Gaussian 09 GINC-KIMIK2072 CBGUSER 000074209 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 324.1583999999998 0 1 AuxInfo=1/0/N:11,12,13,14,15,16,17,18,19,20,21,22,23,24,9,10,1,5,2,6,3,7,4,8/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,19,21,23)(18,20,22,24)/CRV:11.3,12.3,13.3,14.3,18.1,20.1,22.1,24.1/rA:48OOOOO1O1O1O1NNCCCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s12;s9s13;s10s14;s9;s9;s10;s10;s1s5s17;s2s6s18;s3s7s19;s4s8s20;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25890.inp" -scrdir="/scratch/" chk=000074209.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074209 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 45 22 46 23 47 24 48 21 22 23 24 15 17 18 16 19 20 12 13 25 26 14 27 28 15 29 30 16 31 32 33 34 35 36 21 37 38 22 39 40 23 41 42 24 43 44 1.3573 0.981 1.3572 0.9809 1.3574 0.981 1.3573 0.981 1.2246 1.2246 1.2245 1.2245 1.458 1.4641 1.4639 1.4591 1.4636 1.4636 1.5304 1.5311 1.0966 1.0966 1.5319 1.0966 1.0972 1.5278 1.0977 1.0955 1.5283 1.0953 1.0978 1.0982 1.0978 1.0975 1.0979 1.5037 1.0967 1.0965 1.5038 1.0968 1.095 1.5037 1.0946 1.0969 1.5038 1.0965 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 21 22 23 24 15 15 17 16 16 19 12 12 12 13 13 25 11 11 11 14 14 27 11 11 11 15 15 29 12 12 12 16 16 31 9 9 9 13 13 33 10 10 10 14 14 35 9 9 9 21 21 37 9 9 9 22 22 39 10 10 10 23 23 41 10 10 10 24 24 43 1 1 5 2 2 6 3 3 7 4 4 8 1 2 3 4 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 45 46 47 48 17 18 18 19 20 20 13 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 16 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 21 37 38 37 38 38 22 39 40 39 40 40 23 41 42 41 42 42 24 43 44 43 44 44 5 17 17 6 18 18 7 19 19 8 20 20 111.8956 111.8981 111.8928 111.8794 110.617 110.6159 110.2827 110.5767 110.5852 110.3214 111.228 109.5156 109.3924 109.6572 109.7306 107.2296 113.4016 108.4742 109.0789 109.6888 109.1424 106.8447 111.1789 109.2871 108.6067 109.6583 111.1123 106.8851 113.2558 109.5807 108.46 111.7246 107.8239 105.6455 110.3227 111.5058 110.9842 110.9566 106.8244 106.0727 110.1498 111.3643 111.6037 107.0643 110.2537 106.245 108.6572 111.5517 112.1423 110.4056 105.8003 108.1345 108.6602 111.4522 112.9161 110.3211 105.612 107.7204 108.6586 113.2446 111.4059 105.4264 110.2761 107.6591 108.6558 112.1616 111.5632 105.792 110.3913 108.1262 123.2137 112.9453 123.8124 123.2107 112.9517 123.8088 123.21 112.948 123.8131 123.2123 112.9404 123.8188 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 45 45 46 46 47 47 48 48 17 17 17 18 18 18 15 15 15 18 18 18 15 15 15 17 17 17 19 19 19 20 20 20 16 16 16 20 20 20 16 16 16 19 19 19 13 13 13 25 25 25 26 26 26 12 12 12 25 25 25 26 26 26 11 11 11 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 12 12 12 31 31 31 32 32 32 9 9 37 37 38 38 9 9 39 39 40 40 10 10 41 41 42 42 10 10 43 43 44 44 1 1 2 2 3 3 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 22 22 23 23 24 24 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 5 17 6 18 7 19 8 20 13 33 34 13 33 34 21 37 38 21 37 38 22 39 40 22 39 40 14 35 36 14 35 36 23 41 42 23 41 42 24 43 44 24 43 44 14 27 28 14 27 28 14 27 28 15 29 30 15 29 30 15 29 30 16 31 32 16 31 32 16 31 32 9 33 34 9 33 34 9 33 34 10 35 36 10 35 36 10 35 36 1 5 1 5 1 5 2 6 2 6 2 6 3 7 3 7 3 7 4 8 4 8 4 8 0.7351 178.8533 0.7362 178.852 0.7363 178.8492 0.743 178.8637 156.1026 -80.1264 37.8975 -81.4013 42.3697 160.3936 -77.309 44.6303 166.097 160.0006 -78.0601 43.4066 157.3075 -80.921 40.4895 -80.0015 41.77 163.1806 -78.3593 163.0091 44.4548 159.1441 40.5125 -78.0418 157.3479 40.5658 -80.9674 -80.0015 163.2164 41.6832 -77.3536 166.0522 44.5742 160.0007 43.4066 -78.0714 -178.7357 -56.6194 59.4101 -57.3668 64.7495 -179.2209 59.8859 -177.9977 -61.9682 -178.5447 60.2694 -55.9947 60.1692 -61.0167 -177.2809 -57.3641 -178.55 65.1858 -176.8065 57.7096 -57.1569 61.7553 -63.7285 -178.5951 -54.9879 179.5283 64.6618 -179.125 56.7869 -58.3978 -58.1569 177.755 62.5703 59.7837 -64.3044 -179.4891 -60.4171 60.818 175.9801 63.9085 -174.8564 -59.6943 179.5698 -59.1951 55.967 151.7441 -30.1508 29.1093 -152.7856 -87.6599 90.4453 151.7406 -30.1567 29.2814 -152.6159 -86.8536 91.2491 151.7422 -30.1581 -86.5696 91.5301 29.37 -152.5303 151.739 -30.1535 -87.6477 90.4599 29.0999 -152.7926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 94104 LenC2= 14288 LenP2D= 43177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.46D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00123 0.00272 0.00352 0.00362 0.00377 0.00417 0.00677 0.00717 0.00738 0.00805 0.00830 0.00868 0.00972 0.01043 0.01909 0.02058 0.02240 0.02248 0.02249 0.02252 0.03054 0.03449 0.03503 0.03534 0.03608 0.04083 0.04110 0.04208 0.04248 0.04340 0.04785 0.04797 0.04816 0.04846 0.04912 0.05105 0.05194 0.05300 0.05557 0.05623 0.06421 0.06481 0.06538 0.06585 0.08176 0.08363 0.08367 0.08535 0.09489 0.09606 0.10082 0.10237 0.10368 0.10444 0.12132 0.12208 0.12227 0.12340 0.12963 0.13018 0.13330 0.13686 0.13721 0.13850 0.15755 0.16005 0.16006 0.16042 0.17893 0.19253 0.19506 0.19848 0.20602 0.21667 0.21844 0.21881 0.21961 0.22041 0.22746 0.23151 0.23594 0.24550 0.24570 0.24965 0.24997 0.25054 0.25187 0.25749 0.27593 0.29260 0.29313 0.29461 0.29550 0.29795 0.29896 0.32080 0.32402 0.33059 0.33090 0.33863 0.33919 0.33935 0.33945 0.33980 0.33996 0.34015 0.34038 0.34049 0.34061 0.34066 0.34089 0.34130 0.34136 0.34168 0.34224 0.34254 0.34357 0.34452 0.35306 0.36446 0.37063 0.37284 0.38447 0.41132 0.44285 0.47222 0.51160 0.51198 0.51217 0.51223 0.53326 0.53520 0.53573 0.92428 0.93423 0.93431 0.93797 RFO step: Lambda=-2.06369215D-07. 1 2 3 0.00146270 0.00000125 0.00000000 0.00000068 0.00000005 0.00000005 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2.65955 1.88088 2.65281 1.88152 2.65169 1.88151 2.65794 1.88090 2.35577 2.35856 2.35832 2.35634 2.81345 2.77449 2.77169 2.81308 2.77144 2.77499 2.91867 2.92119 2.09886 2.10024 2.91754 2.09100 2.09480 2.91505 2.08949 2.09622 2.92045 2.09813 2.09727 2.11845 2.08527 2.08495 2.11802 2.87914 2.11689 2.08690 2.88146 2.12216 2.08378 2.88199 2.08397 2.12137 2.87993 2.08668 2.11706 1.90159 1.90750 1.90877 1.90299 1.99886 1.97063 1.98026 1.97221 1.99096 1.98014 1.96788 1.91048 1.90990 1.90304 1.91341 1.85574 1.96658 1.92222 1.91959 1.90540 1.90352 1.84228 1.95527 1.92285 1.89664 1.88514 1.93724 1.86464 1.98005 1.91264 1.91621 1.93699 1.87056 1.84181 1.97686 1.94410 1.87239 1.91534 1.87981 1.87065 1.98509 1.86618 1.93998 1.88202 1.91174 1.87414 1.97815 1.99005 1.90488 1.86828 1.84948 1.86459 1.99518 1.98715 1.90568 1.85791 1.86523 1.84291 1.99386 1.90586 1.98783 1.86385 1.86053 1.84204 1.98245 1.90622 1.98683 1.84912 1.86670 1.86400 2.12932 1.90314 2.25072 2.13052 1.90968 2.24264 2.13228 1.90907 2.24152 2.12914 1.90185 2.25218 -0.02587 3.11928 0.00470 -3.11106 0.00142 -3.11549 -0.02701 3.11970 2.69273 -1.42133 0.62078 -1.28828 0.88084 2.92296 -1.18308 0.96031 3.04352 2.80255 -1.33725 0.74596 2.79269 -1.34975 0.70473 -1.17918 0.96157 3.01605 -1.21029 2.99748 0.95709 2.77700 0.70159 -1.33881 2.80574 0.72029 -1.33364 -1.17620 3.02153 0.96760 -1.19117 3.03230 0.95097 2.79998 0.74026 -1.34107 -3.09881 -0.96673 1.05661 -0.97728 1.15480 -3.10505 1.04999 -3.10111 -1.07777 -3.11249 1.07170 -0.96567 1.04495 -1.05405 -3.09142 -0.98009 -3.07908 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0.00020 0.00030 0.00025 0.00010 0.00021 0.00015 0.00038 0.00037 0.00041 0.00034 0.00032 0.00036 0.00039 0.00037 0.00041 0.00087 0.00063 0.00077 0.00075 0.00051 0.00065 0.00087 0.00063 0.00077 -0.00025 -0.00042 -0.00052 -0.00013 -0.00030 -0.00041 -0.00030 -0.00047 -0.00058 0.00014 -0.00010 0.00022 0.00036 0.00012 0.00044 0.00031 0.00007 0.00039 -0.00024 -0.00008 -0.00014 0.00002 -0.00039 -0.00023 0.00081 0.00150 0.00095 0.00165 0.00082 0.00152 0.00087 0.00033 0.00066 0.00011 0.00074 0.00020 -0.00019 -0.00139 -0.00043 -0.00162 -0.00019 -0.00138 0.00002 0.00002 -0.00004 0.00002 -0.00001 0.00002 0.00003 0.00002 0.00000 0.00007 0.00007 0.00001 0.00019 -0.00006 -0.00002 0.00026 0.00015 0.00020 -0.00002 -0.00006 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00002 -0.00008 0.00000 -0.00001 -0.00008 0.00001 0.00000 -0.00003 0.00005 -0.00007 0.00001 -0.00002 0.00000 -0.00003 -0.00004 -0.00004 0.00000 0.00002 -0.00002 -0.00007 -0.00007 -0.00005 -0.00003 -0.00006 0.00019 0.00000 0.00026 -0.00023 -0.00039 0.00006 0.00003 0.00001 -0.00005 0.00001 0.00004 -0.00004 0.00001 0.00005 0.00003 0.00005 -0.00005 -0.00010 0.00019 0.00007 0.00001 -0.00015 -0.00011 -0.00002 -0.00001 0.00009 -0.00008 0.00009 -0.00003 -0.00006 -0.00017 -0.00004 -0.00002 0.00021 0.00009 -0.00006 0.00001 -0.00018 -0.00013 0.00005 0.00015 0.00011 -0.00026 0.00014 -0.00007 0.00001 0.00008 0.00012 -0.00004 0.00004 -0.00006 -0.00008 0.00006 0.00009 0.00021 -0.00020 0.00000 -0.00010 -0.00003 0.00010 -0.00011 -0.00010 -0.00001 0.00002 0.00004 0.00019 0.00004 0.00004 -0.00008 -0.00003 0.00002 -0.00003 -0.00011 -0.00003 0.00016 -0.00002 0.00001 0.00002 -0.00036 -0.00010 -0.00057 0.00084 0.00049 -0.00057 0.00062 -0.00126 -0.00231 -0.00220 -0.00231 -0.00174 -0.00163 -0.00174 0.00017 0.00010 0.00029 -0.00026 -0.00034 -0.00015 0.00005 -0.00005 0.00004 0.00058 0.00047 0.00057 0.00067 0.00073 0.00078 0.00119 0.00125 0.00130 0.00083 0.00096 0.00097 0.00009 0.00022 0.00023 -0.00042 -0.00030 -0.00047 0.00024 0.00036 0.00020 0.00028 0.00038 0.00031 0.00031 0.00042 0.00035 0.00024 0.00035 0.00027 0.00043 0.00045 0.00042 0.00039 0.00041 0.00038 0.00042 0.00043 0.00041 0.00093 0.00075 0.00083 0.00083 0.00065 0.00073 0.00094 0.00077 0.00084 -0.00018 -0.00016 -0.00025 -0.00008 -0.00005 -0.00014 -0.00025 -0.00023 -0.00031 0.00034 0.00015 0.00039 0.00052 0.00033 0.00056 0.00047 0.00028 0.00051 -0.00067 -0.00038 -0.00068 -0.00040 -0.00086 -0.00057 0.00019 0.00171 0.00023 0.00175 0.00014 0.00166 0.00098 -0.00016 0.00079 -0.00035 0.00085 -0.00029 0.00006 -0.00199 -0.00012 -0.00217 0.00012 -0.00193 2.65957 1.88090 2.65277 1.88154 2.65167 1.88153 2.65797 1.88092 2.35578 2.35863 2.35839 2.35635 2.81364 2.77443 2.77167 2.81333 2.77159 2.77519 2.91865 2.92113 2.09887 2.10024 2.91755 2.09100 2.09481 2.91502 2.08948 2.09624 2.92037 2.09813 2.09727 2.11838 2.08529 2.08495 2.11799 2.87920 2.11681 2.08691 2.88144 2.12217 2.08375 2.88195 2.08393 2.12137 2.87995 2.08666 2.11699 1.90152 1.90744 1.90874 1.90293 1.99905 1.97062 1.98052 1.97198 1.99057 1.98020 1.96791 1.91049 1.90985 1.90304 1.91345 1.85570 1.96659 1.92227 1.91962 1.90546 1.90347 1.84218 1.95545 1.92293 1.89665 1.88499 1.93713 1.86463 1.98004 1.91273 1.91613 1.93708 1.87053 1.84175 1.97668 1.94406 1.87237 1.91554 1.87990 1.87058 1.98510 1.86599 1.93986 1.88206 1.91189 1.87425 1.97789 1.99019 1.90480 1.86829 1.84956 1.86470 1.99515 1.98719 1.90562 1.85784 1.86529 1.84300 1.99407 1.90566 1.98783 1.86375 1.86050 1.84213 1.98234 1.90613 1.98682 1.84913 1.86674 1.86418 2.12936 1.90318 2.25064 2.13049 1.90971 2.24261 2.13217 1.90904 2.24169 2.12912 1.90186 2.25220 -0.02624 3.11918 0.00413 -3.11022 0.00191 -3.11605 -0.02639 3.11844 2.69042 -1.42353 0.61848 -1.29002 0.87921 2.92121 -1.18290 0.96041 3.04381 2.80229 -1.33759 0.74581 2.79275 -1.34980 0.70477 -1.17860 0.96204 3.01661 -1.20962 2.99821 0.95787 2.77819 0.70284 -1.33751 2.80657 0.72124 -1.33268 -1.17611 3.02175 0.96783 -1.19159 3.03199 0.95051 2.80022 0.74062 -1.34087 -3.09853 -0.96634 1.05692 -0.97697 1.15522 -3.10470 1.05023 -3.10076 -1.07750 -3.11207 1.07214 -0.96525 1.04534 -1.05364 -3.09103 -0.97967 -3.07865 1.16714 -3.09225 1.01516 -1.00008 1.04929 -1.12648 3.14146 -0.95541 -3.13119 1.13675 -3.07747 1.02105 -1.00987 -0.95655 -3.14121 1.11105 1.08196 -1.10271 -3.13363 -0.99354 1.07261 3.10714 1.16903 -3.04801 -1.01348 -3.11146 -1.04532 0.98921 -3.12209 0.02368 0.95177 -2.18566 -1.03374 2.11202 -2.90615 0.26494 1.16757 -1.94452 -0.79569 2.37540 -2.92182 0.24530 -0.81307 2.35405 1.14972 -1.96633 -3.12495 0.02018 -1.03268 2.11245 0.95134 -2.18671 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000018 0.006995 0.001463 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.173385e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 45 22 46 23 47 24 48 21 22 23 24 15 17 18 16 19 20 12 13 25 26 14 27 28 15 29 30 16 31 32 33 34 35 36 21 37 38 22 39 40 23 41 42 24 43 44 1.4074 0.9953 1.4038 0.9957 1.4032 0.9957 1.4065 0.9953 1.2466 1.2481 1.248 1.2469 1.4888 1.4682 1.4667 1.4886 1.4666 1.4685 1.5445 1.5458 1.1107 1.1114 1.5439 1.1065 1.1085 1.5426 1.1057 1.1093 1.5454 1.1103 1.1098 1.121 1.1035 1.1033 1.1208 1.5236 1.1202 1.1043 1.5248 1.123 1.1027 1.5251 1.1028 1.1226 1.524 1.1042 1.1203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 21 22 23 24 15 15 17 16 16 19 12 12 12 13 13 25 11 11 11 14 14 27 11 11 11 15 15 29 12 12 12 16 16 31 9 9 9 13 13 33 10 10 10 14 14 35 9 9 9 21 21 37 9 9 9 22 22 39 10 10 10 23 23 41 10 10 10 24 24 43 1 1 5 2 2 6 3 3 7 4 4 8 1 2 3 4 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 45 46 47 48 17 18 18 19 20 20 13 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 16 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 21 37 38 37 38 38 22 39 40 39 40 40 23 41 42 41 42 42 24 43 44 43 44 44 5 17 17 6 18 18 7 19 19 8 20 20 108.9529 109.2914 109.3645 109.0332 114.5262 112.9087 113.4607 112.9995 114.0739 113.4537 112.7514 109.4627 109.4294 109.0359 109.6304 106.3259 112.6768 110.1352 109.9844 109.1716 109.0637 105.5547 112.0285 110.1715 108.6694 108.0107 110.9959 106.8362 113.4483 109.5862 109.7909 110.9815 107.1752 105.5282 113.2655 111.389 107.2798 109.7407 107.7053 107.1803 113.7374 106.924 111.1527 107.8316 109.5347 107.3803 113.3397 114.0213 109.1414 107.0446 105.9676 106.8329 114.3155 113.8553 109.1875 106.4506 106.8699 105.5908 114.2395 109.1979 113.8944 106.7907 106.6005 105.5409 113.586 109.2185 113.8372 105.9466 106.9541 106.7992 122.0011 109.0418 128.9566 122.0696 109.4168 128.494 122.1706 109.3818 128.4298 121.9909 108.9682 129.0401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 45 45 46 46 47 47 48 48 17 17 17 18 18 18 15 15 15 18 18 18 15 15 15 17 17 17 19 19 19 20 20 20 16 16 16 20 20 20 16 16 16 19 19 19 13 13 13 25 25 25 26 26 26 12 12 12 25 25 25 26 26 26 11 11 11 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 12 12 12 31 31 31 32 32 32 9 9 37 37 38 38 9 9 39 39 40 40 10 10 41 41 42 42 10 10 43 43 44 1 1 2 2 3 3 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 21 21 22 22 23 23 24 24 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 5 17 6 18 7 19 8 20 13 33 34 13 33 34 