Gaussian 09 GINC-KIMIK2077 CBGUSER 000268567 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 332.23159999999973 0 1 AuxInfo=1/0/N:26,13,25,23,21,22,17,18,19,16,9,10,11,15,20,12,14,24,7,5,4,6,8,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,22.2,25.1/rA:46OO1NN2N2N2NNCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s3;s4;s3;s5s6s12;s7s12;s5s10;s11;s11;s15;s6s8s19;s17;s18;s21s22;s1s2s8;s1;s25;s9;s9;s13;s13;s13;s16;s17;s18;s19;s21;s22;s23;s7;s7;s8;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11966.inp" -scrdir="/scratch/" chk=000268567.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000268567 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 16 16 14 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 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 (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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 13 15 16 17 17 18 18 19 19 21 21 22 22 23 25 25 25 26 26 26 24 25 24 9 11 13 10 12 14 16 14 20 15 39 40 20 24 41 10 27 28 16 17 18 14 15 29 30 31 19 32 21 33 22 34 20 35 23 36 23 37 38 26 42 43 44 45 46 1.3876 1.4739 1.2001 1.4875 1.4325 1.4885 1.328 1.383 1.4044 1.3213 1.3747 1.3557 1.3753 1.0039 1.0106 1.4179 1.42 1.0264 1.514 1.1177 1.1189 1.4548 1.411 1.415 1.4386 1.4537 1.103 1.1038 1.1018 1.3975 1.103 1.396 1.0862 1.393 1.0887 1.4233 1.0838 1.3971 1.0902 1.3989 1.0901 1.0863 1.5124 1.1035 1.1044 1.097 1.0994 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 9 9 11 10 14 14 15 15 39 20 20 24 3 3 3 10 10 27 4 4 9 3 3 17 4 4 14 3 3 3 29 29 30 5 5 6 7 7 12 5 5 10 11 11 21 11 11 22 15 15 20 6 6 8 17 17 23 18 18 23 21 21 22 1 1 2 1 1 1 26 26 42 25 25 25 44 44 45 1 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 11 13 13 12 16 20 39 40 40 24 41 41 10 27 28 27 28 28 9 16 16 17 18 18 14 15 15 29 30 31 30 31 31 6 12 12 12 19 19 10 32 32 21 33 33 22 34 34 20 35 35 8 19 19 23 36 36 23 37 37 22 38 38 2 8 8 26 42 43 42 43 43 44 45 46 45 46 46 115.3991 116.8896 112.105 116.8959 117.6967 117.6378 117.1258 121.1927 120.3641 117.386 124.7825 117.2066 116.9015 114.4838 109.4805 107.3041 109.3871 110.144 105.6583 118.049 121.0705 120.8796 121.7785 119.0499 118.933 121.7165 120.1909 118.0925 109.5908 109.0668 113.9255 107.1025 107.9269 109.0055 117.8408 119.2538 122.903 120.1893 121.5521 118.2458 122.6137 117.4793 119.9067 119.991 121.0944 118.9141 120.1997 120.1912 119.5924 118.9397 120.8251 120.2245 117.9474 124.6623 117.3851 120.8885 119.3426 119.7681 120.6823 119.5355 119.7822 119.3029 120.3884 120.3086 124.0712 105.0654 130.6585 103.4866 107.6198 107.5168 113.7989 113.714 110.1267 111.1264 111.3509 111.5786 107.8836 107.993 106.7032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 24 24 24 11 11 11 13 13 13 9 9 13 13 9 9 9 11 11 11 12 12 10 10 16 16 14 14 20 20 14 14 39 39 40 40 24 24 41 41 20 20 41 41 3 3 27 27 28 28 4 4 9 9 3 3 18 18 3 3 17 17 4 4 15 15 4 4 14 14 7 7 12 12 11 11 33 33 11 11 34 34 15 15 35 35 17 17 36 36 18 18 37 37 1 1 1 42 42 42 43 43 43 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 25 24 24 25 25 25 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 10 10 12 12 14 14 16 16 14 14 20 20 15 15 15 15 20 20 20 20 24 24 24 24 10 10 10 10 10 10 16 16 16 16 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 2 8 26 42 43 10 27 28 10 27 28 17 18 17 18 29 30 31 29 30 31 9 16 14 15 6 12 10 32 5 12 8 19 12 19 12 19 6 19 6 19 1 2 1 2 4 16 4 16 4 16 5 32 5 32 21 33 21 33 22 34 22 34 5 6 5 6 7 19 7 19 20 35 20 35 23 36 23 36 23 37 23 37 6 8 6 8 22 38 22 38 21 38 21 38 44 45 46 44 45 46 44 45 46 0.2908 175.5747 179.2527 -59.979 58.6301 78.033 -45.1957 -159.4045 -60.8541 175.9172 61.7084 -148.1595 37.5147 -11.2462 174.428 -43.228 -160.1825 77.7918 177.8877 60.9331 -61.0925 179.0914 -0.5681 -0.3213 179.8269 179.6339 -0.9102 0.0454 179.8111 -179.4589 1.1065 178.7743 -2.0787 173.6876 -7.6364 5.7528 -175.5712 -13.9623 166.8279 153.5864 -25.6234 156.6997 -28.451 -10.8834 163.9659 116.4078 -63.932 -120.3133 59.3469 -4.6011 175.0591 0.7443 -179.0158 -178.9056 1.3343 -173.7961 5.9509 0.5361 -179.7169 174.0417 -4.4643 -0.4473 -178.9533 1.0938 -179.4793 -179.0514 0.3756 -2.4052 178.8756 177.7377 -0.9816 -178.5621 2.6215 0.1388 -178.6776 -0.4785 179.8407 179.769 0.0882 0.2962 -179.7091 178.8112 -1.1941 1.4806 -179.3681 -179.6957 -0.5444 0.3181 -179.6638 179.9976 0.0157 -0.2263 179.7556 179.779 -0.2391 -178.6772 -58.378 60.7297 64.8364 -174.8644 -55.7566 -62.3554 57.9438 177.0516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 276 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 14680 LenP2D= 45019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.06D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00130 0.00167 0.00259 0.00506 0.00604 0.00773 0.01091 0.01376 0.01444 0.01537 0.01643 0.01695 0.01824 0.01840 0.01860 0.01901 0.01912 0.01943 0.01959 0.01961 0.01998 0.02030 0.02069 0.02109 0.02120 0.02136 0.02142 0.02151 0.02217 0.02416 0.02502 0.02927 0.03644 0.05218 0.05473 0.05687 0.05726 0.05838 0.06355 0.06542 0.06983 0.07352 0.10508 0.11146 0.13446 0.13541 0.15231 0.15786 0.15944 0.15996 0.15999 0.16000 0.16001 0.16003 0.16008 0.16023 0.16050 0.16077 0.16133 0.16210 0.16272 0.16653 0.21035 0.21996 0.22107 0.22174 0.22599 0.23378 0.23535 0.23689 0.24086 0.24614 0.24717 0.24976 0.25006 0.25047 0.25086 0.25403 0.25850 0.26438 0.27766 0.28365 0.31080 0.31132 0.31884 0.32236 0.33057 0.33183 0.33289 0.33349 0.33437 0.33495 0.33630 0.33781 0.33948 0.34055 0.34427 0.34796 0.34829 0.34956 0.34967 0.35297 0.35475 0.35860 0.36059 0.37256 0.37727 0.40307 0.40639 0.41240 0.41769 0.42815 0.43350 0.43560 0.43713 0.44709 0.45496 0.45742 0.45961 0.46182 0.46926 0.47019 0.49028 0.49462 0.49862 0.50617 0.53041 0.56810 0.58933 0.64408 0.98275 RFO step: Lambda=-9.07134752D-09. 1 2 3 0.00491770 0.00002667 0.00000000 0.00001943 0.00000004 0.00000004 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.68597 2.81364 2.34836 2.77080 2.66142 2.77570 2.55812 2.60077 2.62863 2.54967 2.59958 2.54797 2.59618 1.91878 1.93009 2.66591 2.64779 1.93136 2.88431 2.09058 2.09193 2.71720 2.70152 2.70456 2.72861 2.74598 2.08336 2.09974 2.08982 2.65359 2.06925 2.66417 2.06700 2.66311 2.06931 2.71655 2.07092 2.67114 2.07200 2.67225 2.07162 2.06867 2.88299 2.08858 2.08877 2.08858 2.08551 2.08547 2.00231 2.12927 2.04484 2.10201 2.04550 2.04140 2.03003 2.13532 2.03984 2.10799 2.26060 2.04170 1.98088 1.99847 1.91056 1.91958 1.91252 1.87215 1.84399 2.05052 2.09865 2.13396 2.10563 2.12209 2.05538 2.14300 2.06672 2.07346 1.90588 1.96451 1.93802 1.88840 1.87655 1.88780 2.05088 2.07982 2.15249 2.04969 2.18879 2.04470 2.15798 2.03476 2.09043 2.10731 2.09946 2.07630 2.10727 2.10565 2.06986 2.07860 2.10542 2.09916 2.07682 2.18707 2.01929 2.11390 2.07629 2.09298 2.11345 2.07554 2.09408 2.06896 2.10741 2.10679 2.17141 1.83796 2.27382 1.86369 1.89410 1.89393 1.96245 1.96200 1.88562 1.91499 1.93688 1.93642 1.89042 1.89050 1.89340 0.00036 -3.14023 -3.12982 -1.01039 1.03457 1.78455 -0.37068 -2.38934 -1.48406 2.64389 0.62523 2.87415 -0.28182 -0.13634 2.99088 0.33238 -1.76518 2.39866 -2.93415 1.25149 -0.86786 3.12471 -0.00687 0.00088 3.13902 3.14093 -0.00247 -0.00363 3.13125 3.13746 -0.00224 3.13959 -0.00140 3.13577 -0.00410 0.00329 -3.13658 0.00893 -3.13321 -3.13162 0.00942 -3.13628 0.00639 0.00430 -3.13621 2.60986 -0.54196 -1.51915 1.61221 0.47458 -2.67724 0.00875 -3.12593 -3.12233 0.02618 3.13473 -0.02248 0.00698 3.13295 3.14096 -0.03141 -0.01461 3.09621 0.00402 -3.13949 -3.13411 0.00557 -0.00021 3.13980 3.13806 -0.00511 -3.14146 0.00038 0.00185 -3.13949 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-0.00005 0.00006 -0.00009 0.00009 0.00000 0.00001 -0.00006 0.00003 0.00002 -0.00001 0.00001 -0.00015 -0.00054 -0.00420 -0.00434 -0.00434 0.00021 0.00024 0.00019 -0.00004 -0.00002 -0.00007 -0.00021 -0.00022 0.00006 0.00005 0.00053 0.00054 0.00050 0.00026 0.00028 0.00024 -0.00001 -0.00007 -0.00003 -0.00005 0.00022 -0.00007 -0.00002 -0.00014 0.00001 0.00032 0.00026 -0.00018 0.00058 0.00086 -0.00011 0.00017 -0.00558 -0.00518 -0.00517 -0.00477 -0.00159 -0.00201 -0.00199 -0.00241 -0.00066 -0.00060 -0.00076 -0.00069 -0.00061 -0.00055 0.00010 0.00022 0.00004 0.00015 -0.00009 -0.00016 -0.00008 -0.00015 0.00008 0.00008 0.00007 0.00007 0.00010 -0.00021 0.00013 -0.00019 0.00018 -0.00007 0.00016 -0.00009 -0.00005 0.00036 0.00023 0.00064 0.00003 0.00002 0.00010 0.00009 0.00000 0.00001 0.00000 0.00001 -0.00009 -0.00052 -0.00051 -0.00094 0.00003 0.00003 0.00004 0.00004 -0.00005 -0.00005 -0.00006 -0.00006 -0.00033 -0.00034 -0.00034 -0.00022 -0.00022 -0.00023 -0.00021 -0.00022 -0.00022 2.68601 2.81366 2.34836 2.77090 2.66143 2.77569 2.55811 2.60081 2.62868 2.54963 2.59952 2.54802 2.59617 1.91878 1.93010 2.66591 2.64780 1.93136 2.88427 2.09057 2.09193 2.71723 2.70150 2.70456 2.72860 2.74595 2.08337 2.09974 2.08980 2.65363 2.06925 2.66417 2.06701 2.66311 2.06930 2.71649 2.07092 2.67114 2.07199 2.67226 2.07163 2.06867 2.88300 2.08860 2.08874 2.08858 2.08550 2.08548 2.00228 2.12920 2.04480 2.10209 2.04547 2.04139 2.03002 2.13531 2.03984 2.10800 2.26058 2.04173 1.98087 1.99838 1.91049 1.91956 1.91259 1.87219 1.84407 2.05056 2.09866 2.13392 2.10565 2.12206 2.05539 2.14302 2.06670 2.07346 1.90586 1.96454 1.93799 1.88839 1.87656 1.88783 2.05087 2.07980 2.15251 2.04972 2.18876 2.04470 2.15800 2.03476 2.09041 2.10733 2.09944 2.07630 2.10725 2.10567 2.06987 2.07862 2.10540 2.09917 2.07678 2.18706 2.01935 2.11388 2.07629 2.09300 2.11346 2.07552 2.09408 2.06896 2.10743 2.10677 2.17138 1.83796 2.27384 1.86369 1.89405 1.89398 1.96236 1.96209 1.88562 1.91500 1.93682 1.93644 1.89044 1.89049 1.89341 0.00021 -3.14078 -3.13402 -1.01473 1.03023 1.78477 -0.37044 -2.38915 -1.48411 2.64387 0.62517 2.87394 -0.28204 -0.13628 2.99093 0.33290 -1.76463 2.39916 -2.93388 1.25177 -0.86763 3.12470 -0.00694 0.00085 3.13897 3.14115 -0.00255 -0.00365 3.13111 3.13747 -0.00192 3.13985 -0.00158 3.13635 -0.00324 0.00319 -3.13640 0.00335 -3.13839 -3.13679 0.00465 -3.13787 0.00438 0.00231 -3.13862 2.60920 -0.54256 -1.51990 1.61152 0.47397 -2.67779 0.00885 -3.12571 -3.12230 0.02633 3.13464 -0.02264 0.00689 3.13280 3.14104 -0.03133 -0.01454 3.09627 0.00412 -3.13971 -3.13398 0.00537 -0.00003 3.13973 3.13823 -0.00520 -3.14152 0.00075 0.00207 -3.13885 0.00452 3.13934 -3.12159 0.01323 0.01101 3.13607 -3.10043 0.02463 0.00146 -3.13997 -3.14080 0.00095 -0.00836 3.14091 3.14007 0.00615 0.00062 3.13454 -3.12427 0.00966 3.14042 -1.05426 1.05210 1.06503 -3.12965 -1.02330 -1.06760 1.02090 3.12726 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.029034 0.004920 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -6.019544e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 13 13 13 15 16 17 17 18 18 19 19 21 21 22 22 23 25 25 25 26 26 26 24 25 24 9 11 13 10 12 14 16 14 20 15 39 40 20 24 41 10 27 28 16 17 18 14 15 29 30 31 19 32 21 33 22 34 20 35 23 36 23 37 38 26 42 43 44 45 46 1.4214 1.4889 1.2427 1.4662 1.4084 1.4688 1.3537 1.3763 1.391 1.3492 1.3756 1.3483 1.3738 1.0154 1.0214 1.4107 1.4012 1.022 1.5263 1.1063 1.107 1.4379 1.4296 1.4312 1.4439 1.4531 1.1025 1.1111 1.1059 1.4042 1.095 1.4098 1.0938 1.4093 1.095 1.4375 1.0959 1.4135 1.0965 1.4141 1.0963 1.0947 1.5256 1.1052 1.1053 1.1052 1.1036 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 9 9 11 10 14 14 15 15 39 20 20 24 3 3 3 10 10 27 4 4 9 3 3 17 4 4 14 3 3 3 29 29 30 5 5 6 7 7 12 5 5 10 11 11 21 11 11 22 15 15 20 6 6 8 17 17 23 18 18 23 21 21 22 1 1 2 1 1 1 26 26 42 25 25 25 44 44 45 1 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 11 13 13 12 16 20 39 40 40 24 41 41 10 27 28 27 28 28 9 16 16 17 18 18 14 15 15 29 30 31 30 31 31 6 12 12 12 19 19 10 32 32 21 33 33 22 34 34 20 35 35 8 19 19 23 36 36 23 37 37 22 38 38 2 8 8 26 42 43 42 43 43 44 45 46 45 46 46 114.7238 121.9983 117.1607 120.4362 117.1983 116.9634 116.312 122.3447 116.8743 120.779 129.523 116.981 113.496 114.5038 109.4668 109.9837 109.5795 107.2665 105.6529 117.4863 120.244 122.2671 120.6437 121.587 117.7644 122.7847 118.4143 118.8007 109.1989 112.558 111.0405 108.1976 107.5184 108.163 117.5067 119.1648 123.3284 117.4387 125.4083 117.1529 123.643 116.583 119.7729 120.7402 120.2904 118.9635 120.738 120.6449 118.5942 119.0953 120.6315 120.2732 118.9931 125.31 115.6969 121.1175 118.9627 119.9187 121.0915 118.9195 119.9822 118.5427 120.7456 120.7102 124.4126 105.3071 130.2803 106.7813 108.5237 108.5141 112.44 112.4144 108.0383 109.7207 110.9752 110.9485 108.3128 108.3176 108.4837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 24 24 24 11 11 11 13 13 13 9 9 13 13 9 9 9 11 11 11 12 12 10 10 16 16 14 14 20 20 14 14 39 39 40 40 24 24 41 41 20 20 41 41 3 3 27 27 28 28 4 4 9 9 3 3 18 18 3 3 17 17 4 4 15 15 4 4 14 14 7 7 12 12 11 11 33 33 11 11 34 34 15 15 35 35 17 17 36 36 18 18 37 37 1 1 1 42 42 42 43 43 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 25 25 25 25 25 25 25 25 24 24 25 25 25 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 10 10 12 12 14 14 16 16 14 14 20 20 15 15 15 15 20 20 20 20 24 24 24 24 10 10 10 10 10 10 16 16 16 16 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 2 8 26 42 43 10 27 28 10 27 28 17 18 17 18 29 30 31 29 30 31 9 16 14 15 6 12 10 32 5 12 8 19 12 19 12 19 6 19 6 19 1 2 1 2 4 16 4 16 4 16 5 32 5 32 21 33 21 33 22 34 22 34 5 6 5 6 7 19 7 19 20 35 20 35 23 36 23 36 23 37 23 37 6 8 6 8 22 38 22 38 21 38 21 38 44 45 46 44 45 46 44 45 0.0207 -179.9222 -179.3254 -57.8912 59.2763 102.2474 -21.2382 -136.8989 -85.0305 151.4839 35.8232 164.6765 -16.147 -7.8117 171.3647 19.0438 -101.1371 137.4331 -168.1142 71.7049 -49.725 179.0325 -0.3935 0.0503 179.8523 179.9619 -0.1417 -0.208 179.4073 179.7633 -0.1284 179.885 -0.0801 179.6662 -0.235 0.1887 -179.7126 0.5117 -179.52 -179.4286 0.5397 -179.6955 0.3663 0.2465 -179.6917 149.5342 -31.0522 -87.0406 92.3729 27.1917 -153.3948 0.5012 -179.1024 -178.8965 1.4999 179.6069 -1.2883 0.3997 179.5046 179.9636 -1.7998 -0.8372 177.3995 0.2303 -179.8797 -179.571 0.3189 -0.0123 179.8973 179.7978 -0.2927 -179.9926 