Gaussian 09 GINC-KIMIK2071 CBGUSER 000273306 EM64L-G09RevD.01 13-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 370.20849999999973 0 1 AuxInfo=1/0/N:28,22,23,16,17,26,27,20,21,13,14,12,11,24,18,15,19,25,8,9,10,3,4,5,6,7,1,2/E:(2,3)(4,5)(6,7)(8,9)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1,25.1,26.1/rA:45OOO1O1O1O1O1NNNC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s7;;s1s11;s9;s8;s3s8s13;s11;s11;s2;s2s4s14;s18;s18;s16;s17;s10;s1s5s9;s20s24;s21s24;s22s23;s12;s12;s13;s13;s14;s14;s8;s16;s17;s9;s20;s21;s22;s23;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20663.inp" -scrdir="/scratch/" chk=000273306.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 000273306 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 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 6 7 8 8 8 9 9 9 10 11 11 11 12 12 13 13 13 14 14 14 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 24 26 27 28 12 25 18 19 15 19 25 10 10 14 15 35 13 25 38 24 12 16 17 29 30 15 31 32 19 33 34 22 36 23 37 20 21 26 39 27 40 28 41 28 42 26 27 43 44 45 1.4776 1.3779 1.39 1.3975 1.2158 1.1987 1.2196 1.2224 1.2209 1.4643 1.3988 1.0309 1.4702 1.3893 1.0182 1.4706 1.4988 1.4027 1.4027 1.1072 1.1062 1.538 1.1186 1.1195 1.5202 1.1299 1.1202 1.3975 1.0891 1.3975 1.09 1.4002 1.4086 1.3929 1.0955 1.3878 1.0935 1.3992 1.0898 1.3989 1.0897 1.4059 1.4093 1.0971 1.0993 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 18 14 14 15 13 13 25 6 6 7 12 12 16 1 1 1 11 11 29 9 9 9 15 15 31 8 8 8 19 19 33 3 3 8 11 11 22 11 11 23 2 2 20 2 2 4 18 18 26 18 18 27 16 16 28 17 17 28 10 10 26 1 1 5 20 20 24 21 21 24 22 22 23 1 2 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 26 26 26 27 27 27 28 28 28 25 19 15 35 35 25 38 38 7 24 24 16 17 17 11 29 30 29 30 30 15 31 32 31 32 32 19 33 34 33 34 34 8 13 13 22 36 36 23 37 37 20 21 21 4 14 14 26 39 39 27 40 40 28 41 41 28 42 42 26 27 27 5 9 9 24 43 43 24 44 44 23 45 45 115.6597 124.3556 119.3295 116.6101 121.1722 119.5752 118.2278 120.8478 124.4452 117.7401 117.8143 119.9564 120.0215 120.0148 105.0059 109.279 105.1075 114.1633 112.7936 109.928 112.3714 109.0049 110.3345 108.2457 110.1143 106.5719 115.5418 109.6724 109.6556 107.0202 108.065 106.4813 122.1504 122.6783 115.0225 119.7905 120.4167 119.7927 119.9125 119.7057 120.3797 125.3209 112.0461 122.6294 123.21 109.4969 127.2888 118.3899 121.2472 120.3628 118.4797 120.5641 120.9548 120.2092 119.9329 119.8573 120.098 119.9869 119.9151 119.5762 119.2773 121.146 124.3843 108.929 126.6853 119.7371 120.5693 119.6936 119.617 120.6812 119.7008 119.9722 119.9771 120.0458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 12 12 19 19 18 18 15 15 15 35 35 35 14 14 35 35 25 25 25 38 38 38 13 13 38 38 6 6 7 7 16 16 16 17 17 17 12 12 17 17 12 12 16 16 9 9 31 31 32 32 8 8 33 33 34 34 11 11 36 36 11 11 37 37 2 2 21 21 2 2 20 20 18 18 39 39 18 18 40 40 16 16 41 41 17 17 42 42 10 10 27 27 10 10 26 26 1 1 1 1 1 2 2 2 2 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 12 12 25 25 18 18 19 19 14 14 14 14 14 14 15 15 15 15 13 13 13 13 13 13 25 25 25 25 24 24 24 24 12 12 12 12 12 12 16 16 16 16 17 17 17 17 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 26 26 26 26 27 27 27 27 11 29 30 5 9 20 21 4 14 19 33 34 19 33 34 3 13 3 13 15 31 32 15 31 32 1 5 1 5 26 27 26 27 1 29 30 1 29 30 22 36 22 36 23 37 23 37 3 8 3 8 3 8 2 4 2 4 2 4 28 41 28 41 28 42 28 42 26 39 26 39 27 40 27 40 24 43 24 43 24 44 24 44 23 45 23 45 22 45 22 45 20 43 20 43 21 44 21 44 150.7617 27.892 -90.0413 -9.0491 170.5516 3.5897 -177.0837 4.0949 -176.6139 91.6306 -29.3912 -145.9825 -69.372 169.6062 53.0149 10.3018 -174.0225 170.4153 -13.909 -79.1397 160.87 44.1678 87.7172 -32.2732 -148.9753 176.8609 -3.55 10.3556 -170.0554 -179.143 0.5863 0.6251 -179.6456 -131.1801 -11.5159 114.9077 49.804 169.4681 -64.1082 -178.7985 1.1363 0.2175 -179.8476 179.2549 -1.2648 0.2395 179.7198 -110.8586 73.4911 9.5712 -166.079 125.7108 -49.9395 -1.088 178.1666 121.3562 -59.3892 -124.3178 54.9368 -0.5489 179.748 179.5159 -0.1873 -0.3668 179.6623 -179.8435 0.1856 179.3403 -0.8025 0.0815 179.9386 -179.3136 1.1149 0.034 -179.5375 0.0258 179.9584 -179.8326 0.1 -0.2536 -179.8772 179.3162 -0.3074 0.423 -178.7762 -179.8737 0.9272 0.0369 179.2355 -179.9922 -0.7936 179.4751 -0.4581 -0.249 179.8178 -179.3589 0.2685 0.3661 179.9934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 270 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 45 45 45 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= 20503 NPrTT= 106669 LenC2= 17288 LenP2D= 53203. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 4.50D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00310 0.00389 0.00633 0.00731 0.00783 0.00984 0.01149 0.01324 0.01582 0.01630 0.01680 0.01720 0.02007 0.02068 0.02072 0.02089 0.02098 0.02110 0.02119 0.02124 0.02133 0.02143 0.02156 0.02193 0.02195 0.02265 0.02477 0.02814 0.03235 0.03362 0.04011 0.04919 0.05134 0.06153 0.06410 0.06559 0.06915 0.06969 0.07433 0.09662 0.10185 0.10388 0.11677 0.11949 0.14017 0.14574 0.15692 0.15883 0.15931 0.15961 0.15996 0.15999 0.16013 0.16026 0.16051 0.16065 0.16240 0.17838 0.21736 0.22010 0.22023 0.22118 0.22803 0.22891 0.23296 0.23643 0.23913 0.24137 0.24892 0.24922 0.25036 0.25104 0.25239 0.25280 0.25653 0.26122 0.27272 0.28657 0.29828 0.30673 0.31491 0.31614 0.31715 0.32202 0.32808 0.33025 0.33129 0.33364 0.33783 0.34020 0.34049 0.34435 0.34703 0.34814 0.34845 0.34868 0.34953 0.35399 0.36116 0.36644 0.38474 0.41350 0.41669 0.41935 0.42159 0.42244 0.44472 0.44551 0.44684 0.44912 0.45080 0.45420 0.45674 0.45791 0.45982 0.46288 0.47108 0.47416 0.48717 0.53365 0.55538 0.76350 0.83310 0.94603 0.95624 0.96950 1.04709 1.57823 RFO step: Lambda=-3.68205393D-08. 1 2 3 0.00169660 0.00000135 0.00000000 0.00000045 0.00000001 0.00000001 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 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 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 2.85817 2.63681 2.68355 2.66427 2.39484 2.35390 2.39996 2.44496 2.44212 2.74833 2.61332 1.95080 2.78297 2.59471 1.92824 2.79379 2.85559 2.68195 2.68040 2.08454 2.08094 2.92222 2.07919 2.08929 2.89504 2.09551 2.08643 2.66886 2.07145 2.67030 2.07360 2.67943 2.67428 2.66220 2.05946 2.64950 2.06519 2.67398 2.07047 2.67311 2.06971 2.66678 2.67093 2.06569 2.06380 2.07075 2.02600 2.18733 2.10551 2.10721 2.05795 2.12269 2.09486 2.06557 2.16143 2.05920 2.06251 2.10170 2.10109 2.08016 1.96031 1.87138 1.78804 1.95241 1.95294 1.93081 1.98430 1.89782 1.89712 1.87070 1.91076 1.90168 2.02056 1.86923 1.95299 1.87075 1.86402 1.88049 2.15849 2.13416 1.99047 2.09996 2.07898 2.10425 2.10449 2.08679 2.09189 2.18941 1.97027 2.12341 2.18454 1.92950 2.16890 2.06764 2.10790 2.10757 2.08874 2.07896 2.11525 2.09681 2.09318 2.09318 2.09219 2.09576 2.09521 2.08055 2.07524 2.12728 2.18052 1.93021 2.17244 2.08732 2.11169 2.08416 2.07184 2.12242 2.08877 2.09275 2.09621 2.09422 1.67498 -0.47664 -2.50987 -0.06075 3.07474 0.18480 -2.97212 0.00033 -3.11815 1.80099 -0.28396 -2.34099 -1.16771 3.03054 0.97350 0.10822 -3.04543 3.08168 -0.07198 -1.40915 2.79171 0.72371 1.74481 -0.33752 -2.40552 -3.06622 0.06930 0.06321 -3.08445 -3.08752 0.03817 0.04475 -3.11275 -1.53585 0.56965 2.74742 1.62946 -2.54822 -0.37046 -3.12124 0.01923 -0.00308 3.13739 3.12127 -0.01394 0.00310 -3.13210 -1.99249 1.16098 0.10523 -3.02449 2.16540 -0.96432 -0.38098 2.78347 1.70312 -1.41561 -2.56852 0.59594 0.00310 3.13791 -3.13736 -0.00254 -0.00312 -3.13899 3.13207 -0.00380 3.13683 -0.01777 0.01183 3.14042 -3.14044 0.02452 -0.01352 -3.13175 0.00227 3.13693 -3.12632 0.00834 0.00093 -3.12121 3.11866 -0.00348 -0.00308 3.13576 -3.13790 0.00095 0.00308 -3.13576 3.13896 0.00011 3.11026 -0.02452 -0.01494 3.13347 -3.11198 0.01055 0.01326 3.13579 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00006 0.00001 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00006 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 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0.00033 0.00032 0.00033 0.00031 0.00030 0.00008 0.00011 0.00010 0.00013 -0.00007 -0.00004 -0.00009 -0.00006 0.00013 0.00005 0.00013 0.00005 0.00012 0.00004 0.00007 0.00006 0.00005 0.00004 0.00002 0.00001 -0.00004 0.00001 -0.00007 -0.00002 0.00003 0.00003 0.00000 0.00000 -0.00017 -0.00011 -0.00004 0.00002 0.00010 0.00023 -0.00002 0.00011 0.00004 0.00000 -0.00002 -0.00006 0.00006 0.00005 -0.00007 -0.00009 -0.00002 -0.00002 -0.00008 -0.00008 0.00003 0.00003 0.00003 0.00003 -0.00001 0.00003 0.00000 0.00004 -0.00005 -0.00003 -0.00006 -0.00004 0.00000 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00004 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 -0.00005 0.00004 -0.00003 -0.00003 0.00006 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00009 -0.00005 0.00001 -0.00005 -0.00003 0.00003 -0.00007 0.00002 0.00000 0.00003 0.00002 0.00000 -0.00007 -0.00002 0.00004 0.00003 0.00005 -0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00005 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00005 0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00055 -0.00050 -0.00052 -0.00047 -0.00047 0.00032 0.00011 0.00048 0.00049 0.00020 0.00023 0.00025 0.00038 0.00041 0.00043 0.00027 0.00047 0.00009 0.00028 -0.00014 -0.00014 -0.00016 -0.00017 -0.00018 -0.00019 -0.00021 -0.00021 -0.00018 -0.00018 -0.00013 -0.00012 -0.00011 -0.00010 0.00125 0.00120 0.00119 0.00126 0.00122 0.00121 0.00007 0.00009 0.00005 0.00007 -0.00012 -0.00006 -0.00010 -0.00004 0.00027 0.00008 0.00027 0.00008 0.00030 0.00011 -0.00014 -0.00013 -0.00019 -0.00018 -0.00018 -0.00017 0.00003 0.00004 0.00001 0.00002 0.00007 0.00005 0.00001 -0.00002 -0.00028 -0.00030 -0.00005 -0.00007 0.00023 0.00032 0.00002 0.00012 0.00002 0.00000 0.00005 0.00003 0.00002 0.00003 -0.00007 -0.00007 -0.00007 -0.00006 -0.00008 -0.00006 0.00002 0.00000 0.00004 0.00003 0.00004 0.00006 0.00003 0.00005 -0.00006 -0.00007 -0.00005 -0.00006 2.85817 2.63678 2.68352 2.66428 2.39483 2.35389 2.39997 2.44494 2.44211 2.74834 2.61332 1.95077 2.78298 2.59471 1.92824 2.79375 2.85556 2.68194 2.68041 2.08456 2.08093 2.92221 2.07919 2.08929 2.89503 2.09552 2.08643 2.66886 2.07146 2.67029 2.07360 2.67942 2.67430 2.66219 2.05946 2.64949 2.06519 2.67399 2.07047 2.67312 2.06971 2.66679 2.67093 2.06569 2.06380 2.07074 2.02598 2.18736 2.10549 2.10715 2.05799 2.12266 2.09483 2.06564 2.16144 2.05919 2.06252 2.10171 2.10106 2.08018 1.96040 1.87133 1.78805 1.95236 1.95291 1.93085 1.98423 1.89784 1.89712 1.87073 1.91078 1.90168 2.02050 1.86920 1.95303 1.87078 1.86408 1.88046 2.15847 2.13417 1.99048 2.09995 2.07894 2.10429 2.10447 2.08679 2.09191 2.18939 1.97027 2.12341 2.18453 1.92945 2.16895 2.06764 2.10791 2.10756 2.08873 2.07896 2.11525 2.09681 2.09317 2.09319 2.09219 2.09577 2.09521 2.08058 2.07523 2.12726 2.18050 1.93024 2.17243 2.08732 2.11169 2.08415 2.07185 2.12242 2.08876 2.09276 2.09621 2.09421 1.67444 -0.47714 -2.51039 -0.06122 3.07427 0.18513 -2.97201 0.00081 -3.11766 1.80119 -0.28373 -2.34074 -1.16732 3.03095 0.97393 0.10850 -3.04497 3.08177 -0.07170 -1.40929 2.79156 0.72355 1.74464 -0.33770 -2.40571 -3.06643 0.06909 0.06303 -3.08463 -3.08765 0.03805 0.04465 -3.11284 -1.53460 0.57086 2.74861 1.63072 -2.54700 -0.36925 -3.12117 0.01932 -0.00303 3.13746 3.12115 -0.01400 0.00300 -3.13215 -1.99222 1.16106 0.10549 -3.02441 2.16570 -0.96421 -0.38112 2.78335 1.70293 -1.41578 -2.56870 0.59577 0.00313 3.13795 -3.13734 -0.00252 -0.00305 -3.13894 3.13208 -0.00382 3.13655 -0.01807 0.01178 3.14035 -3.14022 0.02484 -0.01350 -3.13163 0.00229 3.13694 -3.12628 0.00837 0.00096 -3.12118 3.11858 -0.00355 -0.00315 3.13570 -3.13797 0.00088 0.00310 -3.13576 3.13900 0.00014 3.11030 -0.02446 -0.01491 3.13352 -3.11204 0.01048 0.01321 3.13573 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000011 0.007832 0.001696 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.468305e-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 1 1 2 2 3 4 5 6 7 8 8 8 9 9 9 10 11 11 11 12 12 13 13 13 14 14 14 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 24 26 27 28 12 25 18 19 15 19 25 10 10 14 15 35 13 25 38 24 12 16 17 29 30 15 31 32 19 33 34 22 36 23 37 20 21 26 39 27 40 28 41 28 42 26 27 43 44 45 1.5125 1.3953 1.4201 1.4099 1.2673 1.2456 1.27 1.2938 1.2923 1.4544 1.3829 1.0323 1.4727 1.3731 1.0204 1.4784 1.5111 1.4192 1.4184 1.1031 1.1012 1.5464 1.1003 1.1056 1.532 1.1089 1.1041 1.4123 1.0962 1.4131 1.0973 1.4179 1.4152 1.4088 1.0898 1.4021 1.0929 1.415 1.0956 1.4145 1.0952 1.4112 1.4134 1.0931 1.0921 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 18 14 14 15 13 13 25 6 6 7 12 12 16 1 1 1 11 11 29 9 9 9 15 15 31 8 8 8 19 19 33 3 3 8 11 11 22 11 11 23 2 2 20 2 2 4 18 18 26 18 18 27 16 16 28 17 17 28 10 10 26 1 1 5 20 20 24 21 21 24 22 22 23 1 2 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 26 26 26 27 27 27 28 28 28 25 19 15 35 35 25 38 38 7 24 24 16 17 17 11 29 30 29 30 30 15 31 32 31 32 32 19 33 34 33 34 34 8 13 13 22 36 36 23 37 37 20 21 21 4 14 14 26 39 39 27 40 40 28 41 41 28 42 42 26 27 27 5 9 9 24 43 43 24 44 44 23 45 45 116.0813 125.3247 120.6369 120.7341 117.9116 121.6211 120.0266 118.3486 123.841 117.9837 118.173 120.4185 120.3835 119.1843 112.3177 107.2224 102.447 111.8647 111.895 110.6275 113.6918 108.7373 108.6968 107.1832 109.4786 108.9583 115.7698 107.0988 111.8983 107.1862 106.8007 107.7441 123.6723 122.2783 114.0456 120.3187 119.1168 120.5645 120.5783 119.5643 119.8564 125.4438 112.8879 121.6623 125.1648 110.5523 124.2687 118.4672 120.7738 120.7547 119.6758 119.1156 121.1947 120.1385 119.9303 119.9301 119.8739 120.0784 120.0469 119.2069 118.9026 121.884 124.9346 110.5928 124.4716 119.5945 120.9909 119.4134 118.7074 121.6056 119.6777 119.9059 120.1039 119.99 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 25 25 25 12 12 19 19 18 18 15 15 15 35 35 35 14 14 35 35 25 25 25 38 38 38 13 13 38 38 6 