001 0.00004 0.00002 0.00004 -0.00002 -0.00001 0.00027 0.00022 0.00035 0.00031 0.00025 0.00039 0.00006 0.00009 0.00002 0.00005 -0.00008 -0.00006 -0.00004 -0.00003 0.00001 0.00000 -0.00004 -0.00005 0.00000 -0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00004 -0.00002 0.00006 0.00000 0.00004 -0.00002 0.00002 0.00002 0.00003 0.00002 0.00000 0.00000 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00004 -0.00002 0.00001 0.00003 2.84098 2.66137 2.40395 2.67599 1.86497 2.38236 2.77406 2.60168 1.92903 2.63142 2.67579 1.93460 2.88323 2.67924 2.67735 2.09112 2.09339 2.68637 2.67833 2.85101 2.66281 2.07071 2.66187 2.07296 2.07286 2.06866 2.69472 2.67839 2.86061 2.68258 2.67976 2.08132 2.08553 2.65647 2.67147 2.06199 2.66885 2.07086 2.67005 2.07343 2.67491 2.07420 2.66876 2.06906 2.06883 2.67393 2.07069 2.67291 2.07074 2.07108 2.01102 1.94628 2.13252 2.09410 2.05623 2.23461 2.06690 1.98136 2.10953 2.10218 2.07100 1.97833 1.84804 1.92334 1.92869 1.91271 1.86887 2.07127 2.16939 2.04230 2.10705 2.08246 2.09363 2.10788 2.08760 2.08771 2.10365 2.11487 2.06397 2.10540 2.05748 2.12030 2.14954 2.11790 2.01568 2.02219 2.18931 2.07168 2.09969 2.10363 2.07987 1.94994 1.79481 1.87964 1.95395 1.94817 1.93047 2.17810 1.90559 2.19937 2.00403 2.15881 2.12034 2.09100 2.06995 2.12224 2.09967 2.07813 2.10527 2.10434 2.08594 2.09290 2.08281 2.09796 2.10242 2.11060 2.07894 2.09364 2.08993 2.08908 2.10417 2.09781 2.09150 2.09387 2.09346 2.09451 2.09521 2.09120 2.09656 2.09542 1.54652 -2.63820 -0.59884 0.09240 -3.06526 3.13576 -0.00712 2.15954 0.04242 -1.97293 -1.01040 -3.12752 1.14032 3.13979 -0.01811 0.02596 -3.13195 0.05716 -3.09604 -3.05549 0.07449 3.13738 -0.00212 -0.03197 3.11172 -0.79320 1.27797 -2.94975 2.38185 -1.83017 0.22530 -3.11377 0.01877 -0.00505 3.12749 3.10925 -0.03220 0.00038 -3.14107 0.01300 -3.08766 3.13100 0.03033 -0.01767 3.12125 -3.13739 0.00154 -2.85063 0.30234 0.26773 -2.86249 -0.00173 3.10011 -3.13421 -0.03237 0.01115 -3.12768 -3.13059 0.01377 0.00264 -3.13769 -3.14089 0.00196 3.13640 -0.00782 -0.00305 3.13592 -1.53831 2.74238 0.56754 1.60389 -0.39861 -2.57345 3.13735 0.01154 -0.00484 -3.13065 -3.13800 0.00151 0.00419 -3.13948 -3.14037 0.00038 -0.00015 3.14059 0.00241 -3.14083 -3.13648 0.00347 0.00329 -3.14142 3.12885 -0.01586 -0.00196 -3.13964 -3.14147 0.00404 -0.00055 -3.14137 -3.14130 0.00107 -0.00058 3.14023 -3.14051 0.00030 -0.00101 3.13802 -3.13948 -0.00046 0.00034 -3.13869 3.13802 -0.00101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.001541 0.000464 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.641876e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 15 15 16 16 16 17 17 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 17 18 14 19 48 18 8 18 35 14 15 36 8 10 11 29 30 12 13 14 12 31 13 32 33 34 19 20 17 21 22 37 38 23 24 39 26 40 27 41 25 42 25 43 46 28 44 28 45 47 1.5034 1.4083 1.2721 1.4161 0.9869 1.2607 1.468 1.3767 1.0208 1.3925 1.416 1.0237 1.5257 1.4178 1.4168 1.1066 1.1078 1.4216 1.4173 1.5087 1.4091 1.0958 1.4086 1.097 1.0969 1.0947 1.426 1.4173 1.5138 1.4195 1.4181 1.1014 1.1036 1.4057 1.4137 1.0912 1.4123 1.0958 1.4129 1.0972 1.4155 1.0976 1.4122 1.0949 1.0948 1.415 1.0958 1.4145 1.0958 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 A76 A77 A78 A79 A80 17 19 8 8 18 14 14 15 8 8 10 5 5 5 7 7 29 12 12 13 7 7 12 7 7 13 9 9 10 9 9 11 2 2 6 6 6 19 17 17 21 1 1 1 16 16 37 1 1 4 3 3 15 15 15 24 16 16 26 16 16 27 19 19 25 20 20 25 23 23 24 21 21 28 22 22 28 26 26 27 1 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 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 18 48 18 35 35 15 36 36 10 11 11 7 29 30 29 30 30 13 14 14 12 31 31 13 32 32 10 33 33 11 34 34 6 9 9 19 20 20 21 22 22 16 37 38 37 38 38 4 5 5 15 23 23 24 39 39 26 40 40 27 41 41 25 42 42 25 43 43 24 46 46 28 44 44 28 45 45 27 47 47 115.2199 111.511 122.1859 119.9798 117.8145 128.0334 118.4252 113.5229 120.8647 120.4481 118.6603 113.3464 105.8865 110.1966 110.5082 109.59 107.0812 118.6751 124.2957 117.0164 120.7247 119.3164 119.9569 120.7725 119.6111 119.6164 120.5304 121.1725 118.2571 120.6301 117.8859 121.4838 123.1596 121.3472 115.4898 115.863 125.4391 118.6979 120.3043 120.5285 119.1672 111.7168 102.8344 107.6962 111.9563 111.6207 110.6124 124.7955 109.1824 126.015 114.8224 123.6896 121.488 119.8051 118.6021 121.5927 120.3028 119.0695 120.6215 120.5702 119.5159 119.9137 119.3356 120.2052 120.4591 120.9294 119.1134 119.9572 119.7439 119.6954 120.5606 120.196 119.8327 119.971 119.9468 120.0063 120.0465 119.8164 120.1248 120.0586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D104 D105 D106 D107 D108 D109 D110 D111 D112 18 18 18 17 17 48 48 18 18 18 35 35 35 8 8 35 35 15 15 36 36 14 14 36 36 10 10 10 11 11 11 8 8 11 11 8 8 10 10 13 13 14 14 12 12 14 14 12 12 13 13 7 7 31 31 7 7 32 32 6 6 20 20 6 6 19 19 21 21 21 22 22 22 17 17 22 22 17 17 21 21 3 3 15 15 15 15 39 39 16 16 40 40 16 16 41 41 19 19 42 42 20 20 43 43 21 21 44 44 22 22 45 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 17 17 17 18 18 19 19 8 8 8 8 8 8 18 18 18 18 14 14 14 14 15 15 15 15 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 13 13 13 13 19 19 19 19 20 20 20 20 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 16 37 38 4 5 15 23 7 29 30 7 29 30 1 4 1 4 2 9 2 9 19 20 19 20 5 29 30 5 29 30 12 31 12 31 13 32 13 32 10 33 10 33 11 34 11 34 2 6 2 6 9 33 9 33 9 34 9 34 3 23 3 23 24 39 24 39 1 37 38 1 37 38 26 40 26 40 27 41 27 41 25 42 25 42 25 43 25 43 28 44 28 44 28 45 28 45 24 46 24 46 23 46 23 46 27 47 27 47 26 47 26 88.6296 -151.1374 -34.2852 5.2891 -175.635 179.6816 -0.3895 123.7409 2.4369 -113.0366 -57.9133 -179.2173 65.3092 179.8792 -1.0591 1.4992 -179.439 3.2649 -177.4041 -175.0604 4.2707 179.78 -0.0975 -1.8263 178.2963 -45.4561 73.214 -169.0117 136.4562 -104.8736 