0.022 0.1059 -179.8795 0.2571 179.8698 -178.8595 0.7532 0.631 179.6828 -177.6412 1.4106 0.0889 -179.8772 -179.9256 0.1083 -0.4808 179.9591 179.9101 0.35 0.0382 179.5985 -179.0036 0.5566 179.952 -60.3854 60.3004 61.0343 -179.3032 -58.6174 -61.1566 58.5059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.23159999999973 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.23159999999973 AuxInfo=1/0/N:26,13,25,23,21,22,17,18,19,16,9,10,11,15,20,12,14,24,7,5,4,6,8,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,22.2,25.1/rA:46OO1NN2N2N2NNCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s3;s4;s3;s5s6s12;s7s12;s5s10;s11;s11;s15;s6s8s19;s17;s18;s21s22;s1s2s8;s1;s25;s9;s9;s13;s13;s13;s16;s17;s18;s19;s21;s22;s23;s7;s7;s8;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358179 0.000000 10.719287 9.090304 0.000000 7.767201 6.698468 3.687482 0.000000 6.582289 4.809646 4.310883 2.867599 0.000000 4.306492 2.958122 6.425634 3.740652 2.365337 0.000000 7.042584 6.847001 6.296796 2.741076 4.860985 4.274234 0.000000 2.243874 2.399792 8.671439 5.552628 4.742584 2.377422 4.879444 0.000000 9.936631 8.518046 1.466246 2.463604 3.850634 5.678614 4.999800 7.796713 0.000000 8.415990 7.006824 2.517118 1.353700 2.457137 4.152499 4.094627 6.293177 1.526309 0.000000 11.456959 9.666796 1.408361 4.764722 4.891718 7.169926 7.443797 9.495732 2.514324 3.486612 0.000000 6.393021 5.421781 4.804305 1.376266 2.444871 2.481929 2.416358 4.176388 3.723874 2.330174 5.798996 0.000000 11.079290 9.497520 1.468840 4.271918 4.931247 6.898905 6.655190 9.058262 2.504720 3.315734 2.497367 5.317557 0.000000 5.660101 4.278652 5.089203 2.476106 1.391011 1.375636 3.729828 3.614680 4.303048 2.776881 5.883012 1.443918 5.626134 0.000000 5.928560 5.516527 6.077526 2.430821 3.762047 2.902457 1.373839 3.702082 4.893439 3.657560 7.142183 1.453111 6.490661 2.493608 0.000000 7.868518 6.157028 2.983448 2.420910 1.349225 3.581773 4.963998 5.925278 2.596232 1.437881 3.590401 2.707063 3.753959 2.336080 4.159792 0.000000 12.577634 10.692569 2.465687 6.070799 6.008766 8.330823 8.737261 10.678800 3.807924 4.793066 1.429585 7.083295 2.886342 7.087635 8.435142 4.771604 0.000000 11.294331 9.484331 2.478574 4.930887 4.845601 7.081552 7.567686 9.387853 2.955369 3.692465 1.431190 5.859762 3.816440 5.853630 7.200485 3.652704 2.449129 0.000000 4.587053 4.502811 7.227307 3.688817 4.180634 2.474900 2.468763 2.411516 6.131187 4.768551 8.228508 2.438399 7.615360 2.789632 1.404220 4.941435 9.499202 8.222141 0.000000 3.632962 3.105539 7.314126 4.142870 3.578739 1.348328 3.748384 1.410741 6.398883 4.905562 8.178405 2.766638 7.732712 2.314019 2.449795 4.650098 9.391392 8.109484 1.437534 0.000000 13.435717 11.449767 3.754805 7.211312 6.888232 9.247421 9.907668 11.619012 4.972034 5.901525 2.468133 8.170068 4.294072 8.059226 9.553306 5.724420 1.409816 2.817454 10.570464 10.372597 0.000000 12.257162 10.345338 3.762995 6.290102 5.913939 8.153428 8.901486 10.458457 4.357749 5.056922 2.469019 7.145736 4.962559 7.011052 8.492981 4.842700 2.818004 1.409258 9.450852 9.240858 2.430597 0.000000 13.305225 11.307131 4.279422 7.324992 6.867214 9.187588 10.000046 11.537568 5.213142 6.031475 2.871100 8.217499 5.174600 8.045792 9.598850 5.775149 2.458718 2.458432 10.568593 10.324391 1.413505 1.414095 0.000000 1.421354 1.242699 9.361094 6.563399 5.179337 2.957617 6.220626 1.401150 8.630989 7.105105 10.064617 5.208173 9.749819 4.330238 4.977534 6.481417 11.171964 9.909296 3.769093 2.543474 12.018578 10.869254 11.897541 0.000000 1.488912 2.765817 11.738199 9.013500 7.495876 5.383071 8.486810 3.624668 11.061316 9.535388 12.382068 7.654802 12.094337 6.758669 7.325444 8.828837 13.435176 12.183943 6.020390 4.946641 14.211746 13.050298 14.048987 2.450988 0.000000 2.419919 4.258903 13.090544 10.186697 8.894912 6.686232 9.334573 4.649785 12.343607 10.820244 13.785586 8.812099 13.426609 8.053097 8.293404 10.209582 14.868762 13.588001 6.919419 6.049398 15.674776 14.480529 15.509747 3.733832 1.525612 0.000000 10.340941 8.941929 2.110666 2.959550 4.337605 6.127998 5.330156 8.210173 1.106289 2.164533 2.618162 4.187466 3.386529 4.779985 5.291451 3.125719 3.979293 2.577059 6.529983 6.824735 4.928972 3.892544 4.913602 9.048579 11.465822 12.736607 0.000000 10.254107 9.025430 2.117722 2.539690 4.563645 6.111229 4.658760 8.056246 1.106999 2.134966 3.322030 3.896800 2.628883 4.759534 4.829355 3.430989 4.448530 3.922752 6.163176 6.647907 5.692242 5.292603 6.061651 9.011682 11.459081 12.672621 1.763568 0.000000 10.425745 8.998207 2.106645 3.701788 4.655568 6.354448 5.849253 8.379155 2.543933 3.027733 3.392477 4.683144 1.102464 5.119812 5.731479 3.629102 3.964660 4.567329 6.850633 7.062210 5.368358 5.824557 6.176859 9.146412 11.497204 12.775183 3.591102 2.383957 0.000000 12.111837 10.583377 2.155062 5.071164 6.011370 7.942358 7.299959 10.057870 3.138177 4.213646 2.923968 6.215447 1.111132 6.651717 7.301039 4.802864 2.989081 4.292003 8.493087 8.715988 4.345131 5.317851 5.359473 10.799704 13.157016 14.468918 3.852695 3.008814 1.793085 0.000000 11.124763 9.405479 2.132335 4.923198 4.986327 7.023228 7.356537 9.222154 3.343330 3.879499 2.751783 5.788622 1.105883 5.844905 7.027728 3.927738 2.779645 4.085521 8.026579 7.966294 4.094182 5.067249 5.090872 9.775575 12.036443 13.410528 4.208560 3.647445 1.781120 1.795458 0.000000 8.647474 6.759551 2.688564 3.404072 2.083671 4.446361 6.030760 6.821881 2.817221 2.197766 2.929804 3.801932 3.518202 3.320340 5.254713 1.094998 3.967176 2.995858 6.007806 5.613975 4.805938 4.052883 4.862641 7.235669 9.496180 10.927649 3.274332 3.799373 3.694218 4.555712 3.485273 0.000000 12.896592 11.048540 2.712422 6.358306 6.417239 8.678702 8.943231 10.989668 4.151069 5.149939 2.194889 7.384352 2.535081 7.440532 8.691756 5.202611 1.093811 3.449612 9.769386 9.702425 2.162754 3.911494 3.438719 11.504398 13.767081 15.187749 4.532659 4.591863 3.624218 2.408244 2.274343 4.469946 0.000000 10.534849 8.825812 2.739377 4.245023 4.283741 6.369779 6.780082 8.606738 2.647520 3.130821 2.201147 5.111812 4.193080 5.156321 6.401841 3.170996 3.452455 1.095030 7.404574 7.330915 3.911586 2.159223 3.436883 9.178308 11.467692 12.835936 2.062994 3.657324 4.725610 4.780497 4.594735 2.774871 4.374050 0.000000 4.507847 4.969390 8.207269 4.598822 5.274590 3.443583 2.764249 2.621902 7.062008 5.765233 9.245426 3.448754 8.552952 3.883781 2.177370 6.022943 10.524095 9.241797 1.095883 2.203594 11.614947 10.478302 11.613905 4.016767 5.993666 6.670771 7.433140 6.993260 7.736739 9.383462 9.001257 7.095423 10.772126 8.401972 0.000000 14.328398 12.300928 4.628422 8.184185 7.810310 10.172559 10.873948 12.546743 5.930337 6.877154 3.453172 9.141149 4.913438 9.005624 10.525398 6.675335 2.164917 3.913853 11.536103 11.316093 1.096453 3.428720 2.178586 12.908684 15.066059 16.541774 5.951066 6.574831 6.007545 4.821750 4.580871 5.730384 2.470476 5.007981 12.582849 0.000000 12.287297 10.396531 4.639555 6.687883 6.213777 8.326709 9.187138 10.558307 4.993158 5.542933 3.453734 7.447558 5.931540 