6 7 7 16 16 16 17 17 17 12 12 17 17 12 12 16 16 9 9 31 31 32 32 8 8 33 33 34 34 11 11 36 36 11 11 37 37 2 2 21 21 2 2 20 20 18 18 39 39 18 18 40 40 16 16 41 41 17 17 42 42 10 10 27 27 10 10 26 1 1 1 1 1 2 2 2 2 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 12 12 25 25 18 18 19 19 14 14 14 14 14 14 15 15 15 15 13 13 13 13 13 13 25 25 25 25 24 24 24 24 12 12 12 12 12 12 16 16 16 16 17 17 17 17 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 26 26 26 26 27 27 27 11 29 30 5 9 20 21 4 14 19 33 34 19 33 34 3 13 3 13 15 31 32 15 31 32 1 5 1 5 26 27 26 27 1 29 30 1 29 30 22 36 22 36 23 37 23 37 3 8 3 8 3 8 2 4 2 4 2 4 28 41 28 41 28 42 28 42 26 39 26 39 27 40 27 40 24 43 24 43 24 44 24 44 23 45 23 45 22 45 22 45 20 43 20 43 21 44 21 95.9694 -27.3094 -143.8048 -3.4805 176.1698 10.5884 -170.29 0.0189 -178.6568 103.1889 -16.2695 -134.1291 -66.9046 173.6371 55.7775 6.2008 -174.4906 176.5672 -4.1241 -80.7382 159.953 41.4654 99.9701 -19.3387 -137.8263 -175.6814 3.9709 3.6218 -176.7259 -176.9019 2.1869 2.564 -178.3472 -87.9976 32.6387 157.4154 93.3612 -146.0025 -21.2258 -178.8341 1.1017 -0.1767 179.7591 178.8355 -0.7985 0.1776 -179.4564 -114.1613 66.5192 6.029 -173.2905 124.0683 -55.2512 -21.8288 159.4812 97.5817 -81.1082 -147.1652 34.1449 0.1777 179.7892 -179.7572 -0.1457 -0.1786 -179.8508 179.4543 -0.2179 179.7269 -1.018 0.6777 179.9328 -179.9341 1.4048 -0.7749 -179.436 0.1301 179.7331 -179.1252 0.4778 0.0535 -178.8322 178.686 -0.1996 -0.1767 179.6657 -179.7882 0.0542 0.1766 -179.666 179.8489 0.0064 178.2046 -1.4047 -0.8559 179.5348 -178.3033 0.6043 0.76 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 370.20849999999973 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3.272432 3.707823 2.625099 4.440732 9.512099 9.303757 2.128830 5.157271 8.737595 6.711854 6.798839 4.535342 1.104091 3.282077 5.820651 7.842441 4.560456 2.131624 5.154915 5.584455 6.256400 8.173581 7.280136 5.094328 6.547701 6.888865 7.458095 6.541225 7.863393 5.357216 4.591570 1.787436 0.000000 3.853122 2.974034 3.234800 4.044243 1.973201 8.693938 9.101357 1.032318 2.830401 8.237341 4.833902 4.531287 2.547123 2.171492 2.077178 4.338745 6.078388 4.229236 2.956697 5.368361 4.623990 5.270066 6.777230 6.816789 2.593567 6.575594 5.983431 6.430331 4.265154 5.532006 3.606416 2.538761 3.017735 2.558158 0.000000 3.384197 4.018954 6.445060 5.069940 2.721563 7.077199 7.648312 4.396323 4.541329 6.792548 2.174802 2.739659 5.320516 4.874147 5.340075 1.096163 3.437211 4.248239 4.490912 5.091586 4.201274 2.184176 3.925513 5.698210 3.307608 5.759834 4.992924 3.446988 2.525726 3.768208 6.363111 5.313556 5.926097 5.046708 3.552719 0.000000 3.475444 6.207037 8.461442 8.079540 5.333964 5.131318 6.859382 7.311414 5.621526 5.699080 2.179867 2.746439 7.044128 8.025238 7.573260 3.441466 1.097302 5.667155 7.393770 6.505972 4.517100 3.921163 2.178217 5.328235 4.753671 6.350727 4.302103 3.441085 3.720722 2.450388 7.678535 7.406930 8.806063 8.634156 6.697113 4.342032 0.000000 2.384541 4.408230 3.848146 6.599600 3.227665 7.830955 9.038123 3.868325 1.020381 7.872131 4.710094 3.893734 2.171147 5.083484 3.162751 5.281463 5.436215 5.007314 5.387855 6.418036 4.371016 6.386472 6.516851 6.710676 2.063254 7.154090 5.399241 6.936372 4.300687 4.293750 2.364160 2.951846 5.387109 5.957552 3.757822 5.147047 5.435185 0.000000 6.894653 2.807744 6.115352 2.244041 6.539367 5.782890 4.850755 5.234515 6.806780 4.667570 6.273560 7.218093 7.075587 4.332335 5.983612 5.425840 6.604022 2.186180 2.817153 1.089820 3.460175 4.890278 6.173521 3.431133 6.595722 2.177741 3.943404 5.315930 7.573163 8.136837 7.790531 7.692240 4.670608 4.771688 5.504613 5.519808 7.459032 7.068202 0.000000 3.064169 2.524258 4.852681 4.782423 4.009381 4.848262 5.780497 4.199978 3.444584 4.665367 3.419200 3.828131 4.452065 4.631102 4.309520 3.620472 3.721756 2.168425 3.921205 3.451802 1.092850 4.081684 4.173943 3.425561 3.301966 3.924830 2.178834 4.340602 4.568431 4.492250 5.049549 5.233669 5.131977 5.527686 4.115782 3.966927 4.136927 3.312975 4.346802 0.000000 5.406830 4.488091 7.852543 4.827410 5.100749 6.070422 6.067969 5.911832 6.578816 5.541374 3.447734 4.718750 7.335027 5.806744 6.978483 2.176960 3.919518 4.093418 4.826375 4.212777 4.317951 1.095646 3.441846 4.686260 5.526346 4.513142 4.614770 2.179397 4.811786 5.567127 8.345245 7.507262 6.796780 5.898909 5.341795 2.516384 5.016791 7.033869 4.539874 4.698754 0.000000 5.459504 6.519533 9.572979 7.931235 6.858053 3.617625 5.040148 8.309413 7.360815 4.129915 3.450444 4.719764 8.662147 8.622801 8.801875 3.924621 2.178899 5.551455 7.602366 5.845205 4.623227 3.442336 1.095242 4.229000 6.492009 5.248296 3.854300 2.179902 5.531694 4.770570 9.381238 9.105670 9.412609 9.158731 7.793633 5.020742 2.508252 7.240933 6.768169 4.838947 4.347347 0.000000 7.775616 4.691509 8.119164 4.752177 8.072912 3.974668 2.435442 7.363785 8.212178 2.690928 6.686093 7.901313 8.817583 6.699977 7.969081 6.089982 6.474056 3.431741 5.182361 2.182977 3.925180 5.185360 5.632716 2.168305 7.911483 1.093115 3.448676 4.920505 8.492675 8.610872 9.472078 9.525064 7.051556 7.214975 7.498154 6.600134 7.219459 8.240511 2.528928 5.017714 5.039361 5.830173 0.000000 4.748023 4.544844 7.236116 6.366248 6.222132 2.428154 3.974195 6.685718 5.766696 2.690959 4.144547 5.017821 6.914803 6.911281 6.822836 4.568196 3.502539 3.437965 5.869080 3.945367 2.182520 4.437903 3.331992 2.172310 5.498883 3.449282 1.092116 3.851115 5.987013 5.322127 7.407324 7.698378 7.380004 7.747830 6.564029 5.381545 3.706030 5.404895 5.035139 2.540445 5.186864 3.412502 4.334328 0.000000 6.198393 5.775174 9.313927 6.476708 6.771063 4.286134 4.506108 7.735674 7.750941 4.023994 3.934995 5.445889 8.785641 7.684694 8.556159 3.443103 3.440355 4.813948 6.492055 4.680383 4.531261 2.181385 2.179746 3.833717 6.793979 4.193864 4.035260 1.095792 5.938803 5.939084 9.665641 9.149828 8.542715 8.002756 7.254060 4.353546 4.346208 7.903190 5.321922 5.093126 2.511293 2.510677 4.544111 4.273707 0.000000 0.2378367 0.1315240 0.1023179 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= 307 307 307 307 307 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 20503 NPrTT= 106669 LenC2= 17406 LenP2D= 53639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 5.40D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 307 307 307 307 307 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1384.53653503412 -1384.59835590594 -0.061820871822 -1378.19418612559 6.404169780349 -1384.71782293613 -6.523636810534 -1384.97149606519 -0.253673129065 -1384.92326303861 0.048233026581 -1385.10366886109 -0.180405822484 -1385.16101767453 -0.057348813436 -1385.16019769153 0.000819983001 -1385.15868629333 0.001511398193 -1385.16370480777 -0.005018514441 -1385.16388911649 -0.000184308718 -1385.16369892500 0.000190191494 -1385.16370342786 -0.000004502863 -1385.16370121649 0.000002211369 -1385.16370494882 -0.000003732332 -1385.16370507842 -0.000000129598 -1385.16370510460 -0.000000026181 -1385.16370510587 -0.000000001265 -1385.16370510602 -0.000000000151 -1385.16370510607 -0.000000000054 -1385.16370511 21 1.380417213220e+03 -8.549374261053e+03 3.128632649948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318196 IEndB= 318196 NGot= 402653184 MDV= 402450539 LenX= 402450539 LenY= 402351502 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. -1.39661900e+00 -9.78591096e-01 1.08554710e+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 8 8 8 8 8 8 8 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 -0.004480869 0.002608143 -0.009498959 -0.009723406 -0.011954037 0.003531853 0.036962676 -0.023611037 -0.058914748 0.071070730 0.017968022 -0.000301715 0.022572629 -0.016722941 0.056114272 -0.090183226 0.030863194 -0.009638432 0.081147717 0.048695846 -0.022290293 0.005361064 0.004938618 -0.000013234 0.005238424 -0.004581524 0.011711292 0.007345477 -0.062994357 0.025017978 -0.000807578 -0.003374423 0.012195036 -0.002861694 0.000798121 0.001575938 -0.009222552 -0.010645329 0.000370103 0.006471086 -0.018770167 0.004426228 -0.027923292 0.015832355 0.059035401 0.000929478 -0.001274248 0.005029268 -0.005044217 -0.004746235 -0.003993809 -0.009220139 0.000595896 0.000202525 -0.055778732 -0.022710484 0.003987191 0.016540536 -0.002591813 0.000236597 0.000387126 -0.002802062 0.000761871 0.004303153 0.010207751 0.004920627 -0.005897563 0.000949001 -0.009103720 0.001406265 -0.013193336 0.004951477 -0.018329534 -0.004021070 -0.061834279 0.004255663 0.014082993 -0.006005496 -0.012274127 0.013269674 -0.005614722 0.000629317 0.013017849 -0.003846108 -0.002719827 0.001870837 -0.001446069 0.000327458 0.001829140 0.003457916 0.004930661 0.007644070 0.005845655 0.002078550 0.007564460 -0.005784864 -0.008622020 0.008615023 0.007972698 -0.002028067 0.002247217 -0.008030928 -0.004608617 -0.005466944 -0.003709805 0.002234454 -0.001776774 0.003937005 -0.001744393 -0.002609146 -0.001504689 -0.003187852 0.004184606 0.000861559 -0.005029488 0.002345475 -0.000698105 0.002117545 0.000290236 -0.001258468 0.002216972 0.002804200 0.001307973 -0.001701630 0.000737904 -0.003387408 -0.002460736 -0.000763675 0.000402014 0.005145006 -0.001432580 -0.000033243 0.000177574 0.002081549 -0.000943384 0.090183226 0.020037126 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1385.19751120466 -1385.19759499259 -0.000083787932 -1385.19759449818 0.000000494408 -1385.19778650493 -0.000192006744 -1385.19778738841 -0.000000883479 -1385.19778333161 0.000004056797 -1385.19779280197 -0.000009470362 -1385.19779300475 -0.000000202775 -1385.19779300591 -0.000000001163 -1385.19779300749 -0.000000001582 -1385.19779300821 -0.000000000722 -1385.19779300817 0.000000000045 -1385.19779301 12 1.378921301688e+03 -8.529027246233e+03 3.119385570524e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318196 IEndB= 318196 NGot= 402653184 MDV= 402450539 LenX= 402450539 LenY= 402351502 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 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 -18.847815 -18.823709 -18.802049 -18.801978 -18.794980 -18.774968 -18.750399 -14.213171 -14.061823 -14.038970 -10.072651 -10.064245 -10.015590 -10.008766 -9.980042 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0.079179 0.084784 0.089904 0.092758 0.101468 0.106875 0.113035 0.117094 0.118874 0.123596 0.125629 0.129840 0.137963 0.140838 0.144061 0.146476 0.150494 0.153446 0.157407 0.159917 0.163223 0.167821 0.171104 0.182323 0.185125 0.195658 0.199447 0.209913 0.215565 0.221016 0.227561 0.230035 0.246545 0.250412 0.252766 0.255283 0.263646 0.267501 0.269520 0.271854 0.285180 0.290254 0.294087 0.301601 0.302883 0.304210 0.307821 0.311282 0.316435 0.322971 0.326347 0.329940 0.338290 0.339234 0.345913 0.349924 0.354358 0.356502 0.360342 0.364458 0.367763 0.369964 0.378764 0.387465 0.391504 0.402633 0.402754 0.409118 0.420984 0.428962 0.431847 0.437418 0.440863 0.453015 0.455205 0.464798 0.474082 0.476441 0.482506 0.490918 0.497268 0.503267 0.511192 0.528182 0.531708 0.537979 0.549643 0.555869 0.561216 0.567878 0.582673 0.585778 0.599820 0.605799 0.608628 0.619140 0.620649 0.630377 0.635154 0.651610 0.653386 0.664322 0.669205 0.681174 0.687499 0.695665 0.696961 0.714530 0.722072 0.725806 0.738957 0.753119 0.764240 0.765860 0.784034 0.794985 0.803606 0.810220 0.820538 0.824374 0.831753 0.853552 0.862697 0.865567 0.871381 0.889467 0.901919 0.904558 0.918443 0.924269 0.938477 0.949096 0.959378 0.962223 0.971334 0.972041 0.981978 1.006623 1.011939 1.027000 1.047107 1.067238 1.083836 1.090989 1.095912 1.106939 1.117449 1.143268 1.166263 1.177496 1.190495 1.216520 1.245480 1.255492 1.273310 1.280327 1.327754 1.344203 1.364205 1.388743 1.431779 1.464807 1.494335 1.513259 1.551706 1.636532 1.650068 1.674633 1.740861 1.744991 1.750863 22.240662 22.292461 22.333422 22.356799 22.410531 22.502854 22.508513 22.544843 22.552642 22.568804 22.574785 22.580803 22.595227 22.643298 22.659999 22.689542 22.746082 22.761689 31.346299 31.449570 31.477576 41.447402 41.485708 41.499942 41.505327 41.525292 41.544011 41.553148 29.114555 29.116119 29.116735 29.117023 29.116541 29.117694 29.117789 22.046799 22.045696 22.045306 15.959435 15.957592 15.957921 15.957104 15.954403 15.957927 15.956463 15.957052 15.954121 15.954146 15.953516 15.954132 15.955284 15.954974 15.955931 15.955272 15.956076 15.954859 2.493657 2.513825 2.403768 2.804962 2.445336 2.818000 2.756177 2.095227 2.098716 1.620098 1.502931 1.902537 1.607023 1.647468 1.703298 1.607800 1.792081 1.905126 1.720167 1.776202 1.850988 1.768931 1.429109 1.606127 1.577539 1.447088 1.499529 1.572896 2.348013 1.095479 1.581607 1.690102 1.745734 1.496486 1.671303 1.892141 1.695259 1.437355 1.495344 1.468465 2.065901 2.033652 1.282350 1.520863 1.676148 1.399879 1.310849 1.380860 1.407427 1.519169 1.855202 1.657493 1.775825 1.611510 1.377080 1.985328 1.706398 1.491809 1.864725 1.457625 2.263690 2.182121 2.335292 2.204737 1.494391 2.343880 2.302415 1.650019 1.206146 2.530941 1.344015 2.157271 2.321280 2.456568 2.205991 1.428706 1.587754 1.378114 2.163339 2.062759 2.350631 2.157145 2.070444 1.674456 2.501120 1.962361 1.898394 1.395685 1.596966 1.703752 1.606642 1.878292 1.478070 1.319537 1.509016 1.305931 1.466602 1.537727 1.490121 1.871333 1.347716 1.678493 1.636503 1.562788 1.433691 1.907332 1.720894 1.654668 1.580566 1.518769 2.092413 1.445757 1.896704 1.651027 1.479283 1.557963 1.618734 1.946283 1.498082 1.748173 1.425970 1.470882 1.857603 1.625150 1.565246 1.479130 1.581079 1.600554 1.550960 1.687477 1.929915 2.046916 1.584326 1.930699 1.515037 1.937687 1.890417 1.934821 1.891180 1.913087 1.878039 2.066946 1.920364 1.534313 1.725354 1.842700 1.893254 2.025538 1.820130 1.994665 2.113947 1.754643 1.843978 2.126218 2.310995 2.218257 1.950181 1.703357 1.931647 2.114416 2.506980 2.482704 2.065760 2.348694 2.188590 2.687565 2.421338 3.161848 2.165278 2.075164 2.188696 