12.9007 -178.4114 1.0712 -0.2902 179.1924 178.1522 -1.8413 0.0229 -179.9705 0.7488 -176.9099 179.3999 1.7412 -1.0162 178.8361 -179.7653 0.0869 -163.3316 17.3242 15.34 -164.0042 -0.1008 177.6249 -179.5801 -1.8544 0.6398 -179.207 -179.3667 0.7864 0.1541 -179.7765 -179.9597 0.1096 179.7009 -0.4503 -0.1734 179.6754 -88.1541 157.1143 32.4975 91.8784 -22.8532 -147.47 179.7535 0.656 -0.2785 -179.376 -179.7895 0.0903 0.2426 -179.8776 -179.9307 0.0213 -0.0064 179.9456 0.1381 -179.9554 -179.7061 0.2005 0.1886 -179.9906 179.2719 -0.9073 -0.1157 -179.8884 -179.995 0.2323 -0.0327 -179.9879 -179.9846 0.0602 -0.0331 179.9217 -179.9389 0.0159 -0.0586 179.7956 -179.8792 -0.0249 0.022 -179.8323 179.7947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 356.2463999999997 AuxInfo=1/0/N:28,26,27,24,25,21,22,20,23,10,11,12,13,8,17,7,16,9,15,19,14,18,5,6,3,2,4,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:48OO1OO1NNC3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;;s7;s7;s9s10;s9s11;s2s6s9;s6;;s1s16;s1s4s5;s3s15;s15;s16;s16;s19;s20;s23s24;s21;s22;s26s27;s8;s8;s10;s11;s12;s13;s5;s6;s17;s17;s20;s21;s22;s23;s24;s26;s27;s25;s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.731211 0.000000 9.099569 5.087361 0.000000 2.296703 8.021059 8.002726 0.000000 2.244643 7.188846 8.544059 2.319978 0.000000 8.139859 2.346355 2.807336 7.192019 7.020779 0.000000 4.404084 4.958082 6.954257 3.562586 2.442354 5.006779 0.000000 3.628876 6.431333 8.238044 2.904799 1.444808 6.470862 1.501340 0.000000 6.545408 2.326139 4.915933 5.699287 5.005094 2.420726 2.779789 4.281128 0.000000 4.821857 4.708697 5.828214 3.473356 3.272462 4.197948 1.389871 2.500273 2.416050 0.000000 5.213406 4.189569 7.129443 4.811361 3.271492 4.801435 1.389868 2.499715 2.415925 2.415898 0.000000 5.916288 3.540833 4.670360 4.688393 4.502547 2.823117 2.407403 3.782033 1.394939 1.394942 2.789721 0.000000 6.239457 2.813996 6.218857 5.750279 4.501767 3.660824 2.407363 3.781611 1.394799 2.789727 1.394870 2.415994 0.000000 7.826609 1.241486 4.201782 6.999016 6.418001 1.401800 4.234229 5.735569 1.454441 3.746707 3.746954 2.467518 2.467980 0.000000 9.433391 2.997926 2.398982 8.496163 8.413923 1.416516 6.422523 7.886876 3.789272 5.586660 6.166678 4.207476 4.951856 2.538389 0.000000 2.388485 10.657151 10.334164 4.178296 4.622896 9.828113 6.711370 6.017254 8.563180 6.980769 7.442115 7.931693 8.340529 9.709021 10.994646 0.000000 1.432013 9.690641 9.349458 2.701552 3.566824 8.804415 5.546661 4.848310 7.491935 5.695644 6.455741 6.719710 7.374946 8.691453 10.018232 1.500498 0.000000 1.366569 7.896231 8.409889 1.226604 1.379018 7.324885 3.307365 2.490194 5.623394 3.647935 4.340688 4.865505 5.404319 6.970982 8.667202 3.653914 2.371636 0.000000 9.830277 4.367471 1.363184 8.819355 9.058661 2.425503 7.242381 8.639688 4.824397 6.245724 7.176683 4.934909 6.070428 3.762910 1.384866 11.194206 10.231327 9.114058 0.000000 10.436894 2.813478 3.667584 9.592530 9.267410 2.409664 7.160885 8.658812 4.393799 6.495677 6.677579 5.112288 5.341595 2.955303 1.385333 12.065694 11.126120 9.671596 2.415990 0.000000 3.217048 11.802840 11.683603 5.008759 5.320569 11.092806 7.610958 6.708555 9.683965 8.004955 8.339545 9.058543 9.355445 10.893814 12.296672 1.390453 2.500286 4.456961 12.536286 13.345005 0.000000 3.216865 10.574920 10.040193 5.008672 5.320436 9.673374 7.155231 6.708407 8.636998 7.366777 7.729179 8.123958 8.453885 9.642370 10.738790 1.390435 2.500212 4.456812 10.877960 11.790139 2.415944 0.000000 11.176450 5.314397 2.377807 10.190100 10.443827 3.697476 8.613559 10.024102 6.118111 7.630619 8.486373 6.305901 7.318323 4.934240 2.398803 12.456919 11.537660 10.492306 1.395017 2.789667 13.814341 12.070261 0.000000 11.713476 4.133298 4.152840 10.866065 10.625325 3.687076 8.545086 10.040516 5.784598 7.836437 8.068664 6.445584 6.726090 4.349834 2.399080 13.245501 12.337978 10.979991 2.789771 1.394924 14.552120 12.898320 2.415818 0.000000 12.049795 5.219857 3.653546 11.134741 11.157569 4.186519 9.191056 10.656697 6.521042 8.332222 8.877873 6.954130 7.599472 5.169821 2.770065 13.425367 12.525558 11.350530 2.416184 2.415930 14.769487 13.027234 1.394909 1.394666 0.000000 4.439418 12.788898 12.668343 6.363504 6.504807 12.113891 8.784290 7.923173 10.757925 9.229708 9.394553 10.223936 10.372902 11.918331 13.275755 2.408446 3.782207 5.745400 13.501842 14.293753 1.395005 2.789798 14.741229 15.469746 15.678307 0.000000 4.439123 11.665007 11.170580 6.363299 6.504512 10.828923 8.392316 7.922860 9.825840 8.681833 8.856967 9.405666 9.567470 10.786190 11.847118 2.408342 3.782047 5.745123 11.977758 12.853949 2.789766 1.394876 13.120749 13.925143 14.049012 2.416043 0.000000 4.938143 12.725387 12.434707 6.942203 7.022152 11.993795 9.133091 8.465090 10.821928 9.530600 9.628290 10.379344 10.469023 11.869164 13.069650 2.780877 4.281375 6.291169 13.245793 14.066829 2.415966 2.415976 14.420816 15.178357 15.343556 1.394800 1.394915 0.000000 3.939067 6.965523 8.395005 2.632784 2.082933 6.825893 2.145695 1.096684 4.775146 2.649791 3.350968 4.017393 4.510747 6.203464 8.222646 6.265309 4.960352 2.647419 8.887103 9.062878 6.898977 7.091701 10.272147 10.424503 10.970897 8.196221 8.358924 8.849482 0.000000 4.260343 6.725514 9.093653 3.859261 2.059294 7.110387 2.148281 1.095938 4.778353 3.360125 2.644246 4.518695 4.014929 6.206910 8.519890 6.612357 5.571971 3.301286 9.383890 9.161375 7.154157 7.337250 10.748988 10.555230 11.279048 8.302516 8.460605 8.895459 1.760744 0.000000 4.638284 5.643980 6.020126 2.860946 3.362439 4.836985 2.160805 2.719012 3.395776 1.086330 3.404908 2.146978 3.875958 4.612780 6.157379 6.711848 5.317467 3.382669 6.628454 7.182672 7.708271 7.211735 8.006178 8.470623 8.832085 8.998528 8.576842 9.383137 2.468551 3.700635 0.000000 5.330816 4.862164 8.141475 5.282245 3.353619 5.751549 