7.264767 8.748404 5.276506 3.914143 2.163782 9.640307 9.394850 3.428810 1.096254 2.179637 10.928480 13.044068 14.456967 4.370544 5.950240 6.722472 6.328885 6.072197 4.565495 5.007710 2.463584 10.647307 4.342350 0.000000 14.099656 12.053648 5.374108 8.354433 7.768380 10.066029 11.015565 12.402297 6.282571 7.067740 3.965792 9.208066 6.240881 8.975152 10.590351 6.744554 3.451421 3.450889 11.523884 11.227750 2.185965 2.186122 1.094692 12.697361 14.781399 16.251964 5.922776 7.133695 7.256231 6.384303 6.103252 5.807124 4.340256 4.337026 12.571933 2.520044 2.521013 0.000000 7.114358 7.248192 7.270419 3.753928 5.791032 4.926471 1.015377 5.082978 5.964083 5.107619 8.430823 3.361916 7.581187 4.582857 2.100254 5.966002 9.719207 8.548840 2.745690 4.161487 10.897360 9.875702 10.986806 6.474470 8.593352 9.291559 6.259675 5.549755 6.737353 8.177161 8.296910 7.038440 9.903922 7.744575 2.623629 11.860846 10.136069 11.998917 0.000000 7.937764 7.541682 5.589986 2.303254 4.882309 4.785765 1.021361 5.732262 4.257924 3.604495 6.757169 2.533569 5.960367 3.970162 2.049192 4.703429 8.036728 6.936641 3.353087 4.497788 9.223357 8.289157 9.353708 7.025856 9.356358 10.267670 4.563688 3.793774 5.194212 6.516372 6.757915 5.707022 8.227792 6.196237 3.768721 10.179595 8.625003 10.381909 1.770751 0.000000 2.226488 3.221384 9.371054 6.057848 5.620955 3.280129 4.907347 1.022032 8.410925 6.945107 10.259558 4.703849 9.730315 4.396602 3.927482 6.732231 11.472808 10.165074 2.527216 2.083996 12.452492 11.272299 12.379863 2.037062 3.714948 4.427933 8.807134 8.568056 8.989552 10.688223 9.959868 7.680337 11.763240 9.350549 2.285336 13.392712 11.365626 13.262381 4.902536 5.851638 0.000000 2.117541 2.694308 11.699264 9.098137 7.398271 5.427680 8.774772 3.951437 11.039900 9.526431 12.231290 7.768927 12.166274 6.779104 7.565863 8.735473 13.286224 11.919597 6.325501 5.162432 13.971156 12.694827 13.710533 2.693256 1.105228 2.199155 11.364485 11.526569 11.653113 13.246967 12.095544 9.337553 13.694052 11.189966 6.405047 14.834906 12.609519 14.384958 8.950821 9.600378 4.190961 0.000000 2.117492 2.713302 11.625630 9.114334 7.424308 5.447748 8.775729 3.956293 11.066134 9.548487 12.270078 7.783439 11.878985 6.799568 7.571062 8.760990 13.240382 12.163299 6.326982 5.171713 14.022588 13.024507 13.938762 2.703492 1.105328 2.198915 11.553765 11.476116 11.285647 12.947531 11.732098 9.364032 13.511785 11.526897 6.398443 14.823979 13.085704 14.672412 8.947048 9.605024 4.188346 1.788811 0.000000 3.391506 4.894565 13.901573 11.126263 9.658325 7.537672 10.391181 5.634792 13.215604 11.689549 14.541321 9.757886 14.235567 8.912942 9.314876 10.992972 15.582780 14.323622 7.956980 7.012762 16.338320 15.157384 16.154272 4.587640 2.164938 1.105228 13.608923 13.590989 13.617782 15.294525 14.159858 11.647896 15.908914 13.598347 7.752882 17.180015 15.112379 16.856765 10.375950 11.309805 5.493040 2.545783 2.546239 0.000000 2.677161 4.691339 13.236092 10.263487 9.151875 6.894772 9.238965 4.752856 12.482127 10.968486 14.022778 8.892734 13.469592 8.234419 8.272671 10.439169 15.095833 13.925345 6.887260 6.145860 15.977131 14.889991 15.898480 4.023934 2.179639 1.103606 12.941530 12.727580 12.749103 14.484867 13.465785 11.201149 15.345218 13.191359 6.539239 16.831071 14.934755 16.687609 9.126116 10.194666 4.395347 3.114183 2.547824 1.790522 0.000000 2.676044 4.679931 13.300069 10.247972 9.130014 6.878003 9.236605 4.747570 12.457885 10.948314 13.988087 8.878887 13.723123 8.216580 8.266566 10.416967 15.135470 13.712028 6.884498 6.136865 15.931406 14.601532 15.697990 4.016177 2.179286 1.103584 12.771642 12.772087 13.075023 14.752614 13.783288 11.178349 15.505502 12.896851 6.544135 16.840208 14.518242 16.434662 9.128258 10.188885 4.396318 2.548424 3.113785 1.790558 1.791115 0.000000 0.4551877 0.0672703 0.0612730 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= 281 281 281 281 281 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 14194 LenP2D= 43656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.28D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 276 276 276 276 276 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1174.91981914226 -1175.06010544363 -0.140286301367 -1175.17191645073 -0.111811007107 -1174.38884843666 0.783068014076 -1175.28302296620 -0.894174529539 -1175.34212157566 -0.059098609460 -1175.35287983331 -0.010758257651 -1175.35347559490 -0.000595761594 -1175.35350019457 -0.000024599666 -1175.35351570174 -0.000015507172 -1175.35352768822 -0.000011986483 -1175.35353367853 -0.000005990310 -1175.35352858665 0.000005091879 -1175.35353456745 -0.000005980792 -1175.35353476251 -0.000000195062 -1175.35353476353 -0.000000001020 -1175.35353476350 0.000000000028 -1175.35353476353 -0.000000000033 -1175.35353476 18 1.170431604946e+03 -7.041112730786e+03 2.544773266358e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 402653184 MDV= 402467883 LenX= 402467883 LenY= 402377442 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. 5.58927132e-01 2.36056266e+00 -1.19933972e+00 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 8 8 7 7 7 7 7 7 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 0.006457335 0.005714086 -0.012084630 -0.023718875 -0.038220601 0.050847544 0.014509147 -0.006496146 -0.007500253 0.015652467 0.017193020 -0.007026519 0.025241478 -0.003135072 -0.002825431 0.000176743 -0.000977800 0.000913890 -0.005864467 -0.003546687 0.004400835 -0.011541283 -0.004292779 0.000565277 -0.014063610 0.012529736 0.010351580 -0.011870313 -0.013656734 0.006256280 -0.003660201 0.019673112 -0.001414914 0.000392365 0.001987528 -0.000470544 -0.011293165 0.003337117 0.004136334 0.003266496 -0.003288676 0.000441507 -0.008002515 0.003943196 -0.003615499 -0.018314560 0.007078635 0.000690721 0.000936278 0.003523636 -0.005871551 -0.000335657 0.001785984 0.003330008 0.001111625 -0.007280732 0.002092372 0.001439506 -0.006088003 0.003858027 -0.001466284 -0.007680211 -0.006195298 -0.000079436 -0.001713502 0.010552583 -0.003572273 -0.011066752 0.001051979 0.011448459 0.048632333 -0.043886407 -0.001554599 0.002551394 -0.002131598 0.008017098 -0.003309262 -0.003702314 0.001995038 0.002683789 -0.009414547 0.006296792 -0.007888411 0.000482121 0.000265414 0.000193703 0.002437676 0.000647139 -0.000347761 -0.000672725 0.004232931 -0.003666077 -0.001495058 0.003555435 0.003711172 -0.001095991 0.000927235 0.001573840 -0.004115107 -0.000999882 -0.000042115 0.003286596 0.005085191 0.005779240 -0.001621043 -0.000383230 -0.002577445 -0.003106394 -0.000351680 -0.000696467 0.004003060 -0.001690288 -0.005611914 0.001296765 0.009034887 0.007232476 -0.003311429 -0.008822553 -0.003811398 0.001517546 0.000142532 -0.005121003 0.003472258 0.001919022 -0.004044605 0.001190397 0.003048428 -0.001899056 0.002191669 0.003517725 -0.004104445 0.001384623 -0.002886063 -0.001785174 -0.001909570 0.001154168 0.003224832 0.002715177 0.050847544 0.010200829 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1175.37060617290 -1175.37064683338 -0.000040660488 -1175.37052646908 0.000120364308 -1175.37053159219 -0.000005123117 -1175.37053031093 0.000001281260 -1175.37053181343 -0.000001502496 -1175.37053182772 -0.000000014292 -1175.37053182817 -0.000000000448 -1175.37053182845 -0.000000000285 -1175.37053182844 0.000000000016 -1175.37053183 10 1.169804717190e+03 -6.952271455648e+03 2.500650276499e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 402653184 MDV= 402467883 LenX= 402467883 LenY= 402377442 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. (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 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 -18.795853 -18.747620 -14.048772 -14.030195 -14.025292 -14.023565 -14.010102 -13.987567 -10.046667 -9.995888 -9.980957 -9.975082 -9.958441 -9.956911 -9.952352 -9.947440 -9.945795 -9.944275 -9.930512 -9.922819 -9.898353 -9.898260 -9.895554 -9.894289 -9.894170 -9.888940 -1.004840 -0.925547 -0.919905 -0.892855 -0.871264 -0.867678 -0.848363 -0.822564 -0.760996 -0.728700 -0.719849 -0.697993 -0.675776 -0.675027 -0.659581 -0.629585 -0.619114 -0.598393 -0.579816 -0.565038 -0.541728 -0.538783 -0.530226 -0.520382 -0.504211 -0.495022 -0.482410 -0.480028 -0.456653 -0.450260 -0.433574 -0.431974 -0.426784 -0.421584 -0.420774 -0.410795 -0.398603 -0.393584 -0.388473 -0.386264 -0.381804 -0.374271 -0.372617 -0.362104 -0.357067 -0.353176 -0.348399 -0.346676 -0.339513 -0.336877 -0.321333 -0.316676 -0.309173 -0.305569 -0.292859 -0.287574 -0.266657 -0.261339 -0.251074 -0.246629 -0.233190 -0.217961 -0.214858 -0.212191 -0.201769 -0.188269 -0.164385 -0.102823 -0.064635 -0.033948 -0.029497 -0.014341 -0.001036 0.031199 0.046454 0.052206 0.060739 0.075134 0.083390 0.091388 0.096570 0.101141 0.107881 0.109715 0.110678 0.113887 0.120902 0.123994 0.131940 0.137416 0.142326 0.143226 0.148962 0.150320 0.162009 0.163868 0.165122 0.165859 0.169698 0.177032 0.181609 0.185355 0.192376 0.194704 0.203504 0.206166 0.216510 0.223170 0.226566 0.234731 0.237063 0.240139 0.242671 0.247261 0.256527 0.262496 0.265857 0.267204 0.271961 0.273908 0.277970 0.283424 0.296444 0.298124 0.303443 0.307502 0.309860 0.315895 0.318369 0.322721 0.327899 0.331584 0.339103 0.341797 0.349972 0.352436 0.360551 0.366464 0.369097 0.372034 0.374225 0.378506 0.380446 0.381853 0.387426 0.401098 0.406975 0.408623 0.421110 0.421496 0.423401 0.428266 0.435569 0.443607 0.447411 0.450398 0.451995 0.457271 0.467124 0.476974 0.478255 0.492952 0.494332 0.504050 0.512395 0.521539 0.536656 0.540355 0.542465 0.543729 0.561698 0.585664 0.589220 0.594903 0.602464 0.609287 0.621436 0.630328 0.637091 0.642892 0.659489 0.663566 0.678243 0.695295 0.699387 0.702575 0.721529 0.727064 0.728869 0.755710 0.757974 0.767918 0.774129 0.782045 0.817436 0.829863 0.834025 0.849316 0.857014 0.864039 0.871095 0.882122 0.901300 0.920011 0.925668 0.930290 0.944407 0.957485 0.964309 0.980210 0.981672 0.991692 0.997614 1.012641 1.016374 1.038364 1.047968 1.065927 1.070650 1.076517 1.078874 1.082624 1.084581 1.099146 1.106229 1.110333 1.117331 1.128693 1.156801 1.167115 1.192049 1.223146 1.234614 1.283099 1.297971 1.308440 1.326593 1.345411 1.379866 1.399803 1.448932 1.501360 1.508392 1.527778 1.571427 1.582288 1.668288 1.722094 22.298414 22.315544 22.385874 22.422806 22.494092 22.523272 22.545140 22.566613 22.569694 22.583285 22.610708 22.619206 22.638828 22.645418 22.652782 22.694529 22.723931 22.782578 31.469572 31.484508 31.539007 31.558635 31.560221 31.589494 41.515812 41.538781 29.116410 29.116930 22.044038 22.046178 22.045372 22.047244 22.045235 22.044618 15.959149 15.957080 15.955642 15.954314 15.955026 15.952195 15.959989 15.956741 15.953877 15.957426 15.957659 15.953458 15.955941 15.955933 15.954995 15.956608 15.954845 15.956152 2.411015 2.733733 1.839929 1.948502 1.819736 1.901739 2.035664 2.060534 1.518241 1.767070 1.701425 1.563045 1.593108 1.626882 1.639934 1.702212 1.632307 1.660931 1.716414 1.660477 1.524500 1.519252 1.606909 1.488345 1.539221 1.541980 1.662443 1.129403 1.525742 1.602174 1.160979 1.491472 1.231300 1.441173 1.484301 1.126078 1.210522 1.490658 1.241665 1.740883 1.651156 1.486457 1.167947 1.298745 1.726376 1.453744 1.264315 1.375084 1.240379 1.333715 1.017446 1.251484 1.409809 1.977356 1.420940 1.548299 1.458501 1.843538 1.336730 2.248348 2.222112 1.193550 1.635031 2.146595 1.644087 1.983519 1.562145 1.821083 1.639398 1.984007 1.397294 1.537415 2.148257 2.066517 1.367174 1.862768 1.815822 1.520795 1.152741 1.379927 1.357263 1.203722 1.559583 1.148275 1.346941 1.963192 1.462903 1.472554 1.280077 1.673006 1.705126 1.362819 1.315354 1.518640 1.461575 1.355296 1.079580 1.166728 1.718519 1.754052 1.486991 1.695801 1.215539 1.311763 1.975316 1.275263 1.642872 1.822608 1.702175 1.549373 1.496080 1.491085 1.200593 1.275321 1.520187 1.362423 1.401618 1.453692 1.436187 1.663714 1.415803 1.599803 1.421661 1.826049 1.740251 1.918597 1.635220 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0.19410 0.47969 0.17311 0.49050 0.17404 0.51311 0.25676 0.51325 0.25749 0.50733 0.27943 0.50902 0.26364 0.50897 0.26340 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 O O N N N N N N 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 -0.328775 -0.193013 -0.165747 -0.054542 0.064578 0.064805 -0.656395 -0.447762 -0.548973 0.164265 0.450054 -0.055696 -0.666025 -0.167705 0.374216 -0.404439 -0.384105 -0.349679 -0.513658 0.202693 -0.222390 -0.240381 -0.267564 0.258643 -0.213574 -0.674776 0.255504 0.253305 0.236776 0.227221 0.243582 0.278102 0.236469 0.227856 0.227525 0.219284 0.221135 0.226621 0.312308 0.347206 0.335457 0.230131 0.229266 0.213233 0.227336 0.227625 0.00000 3.84755416e-01 2.95484327e+00 -3.32917081e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9780 7.5105 -0.8462 7.6210 -121.5488 -137.6704 -147.0121 11.1579 6.5457 -2.6889 13.8616 -2.2600 -11.6017 11.1579 6.5457 -2.6889 294.4666 120.1748 47.9383 23.3286 -17.2644 -43.5346 -26.8044 -13.8601 21.0928 6.3041 -16943.6992 -2195.7540 -746.5236 -964.8387 634.2846 -635.7370 158.3612 435.4035 162.6199 -3323.0030 -3182.4220 -578.0432 38.0961 107.1157 -254.3116 0 -1175.3705318 7.702E-9 7.439E-6 10.3057937,-1.6802321,-8.6255616,8.2955951,4.866594,-1.9991059 C01 [X(C18H20N6O2)] 0.3847554 2.9548433 -0.3329171 @ 0.000004231 0.000000380 0.000021428 0.000007177 0.000003970 0.000003725 -0.000034175 -0.000004065 -0.000002639 -0.000004088 0.000001166 0.000002411 -0.000014049 -0.000009918 0.000000303 -0.000020043 -0.000012909 0.000004195 0.000007842 0.000002055 0.000002499 0.000004085 -0.000005911 0.000005686 0.000006941 0.000001276 -0.000003153 0.000003257 0.000000756 -0.000004790 0.000015808 -0.000006816 0.000005067 0.000000261 -0.000003412 0.000001441 0.000011756 -0.000001949 0.000005526 0.000024044 0.000006406 -0.000004750 -0.000011361 0.000005697 0.000002022 0.000006758 0.000000329 0.000003564 -0.000002225 -0.000004861 0.000008964 0.000005092 0.000004985 -0.000001533 0.000008445 -0.000017335 0.000003492 0.000005495 0.000033993 -0.000010342 -0.000001519 0.000002595 -0.000005482 -0.000007559 -0.000002026 -0.000008387 0.000001938 0.000004666 0.000002608 -0.000013839 -0.000003796 -0.000018362 0.000000964 -0.000006375 -0.000016889 -0.000001167 0.000000809 -0.000004633 0.000004838 0.000001926 -0.000006230 -0.000005995 0.000003758 -0.000000602 0.000001789 0.000004522 -0.000001960 0.000002301 0.000002141 0.000000854 -0.000000414 0.000001193 0.000001425 -0.000003354 0.000000321 0.000000296 0.000000016 0.000007517 -0.000000499 -0.000004035 -0.000003426 0.000001916 -0.000000955 -0.000000907 -0.000000137 0.000001215 0.000002645 -0.000000517 -0.000000628 0.000001324 0.000000705 0.000002985 0.000001022 0.000000529 -0.000000462 -0.000003071 -0.000000891 0.000000636 -0.000002240 -0.000000360 0.000001099 -0.000000338 0.000000619 0.000003864 0.000000895 0.000004577 -0.000005982 -0.000001510 0.000004459 -0.000001206 -0.000001305 0.000003315 -0.000000077 -0.000003622 0.000000889 0.000000294 -0.000000556 -0.000000357 332.23159999999973 AuxInfo=1/0/N:26,13,25,23,21,22,17,18,19,16,9,10,11,15,20,12,14,24,7,5,4,6,8,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,22.2,25.1/rA:46OO1NN2N2N2NNCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s3;s4;s3;s5s6s12;s7s12;s5s10;s11;s11;s15;s6s8s19;s17;s18;s21s22;s1s2s8;s1;s25;s9;s9;s13;s13;s13;s16;s17;s18;s19;s21;s22;s23;s7;s7;s8;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000268567 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H20N6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.23159999999973 0 1 AuxInfo=1/0/N:26,13,25,23,21,22,17,18,19,16,9,10,11,15,20,12,14,24,7,5,4,6,8,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,22.2,25.1/rA:46OO1NN2N2N2NNCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s3;s4;s3;s5s6s12;s7s12;s5s10;s11;s11;s15;s6s8s19;s17;s18;s21s22;s1s2s8;s1;s25;s9;s9;s13;s13;s13;s16;s17;s18;s19;s21;s22;s23;s7;s7;s8;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10993.inp" -scrdir="/scratch/" chk=000268567-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 000268567 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 16 16 14 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 2 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 (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| 0.000110 0.000038 0.085115 0.025507 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.855509e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2106.4459621041 300 704 300 93 93 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 46 46 46 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 0 332.23159999999973 AuxInfo=1/0/N:26,13,25,23,21,22,17,18,19,16,9,10,11,15,20,12,14,24,7,5,4,6,8,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,22.2,25.1/rA:46OO1NN2N2N2NNCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s3;s4;s3;s5s6s12;s7s12;s5s10;s11;s11;s15;s6s8s19;s17;s18;s21s22;s1s2s8;s1;s25;s9;s9;s13;s13;s13;s16;s17;s18;s19;s21;s22;s23;s7;s7;s8;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358179 0.000000 10.719287 9.090304 0.000000 7.767201 6.698468 3.687482 0.000000 6.582289 4.809647 4.310883 2.867599 0.000000 4.306492 2.958122 6.425634 3.740652 2.365338 0.000000 7.042583 6.847001 6.296796 2.741076 4.860984 4.274233 0.000000 2.243873 2.399792 8.671439 5.552629 4.742585 2.377422 4.879444 0.000000 9.936631 8.518046 1.466245 2.463604 3.850633 5.678613 4.999800 7.796713 0.000000 8.415989 7.006824 2.517118 1.353700 2.457136 4.152498 4.094627 6.293177 1.526309 0.000000 11.456959 9.666796 1.408361 4.764722 4.891718 7.169926 7.443797 9.495733 2.514323 3.486612 0.000000 6.393020 5.421781 4.804304 1.376266 2.444871 2.481929 2.416358 4.176388 3.723874 2.330173 5.798996 0.000000 11.079291 9.497521 1.468839 4.271918 4.931247 6.898906 6.655190 9.058263 2.504720 3.315734 2.497367 5.317557 0.000000 5.660100 4.278652 5.089203 2.476106 1.391011 1.375636 3.729828 3.614680 4.303047 2.776880 5.883013 1.443918 5.626134 0.000000 5.928560 5.516527 6.077526 2.430821 3.762047 2.902457 1.373838 3.702083 4.893439 3.657560 7.142184 1.453112 6.490661 2.493608 0.000000 7.868518 6.157028 2.983448 2.420910 1.349225 3.581774 4.963998 5.925279 2.596231 1.437880 3.590401 2.707063 3.753959 2.336081 4.159793 0.000000 12.577634 10.692569 2.465687 6.070799 6.008765 8.330823 8.737261 10.678800 3.807924 4.793066 1.429585 7.083294 2.886342 7.087635 8.435142 4.771603 0.000000 11.294331 9.484332 2.478574 4.930887 4.845601 7.081552 7.567686 9.387854 2.955368 3.692466 1.431190 5.859762 3.816440 5.853630 7.200485 3.652704 2.449129 0.000000 4.587053 4.502811 7.227307 3.688817 4.180634 2.474899 2.468763 2.411517 6.131187 4.768550 8.228508 2.438399 7.615360 2.789631 1.404221 4.941435 9.499201 8.222141 0.000000 3.632961 3.105540 7.314126 4.142870 3.578739 1.348328 3.748383 1.410742 6.398883 4.905561 8.178405 2.766638 7.732712 2.314019 2.449795 4.650098 9.391392 8.109484 1.437534 0.000000 13.435717 11.449768 3.754806 7.211312 6.888232 9.247422 9.907668 11.619013 4.972034 5.901526 2.468133 8.170068 4.294073 8.059227 9.553307 5.724420 1.409817 2.817454 10.570464 10.372597 0.000000 12.257161 10.345338 3.762995 6.290101 5.913938 8.153428 8.901486 10.458457 4.357748 5.056921 2.469019 7.145735 4.962559 7.011052 8.492981 4.842699 2.818004 1.409258 9.450851 9.240857 2.430597 0.000000 13.305224 11.307131 4.279422 7.324991 6.867214 9.187588 10.000045 11.537568 5.213141 6.031475 2.871100 8.217498 5.174600 8.045792 9.598850 5.775149 2.458718 2.458432 10.568593 10.324391 1.413505 1.414095 0.000000 1.421354 1.242699 9.361094 6.563399 5.179337 2.957616 6.220625 1.401150 8.630989 7.105105 10.064617 5.208173 9.749819 4.330238 4.977534 6.481417 11.171963 9.909296 3.769093 2.543474 12.018579 10.869253 11.897540 0.000000 1.488912 2.765816 11.738199 9.013500 7.495876 5.383071 8.486810 3.624667 11.061316 9.535388 12.382069 7.654802 12.094337 6.758669 7.325444 8.828837 13.435175 12.183943 6.020390 4.946641 14.211746 13.050297 14.048986 2.450988 0.000000 2.419920 4.258904 13.090545 10.186698 8.894913 6.686233 9.334574 4.649785 12.343607 10.820244 13.785587 8.812099 13.426610 8.053097 8.293405 10.209582 14.868762 13.588001 6.919419 6.049399 15.674776 14.480529 15.509747 3.733832 1.525612 0.000000 10.340941 8.941929 2.110666 2.959550 4.337605 6.127998 5.330156 8.210174 1.106289 2.164533 2.618162 4.187465 3.386529 4.779986 5.291451 3.125719 3.979293 2.577060 6.529983 6.824735 4.928972 3.892544 4.913602 9.048579 11.465822 12.736608 0.000000 10.254106 9.025430 2.117722 2.539689 4.563644 6.111229 4.658760 8.056246 1.107000 2.134967 3.322030 3.896799 2.628884 4.759533 4.829354 3.430988 4.448530 3.922752 6.163175 6.647906 5.692243 5.292603 6.061652 9.011681 11.459081 12.672621 1.763568 0.000000 10.425745 8.998208 2.106645 3.701788 4.655568 6.354448 5.849253 8.379156 2.543932 3.027733 3.392477 4.683144 1.102464 5.119812 5.731479 3.629101 3.964659 4.567328 6.850633 7.062210 5.368358 5.824557 6.176859 9.146412 11.497204 12.775184 3.591101 2.383957 0.000000 12.111837 10.583377 2.155061 5.071165 6.011370 7.942359 7.299959 10.057871 3.138177 4.213646 