21 37 38 21 37 38 22 39 40 22 39 40 14 35 36 14 35 36 23 41 42 23 41 42 24 43 44 24 43 44 14 27 28 14 27 28 14 27 28 15 29 30 15 29 30 15 29 30 16 31 32 16 31 32 16 31 32 9 33 34 9 33 34 9 33 34 10 35 36 10 35 36 10 35 36 1 5 1 5 1 5 2 6 2 6 2 6 3 7 3 7 3 7 4 8 4 8 4 -1.4824 178.7218 0.2694 -178.2504 0.0816 -178.5042 -1.5477 178.7455 154.2823 -81.4364 35.5683 -73.8128 50.4685 167.4732 -67.7854 55.0216 174.3807 160.5743 -76.6187 42.7404 160.0095 -77.3347 40.3781 -67.5619 55.0938 172.8067 -69.3446 171.743 54.8371 159.1103 40.1979 -76.708 160.757 41.2693 -76.4121 -67.3914 173.1209 55.4394 -68.2488 173.7379 54.4867 160.4269 42.4137 -76.8375 -177.5489 -55.3893 60.5392 -55.9942 66.1654 -177.9061 60.1602 -177.6803 -61.7518 -178.3328 61.4038 -55.3288 59.871 -60.3924 -177.1251 -56.1548 -176.4183 66.8491 -177.2262 58.1213 -57.348 60.0726 -64.5799 179.9508 -54.7953 -179.4478 65.0829 -176.3153 58.5112 -57.8474 -54.8016 -179.9751 63.6663 62.0061 -63.1674 -179.5259 -56.9452 61.4474 178.0039 66.9506 -174.6568 -58.1003 -178.3009 -59.9083 56.6482 -178.8441 1.3785 54.5712 -125.2061 -59.1798 121.0429 -166.5208 15.0818 66.884 -111.5134 -45.5973 136.0054 -167.4643 14.0639 -46.631 134.8972 65.8257 -112.6461 -179.0495 1.2707 -59.1616 121.1586 54.501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.1583999999998 AuxInfo=1/0/N:11,12,13,14,15,16,17,18,19,20,21,22,23,24,9,10,1,5,2,6,3,7,4,8/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,19,21,23)(18,20,22,24)/CRV:11.3,12.3,13.3,14.3,18.1,20.1,22.1,24.1/rA:48OOOOO1O1O1O1NNCCCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s12;s9s13;s10s14;s9;s9;s10;s10;s1s5s17;s2s6s18;s3s7s19;s4s8s20;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.200159 0.000000 10.581895 12.431377 0.000000 12.173413 10.751252 6.200768 0.000000 2.272120 5.538524 9.090745 10.436321 0.000000 5.291376 2.272008 10.722039 9.722629 3.917433 0.000000 8.987775 10.275762 2.272100 5.291172 7.263115 8.520736 0.000000 9.983895 8.828220 5.538739 2.272085 8.184698 7.606872 3.917080 0.000000 3.577265 3.577197 9.587744 9.407632 2.749493 2.749556 7.624720 7.273475 0.000000 9.760021 10.151560 3.576980 3.576806 8.278499 8.878912 2.749320 2.749355 7.726176 0.000000 6.000643 6.715230 6.755474 6.766875 5.061100 5.844887 5.186802 4.942470 3.808654 4.415136 0.000000 7.327978 7.541265 5.762374 5.279949 6.086454 6.536800 4.205886 3.557363 4.977447 2.983448 1.530403 0.000000 5.172307 5.319267 7.531895 7.237674 3.980601 4.316279 5.651112 5.178663 2.451009 5.334035 1.531108 2.526516 0.000000 8.354737 8.969992 5.283106 5.208853 7.306727 8.050824 4.308320 4.030938 6.323525 2.449666 2.559552 1.531939 3.908866 0.000000 3.955459 4.769734 8.707863 8.749868 3.316829 4.053984 6.910011 6.702804 1.458028 6.742604 2.523653 3.883670 1.527830 5.082968 0.000000 9.713679 9.917304 4.769975 3.955091 8.468834 8.934363 4.054947 3.317715 7.532530 1.459097 3.925217 2.555632 5.081715 1.528271 6.406085 0.000000 2.386321 3.974139 10.478627 10.810610 2.410392 3.363690 8.609913 8.653856 1.464118 8.919019 4.888930 6.193071 3.713705 7.435830 2.402673 8.734849 0.000000 4.770945 2.386457 10.506598 9.457194 4.079393 2.410467 8.476252 7.441552 1.463932 8.261751 4.442952 5.465625 3.100588 6.838549 2.402506 7.948016 2.402654 0.000000 9.908980 11.104204 2.386494 4.770768 8.530116 9.705952 2.410360 4.079100 8.364889 1.463602 5.020575 3.830759 6.042363 3.064701 7.317472 2.402543 9.410872 9.096272 0.000000 11.002185 10.852198 3.974472 2.386358 9.379891 9.586681 3.363475 2.410457 8.762139 1.463577 5.652328 4.144448 6.416775 3.722951 7.895391 2.402645 10.032037 9.160536 2.402504 0.000000 1.357259 5.201697 9.891646 11.033785 1.224564 4.052250 8.118751 8.817232 2.411082 8.845256 5.146731 6.385355 4.101796 7.561170 3.013669 8.845553 1.503690 3.688808 9.133656 10.008936 0.000000 5.279766 1.357177 11.158940 9.906902 4.326600 1.224556 9.008747 7.865414 2.411087 9.043698 5.628638 6.462286 4.159211 7.926872 3.677490 8.899648 3.041702 1.503824 9.921803 9.806561 4.134538 0.000000 9.701503 11.160698 1.357374 5.279784 8.146967 9.517949 1.224467 4.326371 8.402641 2.410727 5.533455 4.467937 6.276868 4.133533 7.526517 3.677930 9.380147 9.248814 1.503737 3.041637 8.915215 9.910874 0.000000 10.928647 9.978200 5.202066 1.357314 9.196757 8.806161 4.051919 1.224484 8.322403 2.410682 5.612988 4.114106 6.101568 4.138008 7.624742 3.013876 9.686052 8.519480 3.688559 1.503760 9.817502 9.026132 4.134398 0.000000 5.599394 7.348969 6.404771 7.390040 4.818280 6.344088 5.022683 5.576227 4.103892 4.598768 1.096601 2.160080 2.162507 2.784536 2.764873 4.226990 4.934356 5.010592 4.881201 5.966026 4.918203 6.200010 5.302146 6.163424 0.000000 6.348186 6.778209 7.559794 7.167242 5.721772 6.268636 6.134552 5.543086 4.099308 4.996291 1.096567 2.158479 2.163418 2.802148 2.743634 4.205074 5.115320 4.509609 5.647764 6.193856 5.593910 5.842700 6.358913 6.130240 1.765603 0.000000 7.255383 7.677849 5.053023 5.088037 5.758566 6.373463 3.258927 3.139476 5.066614 2.667878 2.146716 1.096642 2.720535 2.163671 4.150497 2.817730 6.265057 5.691512 3.429295 3.801957 6.259860 6.505843 3.727988 3.799446 2.503917 3.054300 0.000000 7.866119 7.175101 6.439464 4.760840 6.559029 6.342366 4.796807 3.098113 5.095171 3.289814 2.154952 1.097232 2.752517 2.157115 4.160310 2.757112 6.435843 5.292864 4.431579 4.139206 6.827401 6.208386 5.108480 3.748412 3.061668 2.492737 1.761790 0.000000 5.078539 5.576557 6.978862 7.113506 3.484501 4.137211 4.974431 4.923903 2.687656 5.155880 2.158626 2.763049 1.097748 4.186242 2.160498 5.210313 3.870392 3.548893 5.775360 6.199028 3.927202 4.296620 5.753737 5.906422 2.494466 3.066350 2.499619 3.103443 0.000000 5.938319 4.824341 8.009169 6.814593 4.679652 4.030971 6.047077 4.815648 2.721510 5.459944 2.148231 2.717452 1.095537 4.163684 2.177213 5.145758 4.146099 2.835337 6.391447 6.358228 4.785234 3.785577 6.694243 5.804631 3.057279 2.512023 2.999317 2.485503 1.761779 0.000000 8.075425 9.456337 4.821010 5.990953 7.143220 8.421912 4.104121 4.782432 6.508891 2.760655 2.788054 2.161267 4.199176 1.095266 5.210858 2.185033 7.469625 7.223376 2.824154 4.177665 7.410995 8.344672 3.812525 4.853188 2.563881 3.129837 2.516688 3.062803 4.370317 4.699615 0.000000 8.592640 9.026183 6.264260 5.737339 7.769046 8.370183 5.403552 4.763163 6.499225 3.381394 2.767245 2.148710 4.191604 1.097773 5.186682 2.137236 7.579383 6.884857 3.994665 4.507302 7.861239 8.086806 5.174147 4.830109 3.082004 2.559699 3.059104 2.499910 4.713935 4.365779 1.747348 0.000000 4.461512 4.879355 9.344144 9.073521 4.260427 4.663362 7.649201 7.168554 2.122693 7.140520 2.757819 4.178240 2.177261 5.211543 1.098184 6.584940 2.843897 2.549203 7.761373 8.297476 3.728177 4.019098 8.152911 8.022644 3.090635 2.521155 4.691387 4.356304 3.079410 2.558819 5.399728 5.080788 0.000000 3.334074 5.640851 8.405200 9.209191 2.941754 4.755693 6.755653 7.152834 2.116005 6.826888 2.706324 4.132045 2.123775 5.158751 1.097820 6.556397 2.512573 3.342904 7.184770 8.087766 2.620773 4.514584 7.323539 8.006400 2.488649 3.031876 4.308159 4.659045 2.465310 3.052048 5.052264 5.321045 1.754646 0.000000 10.094225 9.615632 5.650561 3.353708 8.805600 8.788223 4.750222 2.932823 7.580946 2.121382 4.169182 2.769430 5.172749 2.127098 