2.160010 2.716593 3.396416 3.404495 1.086487 3.876162 2.148006 4.614223 7.076077 7.533220 6.679896 4.609305 8.136823 7.475225 8.306335 7.846789 9.417232 8.851842 9.734292 9.286368 8.877470 9.546792 3.688587 2.456016 4.309687 0.000000 6.487429 3.886847 3.884517 5.042471 5.291062 2.570406 3.372983 4.623896 2.181967 2.124463 3.874218 1.085879 3.417011 2.730462 3.797479 8.363233 7.108479 5.433760 4.294504 4.865119 9.535622 8.527062 5.655740 6.100230 6.432113 10.720936 9.834501 10.854966 4.676833 5.436309 2.424555 4.960678 0.000000 7.004979 2.587978 6.704207 6.734619 5.296615 4.015326 3.385330 4.640920 2.167198 3.876580 2.142294 3.408857 1.087030 2.705315 5.132130 9.036835 8.183650 6.282660 6.361455 5.258848 10.029056 9.064681 7.500378 6.591162 7.598832 10.963904 10.089045 10.991263 5.445265 4.698302 4.962860 2.452302 4.333005 0.000000 2.349524 7.413304 9.080898 3.193688 1.015573 7.437491 2.980636 2.122929 5.375420 4.002372 3.418847 5.103657 4.660033 6.746728 8.813796 4.542551 3.779955 2.061614 9.520652 9.585792 5.152717 5.145844 10.885291 10.942254 11.534002 6.197969 6.192056 6.656465 2.946472 2.324109 4.259630 3.218417 5.974678 5.288546 0.000000 7.504516 3.224326 2.365934 6.470466 6.564360 1.016415 4.736417 6.120357 2.554072 3.754788 4.789637 2.469886 3.865638 2.086007 2.041985 9.109512 8.055422 6.699705 2.521192 3.281837 10.394742 8.969725 3.909916 4.438568 4.686111 11.438273 10.160477 11.332419 6.400198 6.883318 4.232431 5.802454 1.999890 4.430086 7.056681 0.000000 2.077031 9.281249 8.466937 2.669374 3.911182 8.170814 5.494895 5.059068 7.115850 5.398650 6.433795 6.276101 7.185893 8.214065 9.314609 2.143134 1.097136 2.651070 9.416428 10.482596 3.355319 2.640306 10.691883 11.641722 11.736526 4.513213 4.010140 4.772782 5.145467 5.925113 4.974452 6.816282 6.534202 8.029735 4.256123 7.358889 0.000000 2.077072 10.311203 9.894922 2.669396 3.911150 9.402651 5.927453 5.059063 8.044972 6.029025 6.971021 7.154189 7.964144 9.292177 10.635683 2.143111 1.097168 2.651102 10.825252 11.772298 2.640296 3.355295 12.143824 12.995020 13.164870 4.010242 4.513127 4.772776 4.949157 5.758159 5.494118 7.204957 7.488297 8.831661 4.262052 8.626664 1.774417 0.000000 10.427663 2.132615 4.587813 9.661310 9.093261 2.715098 6.913711 8.411489 4.147053 6.427153 6.260698 5.092965 4.881302 2.710490 2.195213 12.169153 11.238310 9.644985 3.423165 1.079081 13.401711 11.937524 3.866049 2.096072 3.359151 14.346688 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6.169676 7.726854 8.630876 9.840421 5.015779 10.545416 3.765372 2.516854 13.442961 0.000000 3.449787 12.675301 12.135977 5.270424 5.494884 11.873674 7.955983 6.880976 10.306968 8.066043 9.121230 9.286395 10.219351 11.672926 13.144143 2.178970 2.749829 4.685613 13.279820 14.365235 3.440956 1.097207 14.573871 15.572651 15.677156 3.920541 2.178631 3.441843 7.092099 7.163807 7.357001 9.294654 9.562098 11.151210 5.286013 11.117872 2.464326 3.729209 14.414454 4.340712 0.000000 12.011875 6.413573 2.753049 12.176970 11.060578 4.583857 9.452531 10.852563 6.992757 8.333395 9.415964 7.033376 8.290626 5.910842 3.462726 14.407218 12.986422 11.719764 2.175639 3.938773 15.101826 15.172742 1.097620 3.444067 2.187152 16.446369 16.512780 17.114224 11.248001 11.578417 8.605272 10.400044 6.237275 8.505151 10.900062 4.550021 12.822350 12.825293 5.029764 14.652419 14.793344 0.000000 13.380646 4.733936 5.312756 13.129208 11.775842 4.678811 9.552034 11.076576 6.697153 8.922795 8.903068 7.531862 7.508888 5.191600 3.436225 15.837099 14.599968 12.736053 3.899756 2.168753 16.271030 16.697480 3.438657 1.094898 2.176580 17.491302 17.890134 18.267668 11.479544 11.492955 9.640706 9.604762 7.261400 7.159907 11.700481 5.479298 14.720590 14.459512 2.518179 15.721743 16.508687 4.350912 0.000000 5.383198 13.515698 14.297598 4.943410 6.321732 13.355476 8.439252 6.947350 11.255847 9.023166 9.433276 10.429941 10.786634 12.759373 14.746847 3.447333 4.719148 5.363123 15.222794 15.766232 2.176000 3.919092 16.606567 17.110218 17.509033 1.095760 3.441324 2.179900 6.547653 6.914607 8.491170 9.256382 10.959173 11.601570 6.801844 12.826839 5.570663 4.809761 15.551524 2.515645 5.016298 17.040660 17.909865 0.000000 5.424745 14.512039 14.465721 6.740673 7.125058 13.973059 9.610202 8.327014 12.187106 9.987540 10.645736 11.289940 11.878495 13.614406 15.294205 3.449979 4.723276 6.359918 15.546457 16.445259 3.924394 2.178454 16.872032 17.707724 17.914468 3.441946 1.095790 2.180263 8.458578 8.341860 9.383524 10.593599 11.699749 12.724672 6.995659 13.293406 4.784365 5.540628 16.390294 5.020152 2.508096 17.153471 18.595883 4.347940 0.000000 13.728265 6.370388 4.657097 13.696982 12.460052 5.350450 10.511408 12.007144 7.750878 9.603340 10.154585 8.206078 8.846690 6.365423 3.938886 16.177538 14.821394 13.271976 3.426560 3.451277 16.761838 16.987075 2.176599 2.182935 1.094779 18.062818 18.273352 18.784577 12.406516 12.590193 10.097838 11.011857 7.629812 8.756171 12.329926 5.775849 14.774236 14.661635 4.363297 16.257184 16.678907 2.514265 2.515633 18.578871 18.940273 0.000000 6.164868 14.888792 15.425409 6.618039 7.462316 14.629740 9.816317 8.356346 12.602402 10.391672 10.782632 11.781541 12.128740 14.096099 16.011449 3.936207 5.449972 6.624746 16.416442 17.077959 3.443887 3.441427 17.790064 18.406688 18.747136 2.181725 2.180541 1.095969 8.237898 8.237246 9.853861 10.578098 12.300377 12.926228 7.624809 14.045216 5.951214 5.945895 16.904757 4.354290 4.347508 18.170127 19.236330 2.512427 2.512071 19.808308 0.000000 9.715711 5.915187 0.986902 10.003247 8.961744 3.623685 7.656211 8.935169 5.630329 6.413114 7.897250 5.275192 7.008624 4.996131 3.246995 12.073187 10.633225 9.515255 2.001053 4.438153 12.816795 12.825331 2.570073 4.712619 3.971771 14.173696 14.182708 14.813159 9.330220 9.752513 6.507853 8.948784 4.351501 