2.923968 6.215447 1.111132 6.651717 7.301039 4.802864 2.989081 4.292003 8.493087 8.715988 4.345131 5.317851 5.359473 10.799704 13.157016 14.468918 3.852694 3.008814 1.793086 0.000000 11.124763 9.405480 2.132335 4.923199 4.986327 7.023228 7.356537 9.222154 3.343329 3.879499 2.751783 5.788621 1.105884 5.844906 7.027729 3.927738 2.779645 4.085521 8.026579 7.966294 4.094182 5.067249 5.090872 9.775576 12.036443 13.410528 4.208560 3.647446 1.781121 1.795458 0.000000 8.647474 6.759551 2.688564 3.404072 2.083671 4.446361 6.030760 6.821881 2.817220 2.197766 2.929804 3.801931 3.518202 3.320340 5.254713 1.094997 3.967176 2.995858 6.007805 5.613975 4.805938 4.052883 4.862641 7.235669 9.496180 10.927649 3.274332 3.799373 3.694218 4.555712 3.485274 0.000000 12.896592 11.048540 2.712422 6.358306 6.417239 8.678702 8.943232 10.989668 4.151069 5.149939 2.194888 7.384351 2.535081 7.440532 8.691756 5.202611 1.093810 3.449612 9.769386 9.702425 2.162754 3.911494 3.438719 11.504398 13.767082 15.187750 4.532659 4.591863 3.624218 2.408244 2.274343 4.469946 0.000000 10.534849 8.825812 2.739377 4.245023 4.283741 6.369779 6.780081 8.606739 2.647520 3.130821 2.201147 5.111811 4.193079 5.156321 6.401841 3.170996 3.452454 1.095030 7.404573 7.330915 3.911586 2.159222 3.436883 9.178308 11.467691 12.835936 2.062995 3.657324 4.725610 4.780497 4.594735 2.774870 4.374049 0.000000 4.507847 4.969390 8.207270 4.598822 5.274591 3.443583 2.764249 2.621903 7.062008 5.765233 9.245427 3.448755 8.552952 3.883782 2.177371 6.022943 10.524095 9.241797 1.095884 2.203594 11.614948 10.478302 11.613905 4.016767 5.993666 6.670772 7.433140 6.993259 7.736739 9.383463 9.001258 7.095423 10.772126 8.401972 0.000000 14.328397 12.300928 4.628422 8.184185 7.810310 10.172559 10.873948 12.546743 5.930337 6.877154 3.453171 9.141148 4.913438 9.005624 10.525398 6.675334 2.164917 3.913853 11.536102 11.316092 1.096452 3.428720 2.178586 12.908683 15.066059 16.541774 5.951066 6.574831 6.007545 4.821750 4.580870 5.730383 2.470476 5.007980 12.582849 0.000000 12.287297 10.396531 4.639555 6.687883 6.213777 8.326709 9.187138 10.558308 4.993158 5.542934 3.453734 7.447558 5.931541 7.264767 8.748404 5.276506 3.914144 2.163782 9.640307 9.394851 3.428810 1.096255 2.179636 10.928480 13.044068 14.456968 4.370545 5.950241 6.722472 6.328885 6.072197 4.565496 5.007709 2.463585 10.647308 4.342350 0.000000 14.099656 12.053648 5.374109 8.354433 7.768380 10.066029 11.015566 12.402298 6.282572 7.067741 3.965792 9.208066 6.240882 8.975152 10.590351 6.744554 3.451422 3.450889 11.523884 11.227750 2.185966 2.186123 1.094693 12.697361 14.781399 16.251964 5.922776 7.133695 7.256231 6.384303 6.103252 5.807125 4.340257 4.337026 12.571934 2.520044 2.521013 0.000000 7.114357 7.248192 7.270419 3.753927 5.791032 4.926470 1.015376 5.082978 5.964083 5.107618 8.430823 3.361916 7.581187 4.582856 2.100253 5.966002 9.719206 8.548840 2.745690 4.161487 10.897360 9.875701 10.986806 6.474470 8.593352 9.291559 6.259675 5.549754 6.737352 8.177161 8.296910 7.038440 9.903921 7.744575 2.623628 11.860845 10.136069 11.998917 0.000000 7.937764 7.541682 5.589986 2.303254 4.882308 4.785765 1.021362 5.732262 4.257924 3.604495 6.757169 2.533569 5.960367 3.970162 2.049192 4.703429 8.036728 6.936641 3.353087 4.497788 9.223357 8.289157 9.353708 7.025856 9.356358 10.267671 4.563687 3.793774 5.194212 6.516372 6.757915 5.707021 8.227792 6.196237 3.768721 10.179595 8.625003 10.381909 1.770751 0.000000 2.226487 3.221384 9.371054 6.057848 5.620955 3.280129 4.907347 1.022032 8.410925 6.945107 10.259558 4.703850 9.730316 4.396602 3.927482 6.732231 11.472807 10.165074 2.527216 2.083996 12.452493 11.272299 12.379863 2.037062 3.714948 4.427933 8.807134 8.568056 8.989552 10.688224 9.959869 7.680337 11.763240 9.350549 2.285336 13.392712 11.365626 13.262382 4.902536 5.851639 0.000000 2.117542 2.694308 11.699265 9.098138 7.398271 5.427681 8.774772 3.951436 11.039901 9.526431 12.231291 7.768928 12.166274 6.779104 7.565864 8.735474 13.286224 11.919598 6.325501 5.162433 13.971157 12.694827 13.710533 2.693256 1.105228 2.199154 11.364485 11.526569 11.653114 13.246967 12.095544 9.337553 13.694053 11.189967 6.405047 14.834907 12.609520 14.384959 8.950821 9.600379 4.190961 0.000000 2.117493 2.713302 11.625630 9.114334 7.424308 5.447748 8.775728 3.956293 11.066133 9.548486 12.270078 7.783439 11.878985 6.799568 7.571062 8.760990 13.240381 12.163299 6.326982 5.171712 14.022588 13.024507 13.938762 2.703492 1.105328 2.198915 11.553765 11.476115 11.285647 12.947531 11.732098 9.364032 13.511785 11.526896 6.398443 14.823979 13.085704 14.672412 8.947048 9.605024 4.188345 1.788811 0.000000 3.391506 4.894565 13.901574 11.126263 9.658325 7.537672 10.391181 5.634792 13.215604 11.689549 14.541322 9.757886 14.235568 8.912943 9.314876 10.992973 15.582780 14.323622 7.956980 7.012762 16.338321 15.157384 16.154272 4.587640 2.164938 1.105227 13.608924 13.590989 13.617782 15.294525 14.159858 11.647896 15.908914 13.598347 7.752882 17.180015 15.112380 16.856765 10.375950 11.309805 5.493040 2.545782 2.546239 0.000000 2.677161 4.691339 13.236093 10.263487 9.151876 6.894772 9.238965 4.752855 12.482127 10.968486 14.022778 8.892734 13.469593 8.234419 8.272671 10.439169 15.095833 13.925345 6.887260 6.145861 15.977132 14.889991 15.898480 4.023934 2.179639 1.103607 12.941530 12.727580 12.749103 14.484867 13.465785 11.201149 15.345218 13.191359 6.539239 16.831071 14.934755 16.687609 9.126115 10.194666 4.395346 3.114183 2.547824 1.790522 0.000000 2.676044 4.679931 13.300069 10.247972 9.130014 6.878003 9.236605 4.747570 12.457885 10.948314 13.988088 8.878887 13.723123 8.216580 8.266566 10.416967 15.135470 13.712029 6.884498 6.136865 15.931406 14.601532 15.697990 4.016177 2.179286 1.103584 12.771643 12.772086 13.075023 14.752614 13.783288 11.178349 15.505502 12.896851 6.544135 16.840208 14.518242 16.434662 9.128258 10.188885 4.396318 2.548423 3.113786 1.790558 1.791114 0.000000 C18H20N6O2 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 0 332.23159999999973 AuxInfo=1/0/N:26,13,25,23,21,22,17,18,19,16,9,10,11,15,20,12,14,24,7,5,4,6,8,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,22.2,25.1/rA:46OO1NN2N2N2NNCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3;s4s9;s3;s4;s3;s5s6s12;s7s12;s5s10;s11;s11;s15;s6s8s19;s17;s18;s21s22;s1s2s8;s1;s25;s9;s9;s13;s13;s13;s16;s17;s18;s19;s21;s22;s23;s7;s7;s8;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4551877 0.0672703 0.0612730 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= 19306 NPrTT= 99396 LenC2= 14194 LenP2D= 43656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.28D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 276 276 276 276 276 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1174.93489557598 -1175.06585128909 -0.130955713113 -1175.14443075249 -0.078579463401 -1174.52646647119 0.617964281299 -1175.32399144936 -0.797524978171 -1175.36566980957 -0.041678360210 -1175.36996131242 -0.004291502852 -1175.37029658103 -0.000335268612 -1175.37032486174 -0.000028280707 -1175.37033364900 -0.000008787256 -1175.37046634170 -0.000132692705 -1175.37047202294 -0.000005681236 -1175.37046770475 0.000004318188 -1175.37047255576 -0.000004851005 -1175.37047272670 -0.000000170940 -1175.37047272805 -0.000000001354 -1175.37047272819 -0.000000000136 -1175.37047272821 -0.000000000025 -1175.37047273 18 1.169805073627e+03 -6.952272133600e+03 2.500650625141e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 939524096 MDV= 939338299 LenX= 939338299 LenY= 939247858 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523332 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= 600000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 1.04D+03 1.66D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 3.18D+02 3.61D+00. 