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5.928968 7.174120 4.612805 8.476417 3.424912 9.751179 1.104340 2.581747 10.225408 11.016139 2.113427 2.634633 10.267181 10.825905 6.024383 6.184844 7.204716 7.370660 4.623786 4.897431 8.531845 8.670662 3.873395 3.612566 9.882820 10.648092 1.786312 0.000000 5.065953 2.669652 10.730100 10.822136 4.972572 3.122275 10.208381 8.531351 2.178226 9.117223 5.047080 6.173658 3.831786 7.465137 2.927467 8.655707 2.750046 1.123000 9.777362 10.077042 4.240205 2.134477 10.139650 9.620458 5.600525 4.931592 6.531305 6.006962 4.391515 3.561875 7.845047 7.411600 2.721183 3.805280 8.509713 9.549256 2.782126 2.853575 0.000000 5.745824 2.500854 9.429291 9.137735 4.912567 3.228620 8.668684 6.877291 2.104824 7.647245 4.057088 4.876126 2.711143 6.298461 2.567292 7.321290 3.392255 1.102689 8.402347 8.501744 4.592137 2.125281 8.708434 7.970770 4.803605 4.174500 5.116567 4.584223 3.165790 2.111069 6.795062 6.402921 2.736214 3.630712 7.119823 8.300860 3.843228 3.639754 1.772763 0.000000 9.584307 10.251355 2.506084 5.745915 7.393372 10.013683 3.223096 4.920525 7.746965 2.104914 4.340261 3.387183 5.439010 2.656698 6.605452 2.574735 8.704117 8.561772 1.102789 3.392791 8.369960 9.572849 2.124549 4.595591 4.021134 5.005259 3.012654 4.204491 5.215226 5.952239 2.093958 3.607432 7.067456 6.376819 3.628226 2.804184 9.149003 9.596146 9.257645 8.016857 0.000000 11.337646 11.613963 2.661970 5.065979 9.121497 11.526548 3.129718 4.979606 9.380339 2.178250 5.891026 4.700981 6.994258 3.770331 8.257552 2.921455 10.406549 10.087751 1.122582 2.752866 10.109249 11.051314 2.136424 4.244141 5.709431 6.461048 4.344358 5.261047 6.774155 7.352659 3.481134 4.579141 8.676022 8.105371 3.825864 2.734072 10.867108 11.270687 10.789607 9.444959 1.771920 0.000000 11.928024 10.779800 3.948279 2.582215 9.671633 10.992696 2.318618 3.155288 9.405426 2.107891 6.387923 4.911995 7.064671 4.633314 8.558854 3.420729 10.643907 9.791443 2.580947 1.104224 10.580250 10.484540 2.631014 2.113421 6.629366 7.053920 4.331339 4.957176 6.726639 7.049103 4.950220 5.513557 9.059194 8.720770 3.619734 3.834000 11.273185 11.319476 10.596865 8.981241 3.638969 2.855017 0.000000 12.595750 11.363991 4.900164 2.566793 10.419284 11.788474 3.887990 3.198601 9.937017 2.177420 6.504835 4.996216 7.452117 4.281574 8.910826 2.769890 11.202131 10.263394 2.916676 1.120298 11.248368 11.132680 3.733232 2.138540 6.795500 6.919646 4.794198 4.954911 7.368554 7.393597 4.713280 4.882998 9.208431 9.099768 2.813653 2.769485 11.685613 11.963261 10.926887 9.395451 3.843689 2.784658 1.785901 0.000000 0.995318 7.360158 10.089210 13.420742 2.394216 5.412735 10.590035 11.466153 4.453627 10.586451 6.923996 8.213429 6.103313 9.181563 4.968927 10.538599 3.260972 5.662436 10.396410 11.865876 1.970098 5.970847 10.282483 12.112380 6.430488 7.332317 8.091872 8.834274 5.857357 6.902672 8.803566 9.488302 5.563293 4.282905 11.015149 11.257697 3.497273 3.489808 5.990558 6.531984 9.572929 11.316871 12.033850 12.759826 0.000000 6.920684 0.995657 11.987531 11.238264 6.772087 2.398325 10.917005 9.198836 4.458928 10.457603 7.402155 8.044013 5.935784 9.543848 5.654222 10.378414 5.001304 3.266321 11.238934 11.073769 6.191130 1.971178 11.247477 10.312514 8.076645 7.617981 8.038916 7.639137 5.971707 5.342595 10.061671 9.745746 5.920934 6.524551 10.075601 11.430770 5.566097 4.383403 3.557372 3.447818 10.993364 12.331538 11.372187 12.050549 7.737504 0.000000 10.462573 11.624446 0.995655 6.910926 8.183761 10.934776 2.400673 6.774103 9.273771 4.459314 6.888447 6.083108 7.439404 5.922442 8.530718 5.660298 10.056366 10.208440 3.266355 4.995825 9.371215 10.841774 1.971506 6.187126 6.461503 7.828007 5.203075 6.812601 6.735070 7.996068 5.400454 6.970019 9.316321 8.180296 6.518165 5.957754 10.752870 10.758874 11.123472 9.805093 3.450562 3.553927 4.374921 5.559571 10.207035 12.154855 0.000000 13.349867 10.386552 7.352494 0.995327 11.302243 11.277615 5.407438 2.394709 10.151317 4.457258 7.581867 6.119104 7.974095 6.176088 9.492151 4.968955 11.576121 10.025164 5.663341 3.260553 11.942973 10.554037 5.967132 1.970299 8.267642 7.981514 5.874550 5.492255 7.872944 7.461777 6.994250 6.683268 9.793723 10.027836 4.290374 5.494148 12.173352 12.091605 10.706341 9.008515 6.534621 5.992018 3.488498 3.494269 13.683343 10.906129 7.729632 0.000000 0.2846058 0.0751031 0.0668427 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= 273 273 273 273 273 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 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= 18528 NPrTT= 94104 LenC2= 14010 LenP2D= 42122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.55D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 271 271 271 271 271 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1256.92385423562 -1257.10786458789 -0.184010352271 -1257.21776584293 -0.109901255034 -1256.28749840639 0.930267436537 -1257.54414215882 -1.256643752434 -1257.60329731344 -0.059155154611 -1257.60735095329 -0.004053639852 -1257.60742128707 -0.000070333782 -1257.60744694157 -0.000025654498 -1257.60745674321 -0.000009801646 -1257.60737443824 0.000082304970 -1257.60737592482 -0.000001486573 -1257.60737509332 0.000000831494 -1257.60737619900 -0.000001105675 -1257.60737623887 -0.000000039873 -1257.60737623906 -0.000000000191 -1257.60737623914 -0.000000000080 -1257.60737623919 -0.000000000053 -1257.60737624 18 1.253643184894e+03 -7.136345259871e+03 2.530927281314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270934 IEndB= 270934 NGot= 402653184 MDV= 402482123 LenX= 402482123 LenY= 402398738 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. 7.10490061e-01 3.94565194e-02 1.68435368e+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 47 48 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021601344 -0.015209612 0.023412025 -0.020021502 0.019758780 0.021684452 0.028385807 -0.018315815 0.006967843 0.030091472 0.015322075 0.007291278 0.021890069 -0.009687139 -0.027973992 0.003873130 -0.005940255 -0.036497150 -0.024796781 0.005754041 -0.027850654 -0.034560162 0.008623702 -0.010803276 -0.007760858 0.005574963 0.006147707 0.009609621 -0.004926944 0.002441984 0.003818673 0.005129469 -0.001593841 0.000603150 -0.005082640 -0.001785086 0.004527802 -0.005077465 0.006641468 -0.005969582 0.005180327 0.005470476 0.017604784 -0.002997075 -0.008238986 -0.017261609 -0.000357830 0.006792086 0.002016455 0.000711793 -0.001787227 -0.004941218 -0.002398888 -0.004146564 0.002943276 0.001919779 -0.006517403 -0.002713719 -0.000042524 -0.000672339 0.000803596 0.015884930 0.000877269 0.010589771 -0.008115014 0.007692922 -0.003153776 0.007314825 0.011958175 0.001332258 -0.015036446 0.001106437 -0.000273527 -0.008714976 0.000984124 -0.002427731 0.001583688 0.009427364 0.004008531 0.000890440 -0.005508255 0.000516767 0.007494440 -0.001611584 -0.002608119 -0.001268357 -0.004583603 -0.000645550 0.008264473 -0.001391941 0.001554049 -0.008928560 -0.000591232 -0.000949267 0.001436870 0.008887098 -0.001105337 0.004024384 0.013772345 -0.003085758 -0.005897414 -0.002380282 0.000737351 0.005733553 -0.004703804 0.010268389 -0.002891945 0.009649285 -0.007469577 -0.004141580 0.009930859 -0.004190817 0.005498820 -0.002191151 -0.007030227 0.006322257 0.009462741 