7.497228 8.796257 3.069803 10.432213 10.484441 5.378042 12.407906 12.434869 2.415618 5.795753 14.808623 14.823011 4.701151 15.880264 0.000000 0.5341737 0.0430879 0.0407049 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= 282 282 283 283 283 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 21736 NPrTT= 112276 LenC2= 14584 LenP2D= 44635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 6.15D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 285 285 285 285 285 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1258.62409698657 -1258.54156645648 0.082530530094 -1258.94782311902 -0.406256662535 -1258.99518183542 -0.047358716407 -1259.13038284507 -0.135201009650 -1259.13670718908 -0.006324344009 -1259.13833114881 -0.001623959731 -1259.13853694998 -0.000205801169 -1259.13858628955 -0.000049339574 -1259.13857301359 0.000013275967 -1259.13857273606 0.000000277531 -1259.13857351956 -0.000000783507 -1259.13857360937 -0.000000089805 -1259.13857365395 -0.000000044585 -1259.13857365699 -0.000000003034 -1259.13857365718 -0.000000000189 -1259.13857365714 0.000000000035 -1259.13857365721 -0.000000000068 -1259.13857366 18 1.254924976727e+03 -7.460569819114e+03 2.685276391291e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335818726. IVT= 330326 IEndB= 330326 NGot= 2818572288 MDV= 1499291483 LenX= 1499291483 LenY= 1499188642 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= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.80002053e-01 9.90040053e-01 1.78478307e-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 48 8 8 8 8 7 7 6 6 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 1 1 0.007518785 -0.005733858 -0.029833020 -0.030065770 -0.013479526 -0.030220419 0.035479163 -0.008254973 0.011605480 -0.014810459 0.005290776 0.047456854 0.016217345 0.005298470 -0.005240363 0.004249230 0.006035212 0.005109328 0.015803861 -0.011424041 0.005676608 0.000520780 -0.008076488 0.006244479 0.006947174 0.009666982 0.009182079 -0.006158573 0.005926378 0.011749629 -0.007464555 -0.000363102 -0.010266125 0.010096883 0.000844214 0.013175899 0.002849196 -0.006793071 -0.014927757 -0.003184249 0.018123125 0.016038627 0.029974354 -0.036610872 -0.013002760 -0.016815409 -0.011960609 0.011758359 0.012351181 0.019360076 0.015067467 -0.009064008 -0.021376578 -0.030657682 -0.026379702 0.015338317 -0.001293235 -0.032163987 0.001074877 -0.015381135 0.011121656 -0.006188886 0.001547025 -0.005654798 0.010052268 -0.005654018 -0.008544890 0.003510697 -0.001648531 -0.007940174 0.000694849 -0.003439737 -0.012421183 0.007787419 -0.000114061 0.011598480 -0.005070364 -0.000059377 -0.003680423 0.009996102 -0.006823931 0.008870354 0.005923278 -0.007303920 0.001442821 0.000766642 0.005231156 0.000006659 -0.005565305 -0.003332288 0.005192376 -0.000496860 0.004284218 0.003939904 -0.004178566 -0.003766346 -0.005802391 0.003119006 0.003257698 -0.007035035 0.001323957 -0.002367391 0.002942856 0.002969474 -0.003160310 0.007008296 -0.000028488 0.001628038 -0.005306998 0.002161512 0.003344071 0.000296113 -0.003159941 0.005778060 0.012465729 -0.007342219 0.000571635 -0.000258791 -0.005409346 0.004271227 -0.006657368 0.000812689 0.001414292 0.000778142 0.006402707 0.005485751 -0.003836456 -0.002183529 -0.003661420 0.006299977 -0.002092922 -0.000128715 -0.001434464 0.005434909 -0.003517837 -0.005116197 0.003907685 0.000463490 0.004688316 0.003190155 -0.003600658 0.001136249 0.010777767 0.009059565 0.047456854 0.011617226 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1259.17303115351 -1259.17307094153 -0.000039788016 -1259.17307078658 0.000000154947 -1259.17307109042 -0.000000303838 -1259.17307112366 -0.000000033237 -1259.17307113642 -0.000000012763 -1259.17307113678 -0.000000000357 -1259.17307113684 -0.000000000060 -1259.17307113683 0.000000000010 -1259.17307114 9 1.253010643998e+03 -7.354775871045e+03 2.633535997320e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335818726. IVT= 330326 IEndB= 330326 NGot= 2818572288 MDV= 1499291483 LenX= 1499291483 LenY= 1499188642 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= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.812128 -18.798531 -18.746867 -18.736055 -14.041246 -14.034911 -10.045494 -10.007468 -9.976897 -9.956697 -9.956667 -9.948898 -9.930090 -9.927833 -9.924318 -9.917620 -9.917594 -9.917284 -9.917005 -9.914329 -9.910631 -9.910591 -9.910546 -9.910016 -9.908291 -9.905242 -9.904282 -9.902651 -1.004323 -0.987515 -0.949423 -0.923978 -0.863042 -0.859623 -0.792783 -0.780065 -0.775167 -0.722811 -0.704032 -0.688803 -0.684729 -0.679328 -0.676692 -0.653521 -0.622128 -0.596238 -0.578278 -0.563963 -0.551812 -0.549428 -0.543209 -0.529827 -0.520600 -0.507421 -0.494580 -0.490001 -0.471041 -0.461030 -0.444499 -0.441576 -0.421162 -0.417887 -0.415997 -0.412467 -0.409826 -0.399853 -0.397494 -0.392365 -0.387881 -0.384448 -0.381209 -0.377533 -0.375696 -0.363673 -0.361380 -0.358084 -0.356910 -0.353269 -0.330941 -0.327299 -0.323288 -0.319125 -0.313594 -0.312487 -0.310090 -0.308390 -0.299440 -0.295991 -0.272686 -0.249269 -0.241051 -0.239274 -0.233242 -0.228793 -0.225052 -0.219966 -0.217423 -0.205685 -0.190457 -0.081932 -0.051279 -0.050003 -0.040374 -0.036666 -0.028768 -0.007133 0.011534 0.013216 0.052644 0.066776 0.073243 0.084957 0.089658 0.092426 0.096706 0.100265 0.105906 0.111380 0.112333 0.128018 0.132735 0.133524 0.136242 0.139481 0.141215 0.142669 0.147517 0.154185 0.156017 0.159650 0.161879 0.165463 0.170810 0.176024 0.181910 0.184612 0.191834 0.197877 0.205012 0.220169 0.222429 0.224840 0.227806 0.232276 0.249224 0.250755 0.255987 0.260347 0.263633 0.265433 0.272613 0.278332 0.280213 0.281290 0.282230 0.289551 0.294831 0.303065 0.307624 0.312691 0.315531 0.319935 0.323861 0.328602 0.331833 0.335654 0.341087 0.345628 0.348986 0.350087 0.354347 0.356745 