138 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 1.26D+00 1.07D-01. 138 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 9.08D-04 2.41D-03. 104 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 1.51D-07 4.10D-05. 17 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 1.85D-11 3.44D-07. 3 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 3.90D-15 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 676 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 284.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 442.770 -30.266 251.230 5.973 3.036 160.559 703.338 -72.601 533.096 24.316 -4.409 293.826 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5658.300S Thu Mar 1 11:12:30 2018 -18.79585 -18.74761 -14.04877 -14.03019 -14.02529 -14.02356 -14.01010 -13.98757 -10.04666 -9.99588 -9.98095 -9.97508 -9.95844 -9.95691 -9.95235 -9.94744 -9.94580 -9.94427 -9.93051 -9.92282 -9.89835 -9.89825 -9.89555 -9.89429 -9.89416 -9.88894 -1.00484 -0.92554 -0.91991 -0.89286 -0.87126 -0.86768 -0.84836 -0.82257 -0.76099 -0.72870 -0.71985 -0.69799 -0.67577 -0.67503 -0.65958 -0.62959 -0.61911 -0.59839 -0.57982 -0.56504 -0.54172 -0.53878 -0.53022 -0.52038 -0.50421 -0.49502 -0.48241 -0.48002 -0.45665 -0.45026 -0.43357 -0.43197 -0.42678 -0.42158 -0.42077 -0.41079 -0.39860 -0.39358 -0.38847 -0.38626 -0.38180 -0.37427 -0.37262 -0.36210 -0.35706 -0.35317 -0.34840 -0.34667 -0.33951 -0.33687 -0.32133 -0.31667 -0.30917 -0.30557 -0.29286 -0.28757 -0.26666 -0.26134 -0.25108 -0.24663 -0.23318 -0.21796 -0.21486 -0.21219 -0.20177 -0.18827 -0.16438 -0.10282 -0.06463 -0.03394 -0.02950 -0.01434 -0.00103 0.03120 0.04646 0.05221 0.06074 0.07515 0.08339 0.09139 0.09657 0.10115 0.10788 0.10972 0.11070 0.11389 0.12092 0.12400 0.13195 0.13742 0.14233 0.14323 0.14897 0.15033 0.16201 0.16387 0.16513 0.16586 0.16969 0.17706 0.18161 0.18537 0.19238 0.19471 0.20354 0.20618 0.21651 0.22317 0.22659 0.23476 0.23711 0.24017 0.24276 0.24729 0.25656 0.26255 0.26588 0.26721 0.27197 0.27392 0.27798 0.28345 0.29646 0.29813 0.30347 0.30753 0.30991 0.31590 0.31840 0.32273 0.32790 0.33160 0.33913 0.34181 0.34999 0.35244 0.36056 0.36651 0.36910 0.37206 0.37426 0.37850 0.38047 0.38187 0.38745 0.40111 0.40700 0.40861 0.42116 0.42152 0.42343 0.42830 0.43560 0.44363 0.44742 0.45038 0.45200 0.45727 0.46713 0.47697 0.47825 0.49294 0.49434 0.50405 0.51237 0.52155 0.53666 0.54035 0.54246 0.54374 0.56170 0.58568 0.58922 0.59491 0.60247 0.60931 0.62143 0.63032 0.63710 0.64286 0.65947 0.66362 0.67825 0.69533 0.69937 0.70259 0.72154 0.72707 0.72890 0.75574 0.75797 0.76793 0.77417 0.78206 0.81746 0.82987 0.83406 0.84933 0.85702 0.86404 0.87110 0.88216 0.90133 0.92002 0.92568 0.93031 0.94441 0.95750 0.96431 0.98023 0.98170 0.99171 0.99762 1.01266 1.01637 1.03840 1.04799 1.06593 1.07066 1.07655 1.07890 1.08262 1.08459 1.09920 1.10625 1.11036 1.11739 1.12871 1.15687 1.16714 1.19207 1.22316 1.23463 1.28310 1.29799 1.30846 1.32661 1.34540 1.37988 1.39983 1.44894 1.50135 1.50840 1.52781 1.57141 1.58221 1.66829 1.72210 22.29842 22.31555 22.38589 22.42281 22.49410 22.52328 22.54514 22.56662 22.56970 22.58329 22.61071 22.61921 22.63883 22.64542 22.65279 22.69454 22.72394 22.78259 31.46957 31.48451 31.53901 31.55864 31.56022 31.58949 41.51582 41.53879 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 O O N N N N N N 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 -0.328772 -0.193026 -0.165647 -0.054773 0.064459 0.064575 -0.656485 -0.447799 -0.549065 0.164606 0.449929 -0.055748 -0.665967 -0.167446 0.374281 -0.404563 -0.383961 -0.349699 -0.513810 0.202966 -0.222456 -0.240392 -0.267525 0.258736 -0.213593 -0.674801 0.255505 0.253306 0.236773 0.227186 0.243559 0.278172 0.236432 0.227856 0.227565 0.219291 0.221147 0.226591 0.312314 0.347232 0.335445 0.230116 0.229276 0.213239 0.227340 0.227631 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 O O N N N N N N C C C C C C C C C C C C C C C C C C -0.328772 -0.193026 -0.165647 -0.054773 0.064459 0.064575 0.003060 -0.112354 -0.040254 0.164606 0.449929 -0.055748 0.041551 -0.167446 0.374281 -0.126391 -0.147529 -0.121843 -0.286245 0.202966 -0.003165 -0.019245 -0.040934 0.258736 0.245799 -0.006591 0.00000 -6.68745816e-01 2.92023753e+00 -1.26816884e-01 4.42769648e+02 -3.02663423e+01 2.51229629e+02 5.97282639e+00 3.03606388e+00 1.60559074e+02 -11.4763 -3.6371 -1.5631 -0.0007 -0.0004 -0.0001 3.1531 13.6150 19.5827 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -0.8254 13.5271 19.5397 19.6252 42.1676 53.0349 55.3637 75.6998 97.4810 129.0783 136.6333 143.2249 161.1981 161.9882 174.5253 203.7891 218.1095 249.3330 253.2689 259.2950 290.4785 311.2129 327.2247 358.2139 374.8287 393.9649 412.2687 418.5084 460.5092 471.5849 483.6584 512.4467 516.8243 544.0945 548.7619 557.7285 593.4379 614.1193 623.7396 637.4977 657.7046 664.8924 687.6456 692.5604 707.4326 710.6111 717.2303 747.2284 754.5250 800.6421 807.2161 810.5905 813.4141 832.6429 868.8469 869.2498 907.1683 925.5346 943.2533 954.9184 956.1041 975.1133 976.6734 993.9922 1009.6425 1031.1390 1041.5604 1053.5318 1091.0431 1091.4458 1107.6488 1111.5156 1112.9274 1133.7896 1140.3022 1172.5055 1198.4105 1201.5060 1208.5709 1242.9507 1250.4785 1250.5009 1267.0624 1279.2402 1321.2535 1333.6539 1341.3783 1356.6950 1371.8931 1381.7945 1383.7486 1394.1930 1400.0181 1441.0525 1449.2194 1452.3908 1455.3396 1464.0887 1468.0513 1476.7647 1477.2318 1489.4843 1492.4605 1503.2942 1506.8959 1521.8220 1548.8254 1578.1398 1592.4665 1620.3266 1630.0735 1704.9183 2936.1103 2983.8502 2994.6246 3006.8052 3025.9924 3035.1081 3064.2539 3090.9681 3091.8193 3104.9333 3122.6406 3128.5970 3129.0804 3144.3287 3147.7316 3158.2722 3169.6442 3512.7471 3551.1135 3684.0327 4.9891 4.5639 5.0631 4.1689 4.1148 3.1058 4.5644 3.6181 3.2447 3.6394 4.2204 4.8471 2.9821 1.5855 4.0996 5.2916 4.2974 4.3339 1.2350 3.7496 3.6649 6.8309 4.5319 4.4615 3.8077 2.5496 2.0178 2.8179 1.9653 4.1057 3.9579 2.9041 5.5687 5.5363 5.7321 4.6947 5.0302 5.9709 1.4006 1.1906 8.1289 6.1122 3.6805 1.8069 4.3836 4.8330 5.9377 4.8974 1.8752 1.0963 3.6558 1.9426 2.1587 2.4882 1.7452 3.0846 1.5546 5.0667 2.4296 4.6684 1.4165 2.3144 1.8790 3.3757 2.5392 2.0702 2.6668 2.6663 3.6399 1.6922 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