2.402422 2.296891 2.191416 2.296667 2.363197 2.622407 2.308769 3.012660 2.392970 2.588187 2.123975 2.218954 2.579013 2.482750 2.180934 2.497891 2.118749 2.395275 2.504065 2.393790 2.235421 2.418424 2.283986 2.561770 2.160777 2.514329 2.337241 2.377321 2.632734 2.584482 2.483501 2.488152 2.736972 2.585759 2.697717 2.342644 2.575835 2.843069 2.593650 2.828962 2.736826 2.769246 2.640031 2.810396 2.731682 2.840373 2.812107 2.909850 2.856460 2.845194 2.884736 2.962264 2.970443 2.967005 2.918150 2.941548 2.980301 2.875874 2.759694 2.823351 2.829375 2.744079 2.813093 2.881976 2.913743 2.754574 2.971811 2.859775 2.983808 2.868813 2.932096 2.830574 2.837068 2.843486 3.222692 3.595373 3.488579 3.486279 3.359061 3.205694 4.642746 5.072595 5.048526 5.114220 5.327204 5.293834 5.339483 57.409094 57.405472 57.398376 57.404667 57.405501 57.407874 57.409472 57.406659 57.407695 57.385825 57.389678 57.396829 57.395056 57.387199 57.395521 57.398845 57.384508 57.381358 80.066412 80.073519 80.073365 105.851657 105.849040 105.847222 105.842894 105.842822 105.843094 105.838587 1.378921301688D+03 PT41299.300S 2018-03-13T15:11:02.000+01:00 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 O O O O O O O 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 -0.310617 -0.270175 -0.222537 -0.182716 -0.279805 -0.190421 -0.188102 -0.357071 -0.365897 0.031505 0.483078 -0.470227 -0.523534 -0.503266 0.256054 -0.451949 -0.352800 0.361288 0.249746 -0.282476 -0.363916 -0.231280 -0.249401 0.318117 0.318872 -0.372662 -0.304683 -0.213025 0.254542 0.242053 0.254737 0.256202 0.284985 0.262787 0.360895 0.243542 0.253368 0.336484 0.310013 0.296614 0.240583 0.239467 0.284538 0.300978 0.246111 0.00000 -18.77497 -18.75040 -14.21317 -14.06182 -14.03897 -10.07265 -10.06424 -10.01559 -10.00877 -9.98004 -9.97509 -9.96895 -9.96859 -9.94664 -9.94568 -9.94103 -9.94030 -9.93205 -9.92334 -9.92180 -9.92094 -9.92085 -9.92031 -1.11068 -1.04697 -1.03090 -0.97646 -0.96342 -0.95507 -0.94940 -0.88198 -0.86195 -0.82530 -0.79393 -0.75478 -0.72828 -0.71792 -0.71243 -0.68968 -0.68505 -0.65729 -0.63962 -0.60117 -0.58263 -0.57367 -0.56270 -0.54850 -0.54730 -0.53864 -0.51661 -0.51095 -0.49648 -0.47677 -0.47445 -0.47052 -0.46668 -0.45698 -0.44626 -0.44185 -0.43674 -0.43346 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13240 0.85930 0.94919 0.89599 1.17060 1.07162 1.17254 0.36445 0.28296 0.39058 1.13232 0.85933 0.94718 0.89356 1.19906 1.11179 1.12994 0.35907 0.31178 0.32973 1.13253 0.85919 0.97443 0.85677 1.18976 1.09941 1.08548 0.34683 0.38041 0.34146 1.13254 0.85913 0.97860 0.85666 1.05960 1.19131 1.12507 0.28233 0.34466 0.38148 1.13248 0.85926 0.96425 0.87128 1.13728 1.22462 1.03219 0.41511 0.44921 0.24951 1.13276 0.85883 0.99051 0.93043 0.92973 1.31027 1.04618 0.23006 0.43803 0.34888 1.13276 0.85882 0.99113 0.93038 1.05317 1.09670 1.13595 0.29337 0.32115 0.39589 1.15916 0.83117 0.82598 0.70180 0.97159 1.07944 1.06531 0.13390 0.31839 0.26672 1.15909 0.83124 0.82076 0.69555 1.12141 1.01337 0.99177 0.37642 0.19056 0.16524 1.15967 0.83046 0.89434 0.64937 0.94478 0.99297 0.96997 0.08426 0.18900 0.26727 1.17438 0.81404 0.75767 0.37150 0.86399 0.87751 0.85090 -0.06575 -0.10884 -0.02522 1.17442 0.81405 0.74338 0.72844 0.90431 0.80055 0.88416 0.17599 0.07474 0.19063 1.17428 0.81420 0.72989 0.69394 0.84913 0.83168 0.97491 0.08174 0.11833 0.25357 1.17422 0.81423 0.72921 0.68783 0.82666 0.87774 0.97164 0.08350 0.09912 0.21172 1.17458 0.81416 0.79549 0.22287 0.89729 0.78340 0.79188 0.03932 0.13129 0.08339 1.17441 0.81402 0.75403 0.57418 0.85367 0.91134 0.84174 0.11402 0.13479 0.20401 1.17441 0.81405 0.75405 0.55341 0.87452 0.89436 0.83689 0.22520 0.07315 0.20008 1.17449 0.81398 0.77934 0.32472 0.94526 0.76694 0.80558 -0.08758 -0.02185 0.10434 1.17471 0.81393 0.81457 0.25178 0.77986 0.89356 0.74261 0.09877 0.04799 0.14145 1.17434 0.81408 0.75138 0.55705 0.92466 0.87254 0.83273 0.15991 0.01577 0.18489 1.17435 0.81400 0.75263 0.57389 0.89868 0.91462 0.81331 0.12250 0.13192 0.15931 1.17442 0.81413 0.75629 0.52532 0.87264 0.88861 0.84221 0.18530 -0.00295 0.16707 1.17442 0.81412 0.75634 0.52946 0.85522 0.90529 0.84296 0.06871 0.11298 0.17018 1.17438 0.81399 0.76714 0.37156 0.93835 0.80194 0.83883 -0.17409 -0.03111 0.12144 1.17452 0.81438 0.80137 0.12744 0.79396 0.82010 0.85488 0.11051 0.07250 0.07935 1.17438 0.81401 0.75454 0.58282 0.90407 0.91574 0.79211 0.10903 0.14877 0.15885 1.17439 0.81403 0.75839 0.54729 0.92246 0.87999 0.81093 0.12115 0.08225 0.19097 1.17443 0.81414 0.75773 0.53662 0.85929 0.91075 0.82738 0.10693 0.13586 0.10167 0.50815 0.24327 0.51459 0.25458 0.50872 0.23222 0.50643 0.23294 0.49498 0.21790 0.50626 0.22740 0.47258 0.16251 0.51280 0.22700 0.51538 0.24662 0.48748 0.17485 0.50489 0.18593 0.50928 0.22041 0.51510 0.25215 0.51449 0.24045 0.50596 0.20579 0.50640 0.20539 0.51472 0.24970 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 O O O O O O O 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 -0.289626 -0.273768 -0.266264 -0.211389 -0.335184 -0.215671 -0.209338 -0.353451 -0.365405 0.017922 0.489830 -0.490668 -0.521665 -0.475889 0.266336 -0.376210 -0.400117 0.394789 0.240770 -0.287344 -0.355204 -0.223042 -0.229685 0.377559 0.350987 -0.354330 -0.301837 -0.224799 0.248586 0.230824 0.259060 0.260638 0.287122 0.266345 0.364910 0.260194 0.237996 0.337672 0.309187 0.270312 0.232748 0.245067 0.288249 0.288206 0.235578 0.00000 -1.46921808e+00 -1.12596162e+00 1.05744385e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7344 -2.8619 2.6878 5.4185 -154.8219 -181.2139 -171.6525 9.0693 6.8532 11.6545 14.4075 -11.9845 -2.4231 9.0693 6.8532 11.6545 100.6831 -56.1907 96.5061 -15.6872 6.3975 2.3871 54.0617 -58.9622 129.5517 -12.3955 -3948.4414 -8193.4749 -2442.9211 41.9848 305.3558 263.2830 1305.1337 388.7079 1194.9653 -1936.9676 -1110.7840 -1959.6544 300.8007 311.5511 7.6180 0 -1385.197793 9.426E-9 7.545E-6 10.7116514,-8.9101602,-1.8014912,6.7427894,5.0951651,8.6648689 C01 [X(C18H17N3O7)] -1.4692181 -1.1259616 1.0574439 @ 0.000015757 0.000000499 0.000015844 -0.000004987 0.000012331 -0.000000437 -0.000007389 0.000005633 -0.000005108 -0.000012212 -0.000011432 -0.000003371 -0.000002911 0.000000703 -0.000000273 0.000013098 0.000002854 0.000016194 -0.000008650 -0.000001072 0.000009379 -0.000015484 0.000003913 -0.000008236 -0.000008906 0.000011168 -0.000010398 -0.000003524 -0.000000783 0.000007354 0.000005684 -0.000009045 0.000013851 -0.000009780 0.000003133 -0.000016930 0.000002025 0.000000780 -0.000016786 -0.000000933 0.000001401 -0.000021383 0.000004321 -0.000013429 -0.000000414 -0.000002171 -0.000001541 -0.000003890 -0.000000792 0.000005179 -0.000007379 0.000007159 -0.000006326 0.000006883 0.000016860 0.000000324 0.000014685 0.000000575 0.000004581 0.000001516 -0.000006413 0.000002443 -0.000014449 0.000002575 -0.000002231 0.000009233 -0.000004585 -0.000004378 0.000006579 0.000000086 0.000026310 -0.000006727 0.000002088 0.000006092 -0.000014811 -0.000000664 -0.000006143 0.000006311 0.000001089 -0.000006028 0.000006872 0.000002549 -0.000000951 0.000010767 0.000005078 -0.000003001 0.000002270 0.000000226 0.000001279 -0.000000972 -0.000000815 0.000000115 -0.000009896 0.000000717 -0.000002662 -0.000007625 -0.000000175 -0.000004740 -0.000010234 0.000002671 -0.000009217 -0.000005357 0.000009341 -0.000002721 -0.000003785 0.000000826 -0.000011348 0.000000909 0.000000565 0.000001368 0.000005858 -0.000000999 -0.000002763 -0.000005070 -0.000000876 0.000000437 0.000002293 -0.000002683 0.000002722 0.000004966 0.000001138 -0.000006579 0.000004062 0.000002654 0.000003539 0.000008379 0.000000945 0.000003172 0.000006559 -0.000000690 0.000006274 0.000003639 -0.000002388 0.000000141 0.000009128 370.20849999999973 AuxInfo=1/0/N:28,22,23,16,17,26,27,20,21,13,14,12,11,24,18,15,19,25,8,9,10,3,4,5,6,7,1,2/E:(2,3)(4,5)(6,7)(8,9)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1,25.1,26.1/rA:45OOO1O1O1O1O1NNNC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s7;;s1s11;s9;s8;s3s8s13;s11;s11;s2;s2s4s14;s18;s18;s16;s17;s10;s1s5s9;s20s24;s21s24;s22s23;s12;s12;s13;s13;s14;s14;s8;s16;s17;s9;s20;s21;s22;s23;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000273306 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H17N3O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 370.20849999999973 0 1 AuxInfo=1/0/N:28,22,23,16,17,26,27,20,21,13,14,12,11,24,18,15,19,25,8,9,10,3,4,5,6,7,1,2/E:(2,3)(4,5)(6,7)(8,9)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1,25.1,26.1/rA:45OOO1O1O1O1O1NNNC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s7;;s1s11;s9;s8;s3s8s13;s11;s11;s2;s2s4s14;s18;s18;s16;s17;s10;s1s5s9;s20s24;s21s24;s22s23;s12;s12;s13;s13;s14;s14;s8;s16;s17;s9;s20;s21;s22;s23;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30522.inp" -scrdir="/scratch/" chk=000273306-Freq.chk nprocshared=4 mem=3GB #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 000273306 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 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000247 0.000054 0.081915 0.025771 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.725871e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2645.5226603829 314 740 314 101 101 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 45 45 45 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 0 370.20849999999973 AuxInfo=1/0/N:28,22,23,16,17,26,27,20,21,13,14,12,11,24,18,15,19,25,8,9,10,3,4,5,6,7,1,2/E:(2,3)(4,5)(6,7)(8,9)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1,25.1,26.1/rA:45OOO1O1O1O1O1NNNC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s7;;s1s11;s9;s8;s3s8s13;s11;s11;s2;s2s4s14;s18;s18;s16;s17;s10;s1s5s9;s20s24;s21s24;s22s23;s12;s12;s13;s13;s14;s14;s8;s16;s17;s9;s20;s21;s22;s23;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.536625 0.000000 5.513329 3.742437 0.000000 6.619980 2.358433 4.867743 0.000000 2.364193 4.031720 4.637265 5.536695 0.000000 7.042853 6.352368 9.378726 7.646179 8.433465 0.000000 8.361690 6.414790 9.740884 7.013689 9.249287 2.281731 0.000000 4.470323 2.705469 2.337062 3.675923 2.897436 8.793697 9.084137 0.000000 2.275960 4.042702 3.474643 6.067839 2.339270 8.178410 9.219441 3.058606 0.000000 7.178877 5.672720 8.904403 6.668184 8.238149 1.293817 1.292314 8.264980 8.104253 0.000000 2.511347 4.768729 7.132954 6.426647 3.522321 5.897309 7.062846 5.570153 4.506012 6.001059 0.000000 1.512479 5.210001 6.759539 7.039092 2.806479 7.035183 8.348624 5.331350 3.667407 7.215622 1.511110 0.000000 3.673382 4.282844 2.467878 5.944430 2.872583 9.287485 10.102946 2.458951 1.472683 9.071758 5.740545 4.942823 0.000000 5.588383 2.418935 2.836243 2.459190 4.083760 8.766479 8.687888 1.454355 4.381372 8.044634 6.251157 6.316777 3.829273 0.000000 4.491169 3.333386 1.267297 4.665555 3.386237 9.054128 9.533819 1.382909 2.527885 8.634447 6.104172 5.653975 1.546375 2.465244 0.000000 3.346418 4.191786 6.940514 5.427458 3.432398 6.137893 6.848230 5.086405 4.866534 5.952872 1.419227 2.543491 5.851197 5.519773 5.908173 0.000000 3.392898 5.490924 8.064985 7.193048 4.858262 4.927798 6.360540 6.712602 5.460191 5.266751 1.418406 2.542341 6.795827 7.303095 7.148396 2.447299 0.000000 4.831912 1.420074 4.957485 2.951705 4.883231 4.998116 5.001988 4.091403 4.853533 4.259697 4.564651 5.330082 5.391361 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2.839209 4.350142 7.857304 7.096256 7.749909 2.450231 2.447224 4.403305 6.035614 4.595212 3.969836 1.415011 1.414549 3.864572 5.770232 4.338131 3.678319 0.000000 2.119522 5.498142 6.831237 7.101715 2.391015 7.977214 9.135720 5.186935 3.841930 8.061064 2.177575 1.103093 4.900071 6.213475 5.633356 2.721758 3.404169 5.824326 6.223809 6.963414 5.277181 4.102520 4.586404 7.091196 2.519752 7.528226 6.006631 4.864238 0.000000 2.053815 6.169447 7.551489 8.085040 3.740158 7.251926 8.793191 6.303672 4.261399 7.615811 2.176488 1.101184 5.608349 7.345913 6.484511 3.438363 2.678718 6.191260 7.181325 7.334025 5.260026 4.609128 4.076032 6.872433 3.238377 7.626927 5.668001 4.864208 1.812534 0.000000 4.349707 5.044446 2.550724 6.734726 3.906516 9.791249 10.682414 3.356401 2.102466 9.630988 6.592798 5.726114 1.100259 4.604464 2.146424 6.826377 7.545506 6.093583 5.507185 7.426298 5.939869 7.935015 8.563434 8.323560 3.350192 8.445103 7.174788 8.739298 5.762956 6.260126 0.000000 3.960196 4.927488 3.194249 6.356519 2.666487 10.062794 10.863893 2.706268 2.105953 9.842803 5.947482 5.022730 1.105606 4.123928 2.180331 5.992143 7.130875 6.099945 5.171965 7.412114 6.086624 7.190514 8.165984 8.490440 2.667557 8.514892 7.390528 8.193182 4.741000 5.692132 1.795366 0.000000 6.287193 2.962804 2.349608 2.898911 4.933104 9.213840 9.075738 2.071990 4.795021 8.467844 7.158193 7.173107 4.038884 1.108893 2.508727 6.515674 8.143542 4.273207 2.140225 4.958913 5.226976 6.977780 8.520039 7.000103 5.173574 6.335438 6.546218 7.986475 7.130872 8.157867 4.587435 4.448741 0.000000 6.243986 3.272432 3.707823 2.625099 4.440732 9.512098 9.303757 2.128830 5.157271 8.737595 6.711854 6.798838 4.535343 1.104092 3.282076 5.820651 7.842440 4.560455 2.131623 5.154915 5.584456 6.256399 8.173580 7.280136 5.094327 6.547701 6.888864 7.458094 6.541224 7.863392 5.357216 4.591570 1.787436 0.000000 3.853121 2.974035 3.234800 4.044244 1.973201 8.693938 9.101357 1.032319 2.830401 8.237342 4.833901 4.531286 2.547123 2.171493 2.077177 4.338745 6.078387 4.229236 2.956697 5.368361 4.623990 5.270066 6.777230 6.816789 2.593566 6.575594 5.983430 6.430331 4.265154 5.532006 3.606416 2.538761 3.017735 2.558159 0.000000 3.384197 4.018955 6.445060 5.069940 2.721563 7.077199 7.648313 4.396323 4.541329 6.792548 2.174802 2.739658 5.320516 4.874147 5.340075 1.096163 3.437211 4.248239 4.490912 5.091586 4.201274 2.184176 3.925513 5.698211 3.307607 5.759834 4.992923 3.446988 2.525726 3.768208 6.363111 5.313556 5.926097 5.046707 3.552719 0.000000 3.475444 6.207037 