0.363333 0.365840 0.366439 0.372183 0.376433 0.378932 0.381005 0.386176 0.386737 0.390688 0.393657 0.399076 0.400100 0.401684 0.404299 0.409046 0.412407 0.417649 0.421813 0.424311 0.426702 0.435954 0.440904 0.442407 0.461619 0.464444 0.467956 0.470745 0.475454 0.488273 0.490798 0.492040 0.505784 0.510644 0.528445 0.529780 0.537920 0.550621 0.578940 0.587218 0.591910 0.601041 0.610385 0.612454 0.614311 0.616817 0.623252 0.624202 0.635646 0.638317 0.658795 0.661186 0.682037 0.688763 0.693195 0.704463 0.708579 0.719340 0.727895 0.752370 0.759605 0.770274 0.774667 0.790845 0.799369 0.806772 0.818234 0.820444 0.839377 0.852409 0.856733 0.868107 0.885696 0.907043 0.908976 0.917500 0.928548 0.937110 0.946362 0.950792 0.964723 0.972085 0.972621 0.987079 0.992017 1.004629 1.017799 1.029473 1.040043 1.042778 1.046843 1.067323 1.088318 1.107861 1.116934 1.122890 1.131612 1.147921 1.153772 1.167118 1.172626 1.209337 1.218216 1.229536 1.243516 1.267181 1.300926 1.325402 1.339709 1.369663 1.412461 1.430757 1.442884 1.461332 1.480648 1.484520 1.674459 1.716937 1.726680 1.741235 22.258879 22.298935 22.327369 22.372799 22.498398 22.519212 22.539104 22.550870 22.564462 22.568564 22.578396 22.593499 22.638329 22.649710 22.651695 22.659125 22.665923 22.670386 22.726853 22.767690 22.772816 22.779026 31.475025 31.513869 41.502303 41.521752 41.540317 41.566248 29.117237 29.116292 29.117705 29.117395 22.044105 22.045666 15.959211 15.956862 15.955674 15.958018 15.955788 15.957456 15.955379 15.953716 15.954468 15.954148 15.955453 15.954911 15.954420 15.954114 15.956218 15.956304 15.955083 15.956140 15.955907 15.954757 15.955853 15.954642 2.405712 2.558480 2.439827 2.759059 2.155095 2.018131 1.528386 1.504757 1.588856 1.611547 1.629278 1.624054 1.690609 1.730574 1.607787 1.695975 1.685193 1.605228 1.687678 1.457015 1.703338 1.438495 1.552771 1.536454 1.638715 1.399299 1.425227 1.566429 1.413052 1.134456 1.425791 1.414422 1.413532 1.394383 1.444828 1.449333 1.418766 1.375211 1.608593 1.323956 1.467094 1.228660 1.641676 1.299227 1.258762 1.654609 1.436730 1.536842 1.705802 2.023692 1.419638 1.188874 1.332669 1.478783 1.677851 1.556434 1.681292 1.513585 1.529407 1.575566 1.498619 2.257845 1.322891 1.466627 2.086686 1.155778 1.545561 1.826821 1.426581 2.380353 1.687150 1.697893 1.409668 1.506553 1.376701 1.493696 1.626497 2.387828 1.767909 1.708093 2.023192 1.495763 1.511815 1.563280 1.551106 1.379224 1.374281 1.443546 1.705893 1.473668 1.823199 1.167059 1.251831 1.373775 1.218244 1.406396 1.323328 1.390599 1.344459 1.255717 1.699526 1.949374 1.313003 1.289379 2.146847 1.533240 1.373045 1.437507 1.846466 1.074317 1.855404 1.075970 1.125678 1.330451 1.271555 1.464734 1.516380 1.415543 1.373920 1.403267 1.431648 1.468964 1.479088 1.462837 1.312343 1.671832 1.427016 1.646149 1.544411 1.749670 1.627711 1.606295 1.708405 1.614766 1.662505 1.577519 1.474562 1.545469 2.088540 1.762233 2.010567 1.668746 1.666936 1.627487 1.665447 1.750858 1.947427 1.575976 1.971317 1.953733 1.906061 1.871666 1.601491 1.965938 1.534018 1.860839 1.735817 1.876317 1.677419 1.697616 1.744358 2.333612 1.891727 1.739346 1.947683 2.101130 2.103607 1.987342 2.052032 2.217143 2.027098 1.911737 2.332952 2.124206 2.369287 1.916492 1.905195 1.977941 2.239456 2.111765 2.213169 2.459362 2.179570 2.190947 2.433458 2.313981 2.546236 3.083831 2.378291 2.477666 2.991448 2.718847 2.071538 2.446649 1.964489 2.079781 2.250518 2.643180 2.546366 2.426468 2.600422 2.786542 2.476649 2.459045 2.473212 2.618873 2.473500 2.521453 2.633834 2.734582 2.544891 2.789199 2.910667 2.887337 2.732849 2.569990 2.693555 2.918375 2.932445 2.917023 2.877444 2.932987 2.909736 2.943297 2.901551 2.934598 2.884454 2.931177 2.895705 2.841088 2.899967 2.970944 2.751818 3.044211 2.933204 2.868649 2.882911 2.677691 2.717882 2.656052 2.750530 2.690859 2.870802 2.854936 2.663544 2.684723 2.742949 3.021617 2.728735 2.873127 2.910264 2.738709 2.912949 2.900864 2.869387 3.264538 3.308414 3.209026 3.367345 2.967369 5.141308 5.091476 5.076073 5.193410 57.410290 57.409198 57.409680 57.395458 57.410994 57.409845 57.408931 57.406524 57.407085 57.407238 57.406323 57.398337 57.393791 57.394462 57.386882 57.390065 57.393518 57.395419 57.399331 57.381937 57.381206 57.382324 80.074181 80.071892 105.845050 105.845013 105.846238 105.844289 1.253010643998D+03 PT43070.800S 2017-04-14T09:00:19.000+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 43 44 45 46 47 48 O O O O N N C C 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 H H -0.263140 -0.251208 -0.445165 -0.276024 -0.349876 -0.492355 0.529200 -0.609528 0.295707 -0.407452 -0.408658 -0.394779 -0.372850 0.127509 0.351419 0.486725 -0.429823 0.297508 0.148077 -0.303946 -0.404735 -0.404033 -0.403365 -0.276522 -0.227680 -0.231315 -0.231267 -0.237712 0.254064 0.230083 0.272335 0.239769 0.235786 0.272153 0.322430 0.342214 0.227371 0.227058 0.323065 0.242747 0.243264 0.216056 0.233476 0.233296 0.233519 0.230402 0.235692 0.370507 0.00000 -14.03491 -10.04549 -10.00747 -9.97690 -9.95670 -9.95667 -9.94890 -9.93009 -9.92783 -9.92432 -9.91762 -9.91759 -9.91728 -9.91700 -9.91433 -9.91063 -9.91059 -9.91055 -9.91002 -9.90829 -9.90524 -9.90428 -9.90265 -1.00432 -0.98751 -0.94942 -0.92398 -0.86304 -0.85962 -0.79278 -0.78006 -0.77517 -0.72281 -0.70403 -0.68880 -0.68473 -0.67933 -0.67669 -0.65352 -0.62213 -0.59624 -0.57828 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0.33183 0.33565 0.34109 0.34563 0.34899 0.35009 0.35435 0.35674 0.36333 0.36584 0.36644 0.37218 0.37643 0.37893 0.38101 0.38618 0.38674 0.39069 0.39366 0.39908 0.40010 0.40168 0.40430 0.40905 0.41241 0.41765 0.42181 0.42431 0.42670 0.43595 0.44090 0.44241 0.46162 0.46444 0.46796 0.47074 0.47545 0.48827 0.49080 0.49204 0.50578 0.51064 0.52845 0.52978 0.53792 0.55062 0.57894 0.58722 