0.007633290 -0.001037841 0.002940806 -0.004812594 0.001147104 0.007140285 0.010958524 -0.005980167 0.003902341 0.002353454 -0.005509764 -0.004020692 0.011501795 0.004271430 0.004089687 0.002659652 -0.008195533 -0.007754288 -0.002380886 0.004059541 -0.010774878 -0.003914404 -0.004275649 -0.010238674 -0.006607323 0.008127751 -0.005054155 0.036497150 0.010297026 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1257.64854440016 -1257.64856382756 -0.000019427397 -1257.64856371849 0.000000109069 -1257.64856397878 -0.000000260292 -1257.64856398656 -0.000000007779 -1257.64856399490 -0.000000008336 -1257.64856399512 -0.000000000222 -1257.64856399518 -0.000000000060 -1257.64856400 8 1.251948926144e+03 -7.025407195952e+03 2.476244420331e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270934 IEndB= 270934 NGot= 402653184 MDV= 402482123 LenX= 402482123 LenY= 402398738 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 O 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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 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 O 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13237 0.85937 0.95407 0.89141 1.15875 1.03354 1.25040 0.39419 0.24906 0.49631 1.13237 0.85937 0.95448 0.88974 1.22383 1.05145 1.16800 0.46236 0.28215 0.39351 1.13237 0.85937 0.95434 0.88968 1.26699 1.05856 1.11818 0.51624 0.28931 0.33186 1.13237 0.85937 0.95407 0.89136 1.17627 1.03047 1.23630 0.41265 0.24464 0.48105 1.13255 0.85914 0.97885 0.85336 1.09809 1.25072 1.02469 0.27281 0.40147 0.35190 1.13255 0.85915 0.97829 0.85603 1.04981 1.22804 1.09605 0.34511 0.39016 0.29359 1.13255 0.85915 0.97844 0.85612 1.01482 1.21846 1.14032 0.37325 0.38058 0.27364 1.13255 0.85914 0.97815 0.85495 1.07279 1.25332 1.04789 0.24899 0.39986 0.37803 1.15932 0.83097 0.82326 0.75321 0.94859 0.88639 1.19506 0.10080 0.03843 0.37110 1.15932 0.83099 0.82341 0.75284 1.12794 0.89049 1.01175 0.29369 0.05098 0.17165 1.17430 0.81422 0.72185 0.62500 0.86379 0.90321 0.88607 0.05358 0.17264 0.14197 1.17428 0.81423 0.72343 0.61983 0.84785 0.90997 0.90274 0.02759 0.17897 0.15379 1.17429 0.81419 0.72506 0.61699 0.84967 0.90535 0.90420 0.05024 0.18723 0.17143 1.17431 0.81418 0.72370 0.63038 0.85594 0.89909 0.89824 0.05160 0.19626 0.19073 1.17435 0.81417 0.73047 0.64503 0.82827 0.94468 0.85233 0.04499 0.18933 0.13154 1.17435 0.81416 0.72887 0.65621 0.89370 0.94622 0.78448 0.13314 0.18097 0.05637 1.17425 0.81416 0.73139 0.65875 0.87627 0.84094 0.95074 0.13100 0.06970 0.18975 1.17425 0.81417 0.73178 0.65097 0.93931 0.83581 0.89100 0.17180 0.06769 0.14254 1.17425 0.81418 0.73146 0.65101 0.95466 0.83674 0.87518 0.20383 0.06615 0.11599 1.17425 0.81417 0.73133 0.65772 0.87309 0.83891 0.95629 0.12819 0.06641 0.18479 1.17472 0.81393 0.81448 0.22874 0.79823 0.88247 0.72891 0.06966 0.12649 0.17474 1.17472 0.81392 0.81435 0.22794 0.76708 0.78519 0.85773 0.16713 0.06936 0.13291 1.17472 0.81392 0.81418 0.22747 0.70105 0.78457 0.92546 0.18489 0.06806 0.11667 1.17472 0.81393 0.81463 0.22939 0.80772 0.88839 0.71354 0.07645 0.12594 0.16989 0.51359 0.29598 0.51376 0.30761 0.51153 0.26119 0.51205 0.28146 0.51054 0.25094 0.51592 0.29801 0.51609 0.28946 0.51264 0.27980 0.51274 0.30861 0.51504 0.25353 0.51439 0.25083 0.51325 0.29924 0.50441 0.27104 0.50282 0.20296 0.50333 0.27050 0.50814 0.22588 0.50855 0.22021 0.50331 0.26704 0.50287 0.20279 0.50416 0.27151 0.47326 0.14782 0.47221 0.14575 0.47181 0.14455 0.47299 0.14706 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.419491 -0.417268 -0.416919 -0.418553 -0.223585 -0.228774 -0.227327 -0.225666 -0.107129 -0.113038 -0.356620 -0.352675 -0.398644 -0.434430 -0.355151 -0.368467 -0.436954 -0.419331 -0.423456 -0.425147 0.187623 0.189672 0.189022 0.185421 0.190438 0.178629 0.227279 0.206487 0.238521 0.186077 0.194453 0.207563 0.178653 0.231433 0.234787 0.187517 0.224551 0.294221 0.226176 0.265981 0.271238 0.229649 0.294335 0.224331 0.378921 0.382044 0.383646 0.379954 0.00000 4.99393490e-01 -6.15205988e-04 1.24527331e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2693 -0.0016 3.1652 3.4102 -125.5374 -125.0963 -141.6451 -6.7552 -2.1070 -0.7710 5.2222 5.6633 -10.8855 -6.7552 -2.1070 -0.7710 25.6415 1.5779 -38.4092 -23.3562 19.9943 23.1227 2.9589 -3.8245 -78.9447 30.5181 -14968.0409 -2580.7340 -1358.0960 -632.9276 74.4244 18.9158 -37.3198 8.2519 44.2919 -2290.0245 -2739.7988 -593.6849 -9.4074 2.0247 -238.9487 0 -1257.648564 6.657E-9 3.929E-5 3.8825589,4.2105588,-8.0931177,-5.0223288,-1.566519,-0.5732178 C01 [X(C14H24N2O8)] 0.4993935 -0.0006152 1.2452733 @ -0.000026872 -0.000007737 0.000013396 -0.000018645 0.000036334 0.000020143 -0.000025618 -0.000056721 0.000006258 0.000018795 0.000001581 -0.000061788 -0.000015889 0.000002366 0.000016478 -0.000039658 0.000006191 0.000008869 -0.000050815 -0.000011558 -0.000017470 -0.000000361 -0.000022796 -0.000078695 -0.000058826 0.000004570 -0.000056686 -0.000045102 -0.000013036 -0.000095070 0.000002737 0.000024128 -0.000027007 -0.000026326 -0.000020726 0.000014698 -0.000019768 -0.000018894 0.000015449 0.000058164 0.000001490 -0.000029054 0.000098879 0.000003369 0.000106234 -0.000026641 0.000011766 0.000185413 -0.000044613 -0.000013731 0.000044960 -0.000019450 0.000038997 0.000046843 -0.000012201 -0.000084449 0.000006816 0.000105173 0.000025254 -0.000053897 0.000033171 0.000010752 -0.000030619 0.000103421 -0.000012769 -0.000042768 0.000120396 0.000055135 0.000020861 -0.000002425 0.000022256 0.000201883 0.000003347 0.000003622 0.000005740 0.000004233 -0.000003863 0.000001670 0.000000077 0.000007371 -0.000006786 0.000007929 0.000006351 -0.000003058 -0.000009270 -0.000002816 -0.000001301 0.000007746 0.000003841 0.000000671 -0.000009556 0.000005195 0.000018298 -0.000008126 -0.000005491 -0.000004432 -0.000009441 -0.000007169 -0.000034005 -0.000011064 0.000003520 -0.000005064 -0.000010371 -0.000000378 -0.000034349 -0.000001060 0.000012799 -0.000040424 0.000028317 0.000007595 -0.000015417 0.000013970 -0.000005642 0.000005052 0.000007647 -0.000011577 -0.000006053 -0.000018942 -0.000003156 -0.000020807 -0.000001887 0.000015387 -0.000021540 -0.000019632 0.000006674 -0.000026173 -0.000015418 -0.000009761 -0.000001654 -0.000047070 0.000000238 -0.000009127 0.000004201 -0.000002783 0.000002371 -0.000005636 -0.000003455 -0.000004967 -0.000010847 0.000003320 -0.000003347 -0.000006672 -0.000001594 -0.000010544 324.1583999999998 AuxInfo=1/0/N:11,12,13,14,15,16,17,18,19,20,21,22,23,24,9,10,1,5,2,6,3,7,4,8/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,19,21,23)(18,20,22,24)/CRV:11.3,12.3,13.3,14.3,18.1,20.1,22.1,24.1/rA:48OOOOO1O1O1O1NNCCCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s12;s9s13;s10s14;s9;s9;s10;s10;s1s5s17;s2s6s18;s3s7s19;s4s8s20;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000074209 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C14H24N2O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.1583999999998 0 1 AuxInfo=1/0/N:11,12,13,14,15,16,17,18,19,20,21,22,23,24,9,10,1,5,2,6,3,7,4,8/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,19,21,23)(18,20,22,24)/CRV:11.3,12.3,13.3,14.3,18.1,20.1,22.1,24.1/rA:48OOOOO1O1O1O1NNCCCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s12;s9s13;s10s14;s9;s9;s10;s10;s1s5s17;s2s6s18;s3s7s19;s4s8s20;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26949.inp" -scrdir="/scratch/" chk=000074209-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 