8.461442 8.079539 5.333963 5.131318 6.859381 7.311414 5.621526 5.699079 2.179867 2.746438 7.044128 8.025238 7.573259 3.441466 1.097303 5.667154 7.393769 6.505971 4.517099 3.921164 2.178217 5.328234 4.753671 6.350726 4.302102 3.441085 3.720722 2.450389 7.678535 7.406930 8.806062 8.634155 6.697112 4.342031 0.000000 2.384542 4.408231 3.848146 6.599600 3.227665 7.830955 9.038123 3.868325 1.020381 7.872131 4.710094 3.893734 2.171146 5.083484 3.162751 5.281464 5.436216 5.007314 5.387855 6.418036 4.371016 6.386472 6.516851 6.710676 2.063254 7.154090 5.399241 6.936372 4.300687 4.293750 2.364160 2.951845 5.387109 5.957552 3.757822 5.147047 5.435184 0.000000 6.894653 2.807744 6.115352 2.244041 6.539366 5.782890 4.850755 5.234515 6.806780 4.667569 6.273560 7.218093 7.075587 4.332335 5.983612 5.425840 6.604021 2.186180 2.817153 1.089820 3.460175 4.890278 6.173520 3.431133 6.595721 2.177741 3.943404 5.315929 7.573163 8.136837 7.790531 7.692240 4.670608 4.771688 5.504613 5.519808 7.459031 7.068202 0.000000 3.064170 2.524258 4.852681 4.782423 4.009381 4.848262 5.780497 4.199977 3.444584 4.665368 3.419200 3.828131 4.452065 4.631102 4.309520 3.620473 3.721756 2.168425 3.921204 3.451801 1.092850 4.081684 4.173943 3.425562 3.301966 3.924830 2.178834 4.340602 4.568431 4.492250 5.049549 5.233668 5.131976 5.527686 4.115782 3.966927 4.136927 3.312975 4.346802 0.000000 5.406830 4.488092 7.852543 4.827409 5.100749 6.070421 6.067969 5.911831 6.578815 5.541373 3.447734 4.718750 7.335027 5.806743 6.978482 2.176960 3.919517 4.093417 4.826374 4.212776 4.317951 1.095645 3.441845 4.686260 5.526345 4.513141 4.614770 2.179397 4.811786 5.567127 8.345246 7.507261 6.796780 5.898908 5.341795 2.516385 5.016791 7.033869 4.539874 4.698754 0.000000 5.459504 6.519533 9.572979 7.931235 6.858053 3.617625 5.040148 8.309413 7.360814 4.129915 3.450444 4.719763 8.662147 8.622800 8.801874 3.924621 2.178898 5.551454 7.602365 5.845204 4.623226 3.442337 1.095242 4.229000 6.492008 5.248296 3.854300 2.179902 5.531693 4.770571 9.381237 9.105670 9.412608 9.158731 7.793633 5.020742 2.508251 7.240932 6.768169 4.838947 4.347347 0.000000 7.775617 4.691510 8.119165 4.752177 8.072913 3.974668 2.435442 7.363786 8.212178 2.690928 6.686094 7.901313 8.817584 6.699977 7.969081 6.089983 6.474056 3.431741 5.182361 2.182978 3.925180 5.185361 5.632716 2.168305 7.911483 1.093115 3.448677 4.920506 8.492675 8.610873 9.472078 9.525064 7.051556 7.214975 7.498154 6.600135 7.219459 8.240512 2.528928 5.017714 5.039361 5.830173 0.000000 4.748023 4.544844 7.236117 6.366248 6.222132 2.428153 3.974195 6.685718 5.766696 2.690960 4.144547 5.017821 6.914804 6.911281 6.822836 4.568196 3.502539 3.437965 5.869080 3.945367 2.182520 4.437903 3.331991 2.172310 5.498883 3.449282 1.092116 3.851115 5.987013 5.322127 7.407325 7.698378 7.380005 7.747830 6.564029 5.381545 3.706029 5.404896 5.035139 2.540446 5.186864 3.412501 4.334329 0.000000 6.198393 5.775175 9.313927 6.476708 6.771063 4.286134 4.506109 7.735674 7.750941 4.023994 3.934996 5.445889 8.785642 7.684694 8.556159 3.443103 3.440355 4.813948 6.492054 4.680383 4.531261 2.181385 2.179746 3.833718 6.793978 4.193864 4.035261 1.095793 5.938803 5.939084 9.665642 9.149828 8.542715 8.002755 7.254060 4.353546 4.346208 7.903190 5.321922 5.093127 2.511292 2.510678 4.544111 4.273707 0.000000 C18H17N3O7 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 0 370.20849999999973 AuxInfo=1/0/N:28,22,23,16,17,26,27,20,21,13,14,12,11,24,18,15,19,25,8,9,10,3,4,5,6,7,1,2/E:(2,3)(4,5)(6,7)(8,9)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1,24.1,25.1,26.1/rA:45OOO1O1O1O1O1NNNC3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;s6s7;;s1s11;s9;s8;s3s8s13;s11;s11;s2;s2s4s14;s18;s18;s16;s17;s10;s1s5s9;s20s24;s21s24;s22s23;s12;s12;s13;s13;s14;s14;s8;s16;s17;s9;s20;s21;s22;s23;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2378367 0.1315240 0.1023179 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= 20503 NPrTT= 106669 LenC2= 17406 LenP2D= 53639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 5.40D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 305 305 305 306 306 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1384.54453769354 -1384.60555461859 -0.061016925047 -1378.27551266054 6.330041958046 -1384.68607192728 -6.410559266735 -1384.34701502539 0.339056901890 -1385.17466331174 -0.827648286353 -1385.17678308174 -0.002119769995 -1385.19494235866 -0.018159276926 -1385.19659213227 -0.001649773612 -1385.19709127860 -0.000499146329 -1385.19737068991 -0.000279411309 -1385.19748349664 -0.000112806727 -1385.19765423199 -0.000170735354 -1385.19768322421 -0.000028992213 -1385.19775595279 -0.000072728587 -1385.19776177983 -0.000005827032 -1385.19775903027 0.000002749557 -1385.19776357070 -0.000004540430 -1385.19776384053 -0.000000269829 -1385.19776385174 -0.000000011215 -1385.19776385536 -0.000000003613 -1385.19776385625 -0.000000000898 -1385.19776385628 -0.000000000025 -1385.19776385632 -0.000000000037 -1385.19776386 24 1.378921565024e+03 -8.529028058444e+03 3.119386069181e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318712 IEndB= 318712 NGot= 402653184 MDV= 402450023 LenX= 402450023 LenY= 402350986 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652416 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= 740000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.15D-14 1.00D-09 XBig12= 7.37D+02 1.60D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.15D-14 1.00D-09 XBig12= 5.10D+02 6.88D+00. 135 vectors produced by pass 2 Test12= 2.15D-14 1.00D-09 XBig12= 1.43D+00 9.74D-02. 135 vectors produced by pass 3 Test12= 2.15D-14 1.00D-09 XBig12= 1.31D-03 3.07D-03. 116 vectors produced by pass 4 Test12= 2.15D-14 1.00D-09 XBig12= 2.78D-07 5.32D-05. 22 vectors produced by pass 5 Test12= 2.15D-14 1.00D-09 XBig12= 2.06D-11 5.18D-07. 3 vectors produced by pass 6 Test12= 2.15D-14 1.00D-09 XBig12= 5.60D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 681 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.807 12.751 206.437 -3.007 -42.625 186.033 585.914 9.757 421.193 -16.567 -152.260 426.665 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10916.800S 2018-03-13T15:56:50.000+01:00 -18.84782 -18.82371 -18.80205 -18.80197 -18.79498 -18.77495 -18.75040 -14.21316 -14.06181 -14.03897 -10.07264 -10.06425 -10.01559 -10.00876 -9.98004 -9.97510 -9.96895 -9.96859 -9.94664 -9.94568 -9.94103 -9.94029 -9.93204 -9.92333 -9.92180 -9.92094 -9.92085 -9.92030 -1.11068 -1.04697 -1.03090 -0.97646 -0.96342 -0.95507 -0.94940 -0.88197 -0.86195 -0.82530 -0.79393 -0.75478 -0.72828 -0.71792 -0.71243 -0.68967 -0.68504 -0.65729 -0.63962 -0.60117 -0.58263 -0.57366 -0.56269 -0.54849 -0.54730 -0.53864 -0.51661 -0.51095 -0.49648 -0.47677 -0.47445 -0.47051 -0.46668 -0.45698 -0.44626 -0.44185 -0.43674 -0.43346 -0.42962 -0.42442 -0.42149 -0.41739 -0.41347 -0.41039 -0.40031 -0.39305 -0.39016 -0.38405 -0.38239 -0.37529 -0.36423 -0.35188 -0.34996 -0.34587 -0.34152 -0.33365 -0.32734 -0.32580 -0.32026 -0.31089 -0.27580 -0.27221 -0.26803 -0.26422 -0.26181 -0.25872 -0.25659 -0.25017 -0.24196 -0.24021 -0.23936 -0.23027 -0.21585 -0.14120 -0.08356 -0.07125 -0.06594 -0.05364 -0.04764 -0.04075 -0.03520 0.02999 0.03102 0.04688 0.05435 0.07039 0.07483 0.07920 0.08478 0.08991 0.09276 0.10148 0.10689 0.11304 0.11710 0.11888 0.12360 0.12565 0.12984 0.13798 0.14086 0.14406 0.14649 0.15050 0.15345 0.15742 0.15992 0.16324 0.16782 0.17111 0.18234 0.18513 0.19571 0.19947 0.20994 0.21559 0.22104 0.22757 0.23005 0.24658 0.25041 0.25279 0.25529 0.26364 0.26754 0.26955 0.27187 0.28519 0.29031 0.29411 0.30162 0.30290 0.30421 0.30785 0.31130 0.31644 0.32297 0.32633 0.32994 0.33832 0.33924 0.34592 0.34994 0.35437 0.35650 0.36035 0.36446 0.36780 0.36996 0.37878 0.38747 0.39152 0.40263 0.40276 0.40914 0.42102 0.42898 0.43183 0.43745 0.44090 0.45302 0.45522 0.46481 0.47409 0.47646 0.48252 0.49092 0.49727 0.50328 0.51118 0.52819 0.53172 0.53798 0.54968 0.55586 0.56122 0.56786 0.58266 0.58578 0.59983 0.60580 0.60865 0.61914 0.62066 0.63037 0.63516 0.65160 0.65336 0.66431 0.66923 0.68120 0.68753 0.69567 0.69696 0.71452 0.72209 0.72583 0.73897 0.75311 0.76424 0.76587 0.78403 0.79497 0.80361 0.81020 0.82056 0.82438 0.83180 0.85356 0.86270 0.86558 0.87139 0.88947 0.90194 0.90457 0.91849 0.92426 0.93850 0.94912 0.95939 0.96223 0.97135 0.97204 0.98199 1.00664 1.01195 1.02701 1.04715 1.06726 1.08384 1.09098 1.09593 1.10694 1.11747 1.14328 1.16628 1.17751 1.19052 1.21652 1.24550 1.25550 1.27334 1.28034 1.32777 1.34423 1.36424 1.38875 1.43177 1.46482 1.49435 1.51327 1.55171 1.63652 1.65003 1.67461 1.74087 1.74498 1.75087 22.24067 22.29247 22.33343 22.35680 22.41054 22.50286 22.50851 22.54485 22.55264 22.56881 22.57479 22.58080 22.59523 22.64330 22.66000 22.68954 22.74608 22.76169 31.34631 31.44958 31.47758 41.44741 41.48570 41.49994 41.50533 41.52530 41.54401 41.55315 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 O O O O O O O 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 -0.289577 -0.273782 -0.266282 -0.211350 -0.335155 -0.215690 -0.209343 -0.353577 -0.365412 0.017917 0.489918 -0.490851 -0.521594 -0.475684 0.266426 -0.375935 -0.400149 0.394902 0.240618 -0.287293 -0.355383 -0.223087 -0.229684 0.377659 0.350964 -0.354368 -0.301940 -0.224830 0.248623 0.230876 0.259034 0.260619 0.287072 0.266304 0.364890 0.259933 0.238022 0.337664 0.309127 0.270421 0.232756 0.245093 0.288242 0.288291 0.235595 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 O O O N N N C C C C C C C C C C C C C C C C C C -0.289577 -0.273782 -0.266282 -0.211350 -0.335155 -0.215690 -0.209343 0.011312 -0.027748 0.017917 0.489918 -0.011353 -0.001941 0.077692 0.266426 -0.116002 -0.162127 0.394902 0.240618 0.021834 -0.084962 0.009669 0.015408 0.377659 0.350964 -0.066125 -0.013649 0.010765 0.00000 -1.48014538e+00 1.51175489e+00 2.60018566e-01 3.12806988e+02 1.27505320e+01 2.06437258e+02 -3.00650954e+00 -4.26250697e+01 1.86033142e+02 -7.0767 -4.9846 -0.0004 0.0004 0.0005 5.2201 12.5356 20.4422 21.8265 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9299 20.3219 21.4299 29.4758 36.2971 46.4827 54.4889 55.8199 69.7467 75.0856 87.6888 101.1425 119.5628 143.4899 159.0699 174.5487 194.9403 230.0662 242.0283 253.0741 273.8234 307.2280 312.2055 319.4797 347.4003 377.4358 388.8889 402.3216 414.3488 439.5252 474.3859 495.0391 507.5395 517.8474 530.0962 546.0979 556.3059 594.7361 615.2238 617.2017 626.7645 637.0528 664.9440 682.1228 695.9878 705.9268 732.1309 740.0599 746.9241 764.4018 787.0811 798.7866 817.4756 825.5719 841.3010 860.2589 861.5092 869.8256 877.0427 906.6001 940.5521 970.4219 985.4333 986.2264 989.1417 990.4914 995.4347 1001.2710 1006.8973 1021.0107 1027.4103 1089.1571 1093.5877 1095.3451 1110.5071 1113.4289 1150.2478 1159.4778 1176.1949 1189.6469 1193.0721 1212.1980 1223.4075 1225.0931 1241.1949 1252.4613 1259.7147 1286.8938 1290.8422 1331.2084 1337.6376 1341.4819 1351.4285 1358.0341 1386.0036 1403.4882 1423.7040 1425.4692 1441.5856 1443.1470 1461.6230 1469.6711 1483.5443 1487.5631 1528.9850 1591.1484 1593.1328 1607.9642 1612.6904 1614.2539 1643.1293 1648.5580 2990.5563 3018.0980 3040.6077 3066.6115 3114.2985 3118.5966 3120.4039 3128.7420 3140.4117 3152.3729 3167.1165 3175.6236 3180.2313 3195.9533 3215.1636 3366.7529 3575.5356 6.2188 6.4211 7.9858 6.4343 9.9548 6.6181 5.5295 6.3449 5.5434 6.5738 5.6411 10.3916 5.5401 8.7706 6.5488 4.3349 7.3553 9.3138 5.3925 3.1655 6.1418 5.0696 6.7652 4.8594 3.0398 4.5286 4.2351 2.8287 3.0234 4.3884 3.6473 3.5990 7.0016 3.3274 4.6045 1.3120 3.8164 4.3714 6.2792 6.2564 5.3395 5.4726 4.7482 7.5158 8.5052 1.9835 5.1153 4.0491 7.9768 2.4257 1.6959 3.1424 3.5175 3.5618 1.2517 3.4873 1.2558 1.7400 4.8779 4.0110 1.5065 1.8553 1.4310 1.3770 2.6740 4.6211 1.3526 2.8738 1.3161 2.8123 2.2186 1.8995 2.8958 3.2446 2.3857 1.8256 2.7079 2.9023 1.0578 1.1208 2.0554 2.0205 5.7044 3.0328 1.1820 1.7500 1.1435 1.6638 1.2761 1.2602 1.2767 1.3238 1.2318 8.4302 7.9485 10.6797 2.5067 1.2798 1.1220 2.1687 1.1409 2.3513 2.1085 1.9903 1.7885 7.3839 6.0866 7.0542 6.4592 7.7299 5.5946 10.2637 1.0624 1.0645 1.0583 1.0975 1.1075 1.0998 1.0891 1.0865 1.0915 1.0963 1.1015 1.0897 1.0912 1.0969 1.0953 1.0836 1.0782 0.0004 0.0016 0.0022 0.0033 0.0077 0.0084 0.0097 0.0116 0.0159 0.0218 0.0256 0.0626 0.0467 0.1064 0.0976 0.0778 0.1647 0.2905 0.1861 0.1194 0.2713 0.2819 0.3885 0.2922 0.2161 0.3801 0.3774 0.2698 0.3058 0.4995 0.4836 0.5196 1.0626 0.5257 0.7623 0.2305 0.6959 0.9110 1.4003 1.4042 1.2358 1.3086 1.2369 2.0604 2.4274 0.5824 1.6155 1.3066 2.6220 0.8351 0.6190 1.1814 1.3850 1.4303 0.5220 1.5205 0.5491 0.7756 2.2107 1.9424 0.7852 1.0294 0.8188 0.7891 1.5414 2.6712 0.7897 1.6975 0.7861 1.7273 1.3798 1.3276 2.0404 2.2936 1.7334 1.3335 2.1109 2.2989 0.8622 0.9346 1.7238 1.7493 5.0304 2.6818 1.0729 1.6174 1.0691 1.6234 1.2528 1.3158 1.3459 1.4036 1.3255 9.1603 8.9963 12.3945 2.9936 1.5322 1.3738 2.6612 1.4360 2.9922 2.7342 2.5949 2.4634 11.0143 9.1018 10.7460 9.8977 11.8677 8.8995 16.4347 5.5982 5.7130 5.7650 6.0810 6.3288 6.3022 6.2478 6.2662 6.3423 6.4185 6.5096 6.4744 6.5026 6.6009 6.6709 7.2364 8.1212 0.1167 0.5126 0.2106 0.1955 3.0806 0.3026 0.6548 0.3999 1.6508 7.9252 0.4641 9.1989 4.2874 4.8968 3.3037 3.2149 2.2516 2.8286 1.0534 14.3304 13.2169 1.9183 0.0753 1.8779 4.5510 1.4558 22.3399 0.0082 0.1068 8.4946 19.0481 6.3997 1.9658 12.6828 8.4402 152.0319 7.8050 18.1341 2.1441 0.9421 2.0627 1.0327 22.0782 39.3866 22.5845 47.9336 7.1420 39.3815 1.4982 55.6605 143.3954 28.2442 11.1057 9.2088 1.1386 51.0328 9.5090 85.4969 117.8122 92.8888 6.8304 4.2479 1.7456 0.7019 9.1695 1.2279 0.0385 4.8639 0.4397 34.9837 2.4917 7.6362 36.8675 44.1916 249.8157 165.8242 435.3356 11.1734 0.3121 5.8257 16.0379 230.5425 246.5328 77.9043 2.7386 135.9143 35.1885 25.7475 2.6795 1.8958 8.8246 5.4299 11.4435 88.7839 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