0.59191 0.60104 0.61038 0.61245 0.61431 0.61682 0.62325 0.62420 0.63565 0.63832 0.65879 0.66119 0.68204 0.68876 0.69319 0.70446 0.70858 0.71934 0.72789 0.75237 0.75960 0.77027 0.77467 0.79085 0.79937 0.80677 0.81823 0.82044 0.83938 0.85241 0.85673 0.86811 0.88570 0.90704 0.90898 0.91750 0.92855 0.93711 0.94636 0.95079 0.96472 0.97209 0.97262 0.98708 0.99202 1.00463 1.01780 1.02947 1.04004 1.04278 1.04684 1.06732 1.08832 1.10786 1.11693 1.12289 1.13161 1.14792 1.15377 1.16712 1.17263 1.20934 1.21822 1.22954 1.24352 1.26718 1.30093 1.32540 1.33971 1.36966 1.41246 1.43076 1.44288 1.46133 1.48065 1.48452 1.67446 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H H H H H H H H H -0.293229 -0.273471 -0.489955 -0.302131 -0.374523 -0.474146 0.503940 -0.531533 0.264440 -0.391003 -0.450272 -0.344407 -0.348918 0.125631 0.347891 0.467240 -0.476583 0.324716 0.107874 -0.318767 -0.366286 -0.387952 -0.348025 -0.236482 -0.224544 -0.228920 -0.226113 -0.232981 0.268216 0.232494 0.249088 0.236733 0.217201 0.276551 0.324907 0.359735 0.219547 0.243940 0.312904 0.273280 0.232257 0.218442 0.228633 0.228335 0.226888 0.228192 0.229413 0.371755 0.00000 3.03649114e-01 1.81676975e+00 -1.39188059e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7718 4.6178 -0.0354 4.6820 -144.6507 -149.1645 -164.4468 -21.1938 -19.0901 8.5896 8.1033 3.5895 -11.6928 -21.1938 -19.0901 8.5896 -5.8046 52.2114 -3.1049 -6.2911 145.0987 6.9177 7.5265 6.4450 13.6799 -41.1151 -26804.8867 -1871.8857 -749.7866 -1238.6859 -1027.0745 -632.6846 -204.5414 -160.1474 -275.8957 -4947.0800 -5449.5088 -414.9163 -19.4378 -233.6478 -150.8879 0 -1259.1730711 4.822E-9 6.88E-6 6.0246371,2.6686772,-8.6933143,-15.7570638,-14.1930275,6.3861443 C01 [X(C22H20N2O4)] 0.3036491 1.8167697 -0.0139188 @ 0.000015792 0.000024517 0.000014802 0.000000431 -0.000000095 0.000001403 -0.000012797 -0.000007884 0.000002893 -0.000000779 0.000001829 -0.000011241 0.000012426 -0.000010753 -0.000007225 0.000001668 0.000000175 -0.000009182 -0.000000220 0.000009436 0.000008920 0.000000735 0.000005513 -0.000003410 0.000005935 0.000011545 0.000015756 0.000008913 -0.000004511 -0.000002931 -0.000013089 -0.000004518 -0.000003113 -0.000013940 -0.000002342 -0.000007295 0.000012792 -0.000003870 -0.000009937 -0.000004304 0.000000596 -0.000002005 -0.000002998 -0.000003234 0.000004447 -0.000002459 0.000016182 0.000000163 -0.000002085 -0.000015511 -0.000026725 -0.000015047 -0.000022281 0.000015980 0.000015372 0.000012088 0.000000875 -0.000008631 0.000001075 -0.000003012 0.000008856 -0.000008976 0.000000657 -0.000004684 -0.000004880 0.000002855 -0.000005507 -0.000005130 -0.000000172 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AuxInfo=1/0/N:28,26,27,24,25,21,22,20,23,10,11,12,13,8,17,7,16,9,15,19,14,18,5,6,3,2,4,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:48OO1OO1NNC3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;;s7;s7;s9s10;s9s11;s2s6s9;s6;;s1s16;s1s4s5;s3s15;s15;s16;s16;s19;s20;s23s24;s21;s22;s26s27;s8;s8;s10;s11;s12;s13;s5;s6;s17;s17;s20;s21;s22;s23;s24;s26;s27;s25;s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000005045 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C22H20N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.2463999999997 0 1 AuxInfo=1/0/N:28,26,27,24,25,21,22,20,23,10,11,12,13,8,17,7,16,9,15,19,14,18,5,6,3,2,4,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:48OO1OO1NNC3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;;s7;s7;s9s10;s9s11;s2s6s9;s6;;s1s16;s1s4s5;s3s15;s15;s16;s16;s19;s20;s23s24;s21;s22;s26s27;s8;s8;s10;s11;s12;s13;s5;s6;s17;s17;s20;s21;s22;s23;s24;s26;s27;s25;s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30758.inp" -scrdir="/scratch/" chk=000005045-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 000005045 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 16 16 16 16 14 14 12 12 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 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 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 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| 0.000146 0.000044 0.075838 0.024986 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.335265e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2209.0562029616 320 752 320 99 99 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 48 48 48 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 0 356.2463999999997 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2.560756 2.457961 0.000000 5.914636 4.240401 7.001080 5.343508 3.698367 4.894967 1.416780 2.554592 2.455049 2.438081 0.000000 5.962992 3.719394 4.444010 5.632682 4.366660 2.933039 2.457046 3.857837 1.421584 1.409082 2.817417 0.000000 6.977814 2.837052 6.060345 6.489006 4.871118 3.714493 2.456337 3.853423 1.417297 2.817673 1.408617 2.441968 0.000000 8.422767 1.272117 4.009297 8.087484 6.640844 1.392489 4.362251 5.887186 1.508679 3.870010 3.806281 2.591128 2.495479 0.000000 10.036638 2.961784 2.394623 9.916237 8.593362 1.415963 6.575499 8.077617 3.824298 5.728252 6.249998 4.323340 4.996059 2.524599 0.000000 2.497196 11.793005 11.680074 3.440500 4.375784 11.163646 6.820155 5.574309 9.391931 7.021365 8.045791 8.358312 9.237479 10.835724 12.496553 0.000000 1.503426 10.747442 10.276583 2.789470 3.650204 9.922582 5.963399 4.938495 8.322464 5.912048 7.288748 7.181005 8.353387 9.713845 11.217805 1.513767 0.000000 1.408312 8.585790 8.969171 1.260698 1.376747 8.098865 3.606452 2.490686 6.194309 3.830906 4.905664 5.213854 6.049034 7.661584 9.472625 3.257328 2.459260 0.000000 10.312858 4.362214 1.416097 10.355324 9.135806 2.408311 7.367671 8.809645 4.826367 6.331022 7.258143 4.978048 6.116745 3.748422 1.425984 12.755685 11.395430 9.893784 0.000000 11.214607 2.921429 3.699876 10.984135 9.619595 2.518162 7.434882 8.959372 4.583914 