000074209 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000244 0.000051 0.120573 0.025016 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.136141e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2039.5653245661 288 672 288 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.1583999999998 AuxInfo=1/0/N:11,12,13,14,15,16,17,18,19,20,21,22,23,24,9,10,1,5,2,6,3,7,4,8/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,19,21,23)(18,20,22,24)/CRV:11.3,12.3,13.3,14.3,18.1,20.1,22.1,24.1/rA:48OOOOO1O1O1O1NNCCCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s12;s9s13;s10s14;s9;s9;s10;s10;s1s5s17;s2s6s18;s3s7s19;s4s8s20;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.513734 0.000000 10.291685 11.390333 0.000000 13.146257 10.681076 6.503331 0.000000 2.322557 6.249845 8.012495 11.028649 0.000000 4.664538 2.321413 10.816740 11.406700 4.602083 0.000000 10.631179 10.394155 2.321898 4.660327 8.313267 10.125277 0.000000 11.104534 8.558852 6.253878 2.321943 9.100739 9.337134 4.592963 0.000000 3.708027 3.703694 8.949512 10.099713 2.913881 2.943103 8.645511 7.902796 0.000000 10.438450 9.740201 3.703959 3.709256 8.254949 9.923922 2.938432 2.921529 7.931725 0.000000 6.542990 6.517527 6.242318 7.292110 4.781948 6.523483 6.126049 5.198673 3.896465 4.516525 0.000000 7.887568 7.210384 5.391490 5.775192 5.939997 7.412283 4.961292 3.766911 5.104343 3.061006 1.544493 0.000000 5.614296 5.086646 6.960257 7.817381 3.932056 4.992808 6.582575 5.633150 2.531878 5.460815 1.545825 2.573267 0.000000 8.931445 8.685181 5.064392 5.668530 6.994986 8.896312 5.002014 4.030746 6.434720 2.540965 2.570547 1.543896 3.951382 0.000000 4.359325 4.792314 8.077111 9.351048 3.151277 4.396176 7.943373 7.145304 1.488814 6.887985 2.560834 3.943717 1.542580 5.131326 0.000000 10.309996 9.570485 4.798689 4.354733 8.276240 9.922983 4.393124 3.162717 7.686653 1.488617 3.957727 2.582799 5.156022 1.545433 6.485039 0.000000 2.387707 4.400612 9.777010 11.489168 2.502735 3.073536 9.704852 9.317875 1.468199 9.134068 5.000254 6.330995 3.812386 7.553482 2.487353 8.889008 0.000000 4.818471 2.391420 9.872503 10.115624 4.330891 2.500374 9.280557 7.868999 1.466715 8.413355 4.548280 5.577880 3.144832 6.974033 2.463303 8.108038 2.453876 0.000000 10.384485 10.535564 2.390660 4.817299 8.146599 10.421207 2.499849 4.337152 8.339234 1.466582 4.977902 3.772620 5.973316 3.111110 7.274026 2.464321 9.391507 9.037314 0.000000 11.696471 10.415134 4.393914 2.386283 9.500774 10.770478 3.071048 2.504243 9.021468 1.468462 5.779140 4.254508 6.585217 3.832187 8.077081 2.481076 10.295201 9.353749 2.453885 0.000000 1.407373 5.680722 9.164878 11.745688 1.246621 3.992003 9.363072 9.699891 2.499870 9.103561 5.244274 6.540568 4.246226 7.653628 3.097420 8.995339 1.523577 3.790812 9.123760 10.335326 0.000000 5.145543 1.403808 10.625617 10.721951 4.885005 1.248096 9.858649 8.570687 2.513572 9.333060 5.836287 6.706471 4.333743 8.182667 3.813654 9.200254 3.081180 1.524803 9.961793 10.158258 4.294013 0.000000 10.355534 10.643911 1.403212 5.140495 8.046915 10.321587 1.247967 4.885784 8.527363 2.512621 5.671539 4.570032 6.368422 4.324282 7.658571 3.815995 9.524763 9.279124 1.525082 3.078226 9.119066 10.019339 0.000000 11.834275 9.690446 5.677161 1.406523 9.725891 10.321814 3.985262 1.246922 8.824641 2.503964 5.894859 4.371940 6.478728 4.309911 8.008087 3.098845 10.196839 8.920416 3.793145 1.523993 10.437097 9.626491 4.291634 0.000000 6.182571 7.219893 5.812365 7.870927 4.349216 6.905523 6.095348 5.933968 4.162914 4.716794 1.110671 2.182243 2.177875 2.785019 2.797034 4.248390 5.018992 5.098829 4.846454 6.103241 4.959628 6.371382 5.484865 6.466607 0.000000 6.869936 6.673153 7.115291 7.738267 5.389066 6.903167 7.043200 5.602916 4.190505 5.099094 1.111398 2.182353 2.186121 2.817657 2.777063 4.241393 5.231709 4.673135 5.654982 6.317201 5.658242 6.090506 6.531932 6.360068 1.778419 0.000000 7.848125 7.290155 4.614935 5.479151 5.733047 7.294388 4.028023 3.634042 5.216345 2.722403 2.187787 1.106507 2.792079 2.174856 4.242094 2.825881 6.427295 5.776565 3.286088 3.893861 6.479053 6.728712 3.762558 4.104740 2.562382 3.101804 0.000000 8.413125 6.808537 6.155885 5.304858 6.569301 7.341891 5.357312 3.099605 5.271254 3.325979 2.187360 1.108519 2.830714 2.174950 4.249314 2.783918 6.619268 5.449471 4.366456 4.217294 7.044297 6.515751 5.158391 3.952023 3.101952 2.531464 1.763806 0.000000 5.484073 5.242098 6.373722 7.678240 3.530324 4.823929 5.943511 5.628467 2.726141 5.319179 2.188828 2.839625 1.105712 4.257000 2.157987 5.318249 3.921434 3.498943 5.696600 6.412710 4.078536 4.390274 5.833441 6.375125 2.518733 3.103858 2.607826 3.211745 0.000000 6.321318 4.471097 7.522760 7.434751 4.801704 4.850375 6.827689 5.168143 2.829283 5.577276 2.172062 2.769692 1.109270 4.226772 2.199146 5.241075 4.263420 2.891559 6.329116 6.521997 4.969502 4.000428 6.754202 6.161297 3.087500 2.550991 3.057534 2.570669 1.778645 0.000000 8.660201 9.211678 4.507993 6.389734 6.692430 9.163922 4.943587 4.937343 6.589620 2.878943 2.803283 2.183025 4.231172 1.110282 5.248466 2.202244 7.556534 7.336054 2.890711 4.300832 7.449788 8.559294 4.059725 5.058146 2.557728 3.154974 2.538486 3.094143 4.420564 4.755213 0.000000 9.172895 8.835457 6.081250 6.248034 7.420239 9.201912 6.082764 4.564613 6.631531 3.461572 2.800249 2.185325 4.255859 1.109829 5.251553 2.152450 7.718150 7.079946 4.082663 4.602680 7.944350 8.392633 5.385132 4.941965 3.094907 2.590111 3.094827 2.544137 4.802563 4.457551 1.767543 0.000000 4.874668 4.988036 8.779279 9.685547 4.050780 4.945115 8.670906 7.426337 2.165793 7.278868 2.800410 4.232037 2.191906 5.259234 1.121037 6.656322 2.957048 2.685807 7.755602 8.461223 3.794366 4.188657 8.319929 8.341103 3.144336 2.550717 4.777751 4.424383 3.091887 2.564301 5.452023 5.140719 0.000000 3.825735 5.719759 7.736137 9.787766 2.471432 4.966420 7.906974 7.674336 2.100053 6.996315 2.756218 4.204718 2.152341 5.209354 1.103478 6.636286 2.547638 3.378625 7.162304 8.288822 2.615571 4.604467 7.505476 8.415350 2.532253 3.065586 4.424015 4.756510 2.481673 3.087598 5.089943 5.378312 1.790301 0.000000 10.699318 9.272556 5.717240 3.837178 8.735126 9.876760 4.946688 2.453077 7.784607 2.095112 4.225359 2.815215 5.280613 2.156368 6.650297 1.103310 9.077011 8.006073 3.381547 2.559715 9.354791 9.061638 4.596585 2.617205 4.761089 4.379911 3.184795 2.563842 5.538837 5.134040 3.090024 2.449344 6.737820 6.972597 0.000000 11.065545 10.600479 5.029021 4.802276 9.062868 10.944894 4.949826 4.016072 8.596315 2.162483 4.757937 3.540674 6.084006 2.191563 7.318023 1.120809 9.738645 9.061780 2.715030 2.907954 9.795579 10.214117 4.212225 3.740655 4.909496 4.905321 3.848312 3.801858 6.294707 6.229753 2.530840 2.462060 7.410646 7.385891 1.792284 0.000000 2.570246 4.909234 10.400851 12.081963 3.198582 3.885503 10.444916 9.861522 2.179335 9.633221 5.275048 6.717951 4.288994 7.818698 2.784868 9.230957 1.120209 2.917318 9.899918 10.841230 2.139320 3.735143 10.169255 10.760424 5.264491 5.287546 6.972700 7.008022 4.625550 4.737588 7.806739 7.834692 2.845306 2.780725 9.410942 10.007676 0.000000 2.584193 3.958811 10.548045 12.067665 3.153841 2.316676 10.342876 9.909210 2.106770 9.926207 5.928967 7.174120 4.612804 8.476416 3.424911 9.751178 1.104341 2.581746 10.225408 11.016138 2.113427 2.634632 10.267181 10.825904 6.024382 6.184843 7.204716 7.370659 4.623785 4.897430 8.531845 8.670661 3.873395 3.612565 9.882820 10.648092 1.786312 0.000000 5.065952 2.669652 10.730100 10.822136 4.972572 3.122275 10.208381 8.531351 2.178225 9.117223 5.047080 6.173657 3.831786 7.465137 2.927466 8.655706 2.750045 1.123000 9.777361 10.077042 4.240205 2.134477 10.139650 9.620457 5.600525 4.931591 6.531305 6.006962 4.391515 3.561875 7.845048 7.411599 2.721183 3.805279 8.509712 9.549256 2.782126 2.853574 0.000000 5.745823 2.500854 9.429291 9.137736 4.912567 3.228620 8.668685 6.877291 2.104823 7.647245 4.057088 4.876126 2.711142 6.298462 2.567291 7.321291 3.392254 1.102689 8.402347 8.501744 4.592137 2.125281 8.708434 7.970770 4.803605 4.174499 5.116568 4.584224 3.165791 2.111069 6.795062 6.402921 2.736214 3.630712 7.119824 8.300861 3.843228 3.639753 1.772762 0.000000 9.584307 10.251356 2.506084 5.745916 7.393373 10.013683 3.223097 4.920525 7.746966 2.104914 4.340262 3.387184 5.439011 2.656699 6.605452 2.574735 8.704117 8.561772 1.102789 3.392791 8.369960 9.572849 2.124549 4.595592 4.021135 5.005260 3.012654 4.204491 5.215226 5.952240 2.093958 3.607433 7.067456 6.376819 3.628226 2.804184 9.149003 9.596146 9.257645 8.016858 0.000000 11.337646 11.613963 2.661970 5.065979 9.121497 11.526548 3.129718 4.979605 9.380339 2.178250 5.891026 4.700981 6.994259 3.770331 8.257552 2.921455 10.406549 10.087751 1.122582 2.752865 10.109250 11.051314 2.136424 4.244141 5.709432 6.461049 4.344358 5.261047 6.774156 7.352659 3.481134 4.579141 8.676022 8.105371 3.825864 2.734072 10.867108 11.270686 10.789607 9.444959 1.771920 0.000000 11.928024 10.779800 3.948279 2.582215 9.671634 10.992696 2.318619 3.155288 9.405426 2.107891 6.387923 4.911996 7.064672 4.633314 8.558854 3.420729 10.643907 9.791443 2.580947 1.104224 10.580251 10.484540 2.631015 2.113421 6.629367 7.053921 4.331339 4.957176 6.726640 7.049103 4.950220 5.513557 9.059194 8.720770 3.619734 3.834000 11.273185 11.319476 10.596865 8.981242 3.638969 2.855017 0.000000 12.595749 11.363991 4.900164 2.566794 10.419285 11.788474 3.887990 3.198601 9.937017 2.177421 6.504835 4.996216 7.452117 4.281574 8.910826 2.769891 11.202130 10.263394 2.916676 1.120298 11.248368 11.132680 3.733232 2.138540 6.795500 6.919646 4.794198 4.954911 7.368554 7.393596 4.713280 4.882998 9.208431 9.099768 2.813653 2.769485 11.685612 11.963261 10.926887 9.395452 3.843690 2.784658 1.785901 0.000000 0.995319 7.360158 10.089210 13.420742 2.394216 5.412735 10.590036 11.466153 4.453628 10.586450 6.923996 8.213429 6.103313 9.181562 4.968927 10.538598 3.260972 5.662437 10.396410 11.865875 1.970097 5.970848 10.282482 12.112380 6.430488 7.332316 8.091872 8.834274 5.857356 6.902672 8.803566 9.488301 5.563294 4.282904 11.015148 11.257696 3.497273 3.489809 5.990558 6.531984 9.572929 11.316871 12.033850 12.759825 0.000000 6.920683 0.995657 11.987531 11.238264 6.772087 2.398325 10.917006 9.198836 4.458927 10.457603 7.402154 8.044013 5.935784 9.543847 5.654222 10.378414 5.001304 3.266320 11.238934 11.073769 6.191130 1.971178 11.247477 10.312514 8.076645 7.617980 8.038916 7.639137 5.971706 5.342594 10.061671 9.745745 5.920934 6.524550 10.075600 11.430771 5.566097 4.383402 3.557372 3.447818 10.993364 12.331538 11.372187 12.050549 7.737504 0.000000 10.462573 11.624446 0.995655 6.910926 8.183762 10.934776 2.400673 6.774102 9.273772 4.459314 6.888448 6.083109 7.439405 5.922442 8.530718 5.660298 10.056366 10.208440 3.266355 4.995825 9.371215 10.841775 1.971505 6.187126 6.461504 7.828008 5.203075 6.812601 6.735071 7.996068 5.400454 6.970019 9.316321 8.180296 6.518165 5.957754 10.752871 10.758874 11.123472 9.805093 3.450562 3.553927 4.374921 5.559571 10.207035 12.154855 0.000000 13.349867 10.386552 7.352494 0.995327 11.302244 11.277616 5.407438 2.394710 10.151317 4.457258 7.581868 6.119104 7.974096 6.176088 9.492152 4.968955 11.576122 10.025164 5.663341 3.260554 11.942974 10.554038 5.967132 1.970299 8.267642 7.981514 5.874550 5.492255 7.872944 7.461777 6.994251 6.683268 9.793723 10.027836 4.290374 5.494149 12.173352 12.091605 10.706341 9.008516 6.534622 5.992018 3.488498 3.494268 13.683344 10.906130 7.729632 0.000000 C14H24N2O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.1583999999998 AuxInfo=1/0/N:11,12,13,14,15,16,17,18,19,20,21,22,23,24,9,10,1,5,2,6,3,7,4,8/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,19,21,23)(18,20,22,24)/CRV:11.3,12.3,13.3,14.3,18.1,20.1,22.1,24.1/rA:48OOOOO1O1O1O1NNCCCCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11;s12;s9s13;s10s14;s9;s9;s10;s10;s1s5s17;s2s6s18;s3s7s19;s4s8s20;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2846058 0.0751031 0.0668427 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= 18528 NPrTT= 94104 LenC2= 14010 LenP2D= 42122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.55D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 271 271 271 271 271 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1257.00744036973 -1257.19167279753 -0.184232427804 -1257.31675495761 -0.125082160074 -1256.20239307271 1.114361884896 -1257.56105075650 -1.358657683786 -1257.62233472188 -0.061283965384 -1257.64802814308 -0.025693421202 -1257.64848227321 -0.000454130123 -1257.64850283011 -0.000020556899 -1257.64857277887 -0.000069948762 -1257.64856966339 0.000003115474 -1257.64857420436 -0.000004540967 -1257.64857430391 -0.000000099547 -1257.64857432874 -0.000000024833 -1257.64857432972 -0.000000000983 -1257.64857432991 -0.000000000185 -1257.64857432993 -0.000000000023 -1257.64857433 17 1.251948779607e+03 -7.025407054115e+03 2.476244375611e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 271414 IEndB= 271414 NGot= 402653184 MDV= 402481643 LenX= 402481643 LenY= 402398258 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652412 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= 620000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 2.16D+02 4.33D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 1.87D+02 3.38D+00. 144 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 2.32D-01 5.04D-02. 144 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 2.24D-04 1.04D-03. 82 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 1.40D-08 9.50D-06. 13 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 1.69D-12 1.35D-07. 