6.764183 6.880325 5.371002 5.517408 3.096270 1.417337 13.669028 12.439293 10.570585 2.446079 0.000000 3.332623 12.062743 12.361178 3.309466 4.688330 11.636423 6.990817 5.605432 9.703798 7.352223 8.154845 8.740345 9.426369 11.185558 13.001460 1.419549 2.544644 3.548629 13.364369 14.107940 0.000000 3.367648 12.696132 12.469853 4.770077 5.294948 12.036466 7.793539 6.576874 10.316054 8.021788 8.953865 9.320991 10.136656 11.737849 13.351518 1.418077 2.546228 4.376058 13.571479 14.536554 2.447080 0.000000 11.667294 5.380705 2.487942 11.729273 10.536333 3.719122 8.764244 10.212645 6.168877 7.732787 8.607636 6.376531 7.415868 4.978478 2.470542 14.100333 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6.169676 7.726854 8.630875 9.840420 5.015778 10.545417 3.765373 2.516854 13.442960 0.000000 3.449787 12.675300 12.135977 5.270424 5.494884 11.873675 7.955983 6.880977 10.306968 8.066043 9.121230 9.286395 10.219351 11.672926 13.144143 2.178969 2.749830 4.685613 13.279821 14.365234 3.440957 1.097207 14.573871 15.572651 15.677155 3.920541 2.178631 3.441843 7.092099 7.163806 7.357002 9.294654 9.562098 11.151210 5.286013 11.117873 2.464325 3.729209 14.414454 4.340712 0.000000 12.011876 6.413572 2.753049 12.176971 11.060578 4.583856 9.452531 10.852563 6.992757 8.333395 9.415964 7.033375 8.290626 5.910842 3.462726 14.407218 12.986423 11.719764 2.175639 3.938772 15.101826 15.172742 1.097620 3.444068 2.187152 16.446369 16.512780 17.114224 11.248001 11.578417 8.605271 10.400044 6.237275 8.505151 10.900062 4.550021 12.822351 12.825293 5.029763 14.652419 14.793344 0.000000 13.380646 4.733936 5.312756 13.129208 11.775842 4.678811 9.552034 11.076576 6.697154 8.922795 8.903068 7.531861 7.508888 5.191600 3.436225 15.837099 14.599968 12.736053 3.899755 2.168754 16.271030 16.697480 3.438657 1.094897 2.176580 17.491302 17.890135 18.267668 11.479544 11.492955 9.640706 9.604762 7.261400 7.159907 11.700482 5.479298 14.720591 14.459512 2.518179 15.721743 16.508688 4.350912 0.000000 5.383199 13.515699 14.297599 4.943410 6.321733 13.355477 8.439252 6.947351 11.255847 9.023166 9.433276 10.429942 10.786635 12.759373 14.746847 3.447334 4.719148 5.363124 15.222795 15.766232 2.176001 3.919092 16.606567 17.110219 17.509033 1.095761 3.441325 2.179900 6.547654 6.914607 8.491171 9.256382 10.959173 11.601571 6.801844 12.826840 5.570663 4.809762 15.551525 2.515646 5.016299 17.040661 17.909865 0.000000 5.424745 14.512039 14.465721 6.740673 7.125058 13.973060 9.610202 8.327014 12.187106 9.987540 10.645736 11.289941 11.878495 13.614406 15.294205 3.449978 4.723276 6.359918 15.546458 16.445259 3.924394 2.178454 16.872032 17.707724 17.914468 3.441946 1.095789 2.180263 8.458578 8.341859 9.383524 10.593599 11.699749 12.724672 6.995659 13.293406 4.784365 5.540628 16.390294 5.020151 2.508096 17.153471 18.595883 4.347940 0.000000 13.728265 6.370388 4.657096 13.696982 12.460052 5.350450 10.511408 12.007144 7.750878 9.603340 10.154584 8.206078 8.846690 6.365423 3.938886 16.177539 14.821394 13.271976 3.426559 3.451277 16.761838 16.987074 2.176599 2.182936 1.094780 18.062817 18.273352 18.784577 12.406516 12.590193 10.097838 11.011857 7.629812 8.756171 12.329926 5.775849 14.774236 14.661635 4.363297 16.257183 16.678907 2.514264 2.515633 18.578871 18.940273 0.000000 6.164867 14.888792 15.425409 6.618038 7.462315 14.629741 9.816317 8.356346 12.602402 10.391672 10.782632 11.781541 12.128740 14.096098 16.011449 3.936207 5.449972 6.624746 16.416442 17.077958 3.443887 3.441427 17.790064 18.406688 18.747135 2.181725 2.180541 1.095969 8.237898 8.237245 9.853861 10.578098 12.300376 12.926227 7.624808 14.045216 5.951213 5.945895 16.904757 4.354289 4.347508 18.170127 19.236330 2.512427 2.512071 19.808307 0.000000 9.715711 5.915187 0.986902 10.003248 8.961744 3.623685 7.656211 8.935169 5.630329 6.413114 7.897250 5.275192 7.008624 4.996131 3.246995 12.073187 10.633225 9.515255 2.001053 4.438152 12.816795 12.825331 2.570072 4.712619 3.971770 14.173696 14.182708 14.813159 9.330220 9.752513 6.507853 8.948784 4.351502 7.497228 8.796258 3.069803 10.432214 10.484441 5.378041 12.407906 12.434869 2.415618 5.795753 14.808624 14.823011 4.701151 15.880263 0.000000 C22H20N2O4 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 0 356.2463999999997 AuxInfo=1/0/N:28,26,27,24,25,21,22,20,23,10,11,12,13,8,17,7,16,9,15,19,14,18,5,6,3,2,4,1/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1,27.1/rA:48OO1OO1NNC3CC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;;s7;s7;s9s10;s9s11;s2s6s9;s6;;s1s16;s1s4s5;s3s15;s15;s16;s16;s19;s20;s23s24;s21;s22;s26s27;s8;s8;s10;s11;s12;s13;s5;s6;s17;s17;s20;s21;s22;s23;s24;s26;s27;s25;s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5341737 0.0430879 0.0407049 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= 21736 NPrTT= 112276 LenC2= 14584 LenP2D= 44635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 6.15D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 285 285 285 285 285 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1258.68580100465 -1258.50467655132 0.181124453332 -1258.98389612439 -0.479219573076 -1258.98825231519 -0.004356190793 -1259.09551947446 -0.107267159271 -1259.17138344669 -0.075863972229 -1259.17208943941 -0.000705992727 -1259.17291047822 -0.000821038807 -1259.17300529396 -0.000094815737 -1259.17301639711 -0.000011103155 -1259.17303291541 -0.000016518298 -1259.17303798460 -0.000005069193 -1259.17303407821 0.000003906397 -1259.17303871540 -0.000004637197 -1259.17303887636 -0.000000160952 -1259.17303887775 -0.000000001399 -1259.17303887795 -0.000000000198 -1259.17303887793 0.000000000022 -1259.17303888 18 1.253010771711e+03 -7.354775880670e+03 2.633535867120e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330214 IEndB= 330214 NGot= 939524096 MDV= 939313243 LenX= 939313243 LenY= 939210402 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523292 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 540000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.19D-14 1.00D-09 XBig12= 8.08D+02 1.18D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.19D-14 1.00D-09 XBig12= 2.10D+02 2.89D+00. 144 vectors produced by pass 2 Test12= 2.19D-14 1.00D-09 XBig12= 7.05D-01 6.66D-02. 144 vectors produced by pass 3 Test12= 2.19D-14 1.00D-09 XBig12= 2.87D-04 1.10D-03. 115 vectors produced by pass 4 Test12= 2.19D-14 1.00D-09 XBig12= 5.90D-08 3.24D-05. 17 vectors produced by pass 5 Test12= 2.19D-14 1.00D-09 XBig12= 6.84D-12 2.21D-07. 3 vectors produced by pass 6 Test12= 2.19D-14 1.00D-09 XBig12= 1.92D-15 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 711 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 284.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 442.310 -31.096 257.718 4.494 0.528 152.347 671.696 -46.999 542.412 3.774 0.906 294.451 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5762.200S 2017-04-14T15:44:48.000+02:00 -18.81213 -18.79853 -18.74688 -18.73605 -14.04125 -14.03492 -10.04549 -10.00747 -9.97691 -9.95669 -9.95667 -9.94890 -9.93010 -9.92783 -9.92432 -9.91763 -9.91758 -9.91728 -9.91701 -9.91433 -9.91063 -9.91059 -9.91054 -9.91001 -9.90828 -9.90523 -9.90429 -9.90265 -1.00433 -0.98752 -0.94942 -0.92398 -0.86304 -0.85963 -0.79279 -0.78006 -0.77516 -0.72281 -0.70403 -0.68880 -0.68473 -0.67933 -0.67669 -0.65352 -0.62213 -0.59624 -0.57828 -0.56396 -0.55181 -0.54942 -0.54321 -0.52983 -0.52060 -0.50742 -0.49458 -0.49000 -0.47104 -0.46103 -0.44450 -0.44158 -0.42116 -0.41789 -0.41600 -0.41247 -0.40983 -0.39985 -0.39750 -0.39237 -0.38789 -0.38445 -0.38121 -0.37753 -0.37569 -0.36367 -0.36138 -0.35809 -0.35691 -0.35327 -0.33094 -0.32730 -0.32329 -0.31913 -0.31360 -0.31249 -0.31009 -0.30839 -0.29944 -0.29599 -0.27269 -0.24927 -0.24105 -0.23928 -0.23324 -0.22879 -0.22505 -0.21997 -0.21743 -0.20568 -0.19046 -0.08193 -0.05128 -0.05000 -0.04036 -0.03667 -0.02877 -0.00714 0.01153 0.01321 0.05265 0.06677 0.07324 0.08495 0.08965 0.09242 0.09670 0.10027 0.10590 0.11138 0.11233 0.12802 0.13273 0.13353 0.13625 0.13948 0.14119 0.14267 0.14751 0.15417 0.15603 0.15965 0.16189 0.16546 0.17081 0.17602 0.18190 0.18460 0.19184 0.19789 0.20500 0.22016 0.22241 0.22484 0.22781 0.23226 0.24923 0.25076 0.25597 0.26033 0.26362 0.26542 0.27260 0.27831 0.28022 0.28129 0.28221 0.28953 0.29483 0.30307 0.30764 0.31271 0.31558 0.31997 0.32385 0.32858 0.33178 0.33564 0.34108 0.34562 0.34898 0.35010 0.35434 0.35674 0.36332 0.36583 0.36642 0.37218 0.37642 0.37893 0.38099 0.38618 0.38676 0.39069 0.39362 0.39908 0.40011 0.40168 0.40431 0.40905 0.41245 0.41766 0.42181 0.42431 0.42669 0.43594 0.44089 0.44241 0.46161 0.46443 0.46796 0.47073 0.47545 0.48827 0.49079 0.49204 0.50580 0.51063 0.52845 0.52977 0.53792 0.55064 0.57892 0.58721 0.59191 0.60103 0.61036 0.61245 0.61430 0.61680 0.62325 0.62420 0.63569 0.63831 0.65878 0.66119 0.68205 0.68876 0.69320 0.70445 0.70858 0.71935 0.72788 0.75236 0.75958 0.77027 0.77465 0.79087 0.79934 0.80677 0.81821 0.82044 0.83937 0.85241 0.85671 0.86808 0.88569 0.90705 0.90899 0.91750 0.92854 0.93710 0.94636 0.95080 0.96472 0.97208 0.97260 0.98708 0.99201 1.00464 1.01780 1.02948 1.04005 1.04276 1.04681 1.06728 1.08831 1.10787 1.11695 1.12287 1.13158 1.14791 1.15375 1.16711 1.17262 1.20934 1.21821 1.22953 1.24351 1.26719 1.30090 1.32542 1.33969 1.36966 1.41245 1.43077 1.44290 1.46132 1.48062 1.48451 1.67448 1.71695 1.72669 1.74124 22.25888 22.29894 22.32737 22.37280 22.49840 22.51922 22.53910 22.55088 22.56446 22.56856 22.57839 22.59350 22.63833 22.64971 22.65170 22.65912 22.66592 22.67039 22.72685 22.76769 22.77282 22.77902 31.47502 31.51386 41.50230 41.52175 41.54031 41.56626 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 48 O O O O N N C C 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 H H -0.293251 -0.273552 -0.489909 -0.302137 -0.374527 -0.474093 0.503975 -0.531599 0.264460 -0.390968 -0.450348 -0.344482 -0.348855 0.125770 0.347907 0.467333 -0.476618 0.324815 0.107772 -0.318782 -0.366170 -0.388006 -0.347984 -0.236544 -0.224505 -0.228961 -0.226057 -0.233015 0.268228 0.232510 0.249061 0.236759 0.217218 0.276528 0.324918 0.359740 0.219558 0.243919 0.312823 0.273153 0.232261 0.218454 0.228635 0.228337 0.226858 0.228180 0.229429 0.371762 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 O O O O N N C C C C C C C C C C C C C C C C C C C C C C -0.293251 -0.273552 -0.118147 -0.302137 -0.049609 -0.114353 0.503975 -0.030860 0.264460 -0.141907 -0.213589 -0.127264 -0.072327 0.125770 0.347907 0.467333 -0.013142 0.324815 0.107772 -0.005959 -0.093017 -0.155745 -0.129531 -0.007909 0.003675 -0.000625 0.000801 -0.003586 0.00000 -3.48469269e-01 -1.68286051e+00 -6.62548081e-01 4.42309569e+02 -3.10956681e+01 2.57718052e+02 4.49443320e+00 5.27741702e-01 1.52346804e+02 -2.9575 -0.0010 0.0012 0.0015 0.8684 4.7586 11.1677 13.9614 21.1992 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0798 13.7460 19.9718 27.7848 37.1562 38.4563 41.6228 62.7025 77.7479 91.8002 112.0300 142.8745 162.7968 176.2006 196.2736 208.5759 226.8646 258.9540 270.8972 286.0766 309.6739 312.8613 328.6298 349.3733 387.5715 403.9872 404.5918 424.4089 447.9850 449.9611 465.9476 499.3745 536.0340 544.6233 558.9953 576.4741 591.0502 608.4506 618.0563 621.3396 633.4159 654.7911 688.2620 697.1853 705.5745 709.6123 735.1508 748.1318 754.3777 760.3267 766.4437 804.3334 815.7549 833.6062 842.7791 848.1127 850.4293 858.7731 866.0210 873.8420 920.1882 934.5117 938.7279 963.7599 975.1498 982.6826 987.0806 990.1701 994.7871 1000.9025 1011.0776 1024.1500 1027.9718 1033.1262 1063.5194 1091.7649 1095.1210 1104.5062 1125.8221 1141.6762 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