3 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 5.67D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 674 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.695 4.202 203.538 0.565 -0.774 162.692 316.767 1.676 336.343 -8.589 1.692 282.345 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5781.600S Tue Jun 6 20:25:50 2017 -18.81868 -18.81620 -18.81140 -18.80841 -18.77776 -18.77517 -18.77061 -18.76733 -14.00579 -14.00200 -10.04758 -10.04486 -10.04055 -10.03715 -9.95141 -9.94807 -9.94312 -9.93983 -9.92245 -9.91717 -9.89206 -9.88380 -9.88254 -9.87577 -1.02597 -1.02336 -1.01852 -1.01528 -0.94672 -0.94401 -0.93919 -0.93606 -0.85777 -0.85369 -0.72322 -0.70472 -0.70142 -0.69921 -0.66826 -0.64457 -0.61455 -0.57648 -0.56589 -0.56282 -0.54076 -0.51730 -0.50880 -0.50252 -0.46741 -0.46259 -0.45829 -0.45574 -0.44100 -0.43713 -0.42971 -0.42703 -0.42110 -0.42016 -0.41415 -0.41194 -0.40794 -0.39631 -0.39292 -0.39042 -0.38901 -0.38385 -0.36860 -0.35716 -0.35458 -0.34734 -0.34318 -0.34128 -0.34024 -0.33674 -0.33381 -0.33278 -0.32845 -0.31233 -0.30203 -0.28550 -0.28441 -0.28297 -0.27936 -0.27643 -0.27503 -0.27190 -0.26784 -0.24353 -0.24095 -0.23457 -0.23162 -0.17618 -0.17195 -0.05971 -0.05695 -0.05171 -0.04845 0.02999 0.03215 0.03646 0.03896 0.06642 0.07070 0.08416 0.08845 0.10008 0.10426 0.10839 0.11167 0.11710 0.12229 0.12603 0.12833 0.13185 0.13520 0.14021 0.14241 0.14882 0.15097 0.16178 0.16447 0.16652 0.17033 0.17475 0.17599 0.18372 0.18505 0.19402 0.19594 0.20010 0.20298 0.20791 0.20916 0.22124 0.22521 0.22788 0.23669 0.24232 0.24839 0.25018 0.25456 0.25896 0.26314 0.27659 0.28816 0.29456 0.29646 0.30200 0.31485 0.31611 0.33074 0.33213 0.33817 0.34487 0.34927 0.35301 0.35897 0.36085 0.36461 0.37315 0.37628 0.38400 0.38813 0.39737 0.40073 0.41298 0.41500 0.43395 0.43583 0.44566 0.45147 0.45777 0.46842 0.47438 0.48442 0.48776 0.49044 0.49798 0.50313 0.51064 0.51968 0.52454 0.52863 0.54724 0.55610 0.59097 0.59705 0.60372 0.60608 0.60932 0.61554 0.62312 0.62880 0.63930 0.64487 0.65206 0.67315 0.69012 0.70273 0.73290 0.73892 0.75227 0.75507 0.77592 0.77963 0.79550 0.80332 0.81833 0.82833 0.83458 0.83949 0.85591 0.85909 0.86243 0.87025 0.87266 0.87375 0.88259 0.88454 0.91134 0.93924 0.94760 0.95528 0.95955 0.96682 0.97941 0.98066 0.99461 1.00381 1.01137 1.02798 1.03751 1.04895 1.05724 1.06288 1.07372 1.09175 1.11245 1.14475 1.15452 1.15687 1.16178 1.18271 1.20412 1.21336 1.22234 1.25770 1.28510 1.30458 1.35860 1.36552 1.37413 1.42337 1.50296 1.52887 1.54813 1.55659 1.56898 1.57340 1.58079 1.67796 1.67893 1.70447 1.70991 22.37045 22.37476 22.39524 22.39696 22.50492 22.55071 22.57294 22.60227 22.61877 22.62203 22.63024 22.65934 22.68955 22.69849 31.52932 31.53982 41.44207 41.44444 41.44843 41.45159 41.51329 41.51525 41.53118 41.53158 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.419507 -0.417282 -0.416914 -0.418545 -0.223595 -0.228813 -0.227323 -0.225640 -0.107200 -0.113175 -0.356673 -0.352555 -0.398687 -0.434593 -0.354993 -0.368215 -0.436946 -0.419481 -0.423513 -0.425097 0.187645 0.189795 0.189039 0.185357 0.190452 0.178646 0.227275 0.206449 0.238530 0.186082 0.194474 0.207586 0.178631 0.231406 0.234736 0.187511 0.224557 0.294233 0.226211 0.266000 0.271251 0.229668 0.294314 0.224328 0.378916 0.382042 0.383647 0.379963 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 O O O O O O O O N N C C C C C C C C C C C C C C -0.040591 -0.035240 -0.033267 -0.038582 -0.223595 -0.228813 -0.227323 -0.225640 -0.107200 -0.113175 0.012426 0.081170 0.025925 -0.032532 0.055045 0.054033 0.081844 0.072730 0.077405 0.093545 0.187645 0.189795 0.189039 0.185357 0.00000 4.92792473e-01 -3.61414580e-02 1.24740675e+00 2.06694726e+02 4.20212377e+00 2.03538307e+02 5.64866611e-01 -7.74075811e-01 1.62692354e+02 -3.1546 -0.0005 -0.0004 0.0003 2.5709 5.5538 6.0264 14.4763 17.6460 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.9112 14.1779 17.5966 28.4950 32.2394 34.9153 36.6074 44.2717 46.9548 52.0287 57.4149 59.6669 77.2021 91.9642 107.8932 120.5729 169.4332 179.0041 193.3225 196.8267 218.2587 234.6647 250.9342 286.0926 288.9290 303.1646 309.6955 329.2209 335.2366 397.7183 418.3155 453.3467 472.1438 488.7822 490.0301 498.6963 505.1503 512.7829 550.5909 595.4812 599.9747 618.3070 619.2098 632.9674 633.7856 644.4347 647.7413 724.8262 748.6667 787.3682 818.3806 827.2266 850.5197 863.2621 871.4586 886.3383 894.6031 947.4224 967.0118 969.4708 979.9973 980.8253 1005.5261 1022.0558 1030.2924 1042.4084 1047.1762 1048.3537 1055.2173 1078.2039 1094.2415 1111.6418 1132.2866 1145.2176 1151.8879 1194.3197 1201.4520 1226.7607 1239.2392 1242.9776 1244.2333 1253.2608 1257.5347 1259.3539 1261.5347 1277.9216 1281.7424 1285.3901 1288.4061 1296.4287 1306.2905 1316.2907 1347.2144 1360.7129 1380.1152 1381.1857 1384.0143 1385.2771 1391.5775 1391.6732 1431.0494 1431.8224 1442.4747 1444.6282 1462.2816 1463.6343 1465.5141 1469.9980 1477.5299 1487.0321 1675.3512 1675.6691 1680.8615 1682.4648 2824.3986 2829.1435 2846.3460 2846.9087 2858.8361 2859.2262 2945.2818 2959.6407 2972.5852 2983.8316 2994.4774 3002.5879 3043.3024 3050.9255 3052.0424 3053.2410 3063.4943 3066.2155 3067.0505 3068.3922 3515.4968 3518.0315 3520.3051 3520.9831 7.6958 7.5081 7.9413 5.9592 9.8346 10.1512 5.8250 9.7391 7.7342 2.9077 6.1699 4.0006 3.3654 2.8342 2.9712 2.1441 3.8390 2.9382 3.4226 4.0285 3.5934 2.9907 2.5731 5.1052 5.3728 2.8852 3.6268 2.8633 4.3520 3.8518 3.3536 3.0812 3.0190 2.0046 1.9394 2.0839 2.4096 3.4864 3.1911 3.6962 3.4862 1.9138 1.8200 1.5408 1.6776 2.2516 2.5230 1.0903 1.2435 2.1197 3.9089 2.0209 3.0727 3.9571 3.6207 1.8546 3.6647 2.0028 2.5011 1.9367 2.2201 2.2267 2.5813 2.9333 2.7458 3.1051 2.3980 2.4104 2.4612 2.1701 3.0536 1.9790 1.6478 2.3286 2.1145 1.8885 1.4721 1.3078 1.3075 1.3710 1.3670 1.3950 1.4927 1.4723 1.6279 1.7567 1.4081 1.3346 1.3115 1.3271 1.2570 1.3891 1.4778 1.6656 1.5671 1.6034 1.3687 1.3765 1.5660 1.5564 1.0962 1.0966 1.1065 1.1092 1.0800 1.0744 1.0933 1.0864 1.0959 1.0989 8.4071 8.3786 8.3623 8.3760 1.0712 1.0714 1.0716 1.0717 1.0702 1.0701 1.0589 1.0611 1.0659 1.0692 1.0878 1.0977 1.0957 1.0856 1.0854 1.0950 1.0885 1.0860 1.0899 1.0880 1.0641 1.0641 1.0641 1.0641 0.0002 0.0009 0.0014 0.0029 0.0060 0.0073 0.0046 0.0112 0.0100 0.0046 0.0120 0.0084 0.0118 0.0141 0.0204 0.0184 0.0649 0.0555 0.0754 0.0920 0.1009 0.0970 0.0955 0.2462 0.2643 0.1562 0.2049 0.1829 0.2882 0.3590 0.3458 0.3731 0.3965 0.2822 0.2744 0.3054 0.3623 0.5401 0.5700 0.7722 0.7394 0.4311 0.4111 0.3637 0.3970 0.5509 0.6237 0.3375 0.4107 0.7742 1.5425 0.8148 1.3096 1.7375 1.6201 0.8584 1.7280 1.0592 1.3780 1.0724 1.2562 1.2621 1.5377 1.8053 1.7173 1.9879 1.5493 1.5608 1.6147 1.4864 2.1542 1.4409 1.2447 1.7994 1.6530 1.5871 1.2520 1.1596 1.1831 1.2480 1.2469 1.2909 1.3908 1.3758 1.5264 1.6903 1.3630 1.2992 1.2827 1.3142 1.2638 1.4181 1.5803 1.8170 1.7587 1.8022 1.5446 1.5563 1.7867 1.7761 1.3227 1.3246 1.3565 1.3639 1.3606 1.3561 1.3834 1.3831 1.4096 1.4317 13.9030 13.8611 13.9200 13.9694 5.0349 5.0527 5.1150 5.1178 5.1532 5.1543 5.4118 5.4763 5.5495 5.6087 5.7472 5.8308 5.9790 5.9535 5.9568 6.0143 6.0186 6.0155 6.0407 6.0351 7.7482 7.7597 7.7696 7.7725 0.2118 0.4807 0.5347 0.2009 1.4811 0.1379 0.1911 0.9730 0.8370 0.5220 0.1255 0.5069 0.0171 0.0305 0.7269 0.0477 3.8768 0.6181 6.0646 6.7114 1.3654 1.5856 4.6086 2.8308 1.3093 7.0717 6.6983 4.3808 1.7810 2.0103 1.8112 30.0476 9.1267 33.5107 15.8057 45.5257 47.7455 31.0947 22.2747 10.7759 43.2937 85.7377 30.4013 168.8601 149.2763 51.2566 69.6387 7.1790 4.3056 11.7692 8.0643 11.8647 1.3350 0.2853 0.8489 1.9882 13.9633 24.8689 35.2506 72.5590 15.4893 19.7118 217.7459 186.9283 530.9341 137.4567 242.4515 61.4510 30.0363 0.0816 3.8659 2.3502 4.2939 46.7736 44.3761 3.5391 24.9042 12.2809 15.4132 10.7126 10.2904 13.6326 19.3027 3.4923 4.2110 6.8114 3.0680 3.8034 1.9706 12.1956 1.2368 8.2233 0.9667 1.9380 21.4200 21.0655 10.6805 3.5198 20.9099 15.0905 28.8789 26.5894 14.8848 16.9093 1.6905 1.4014 3.6228 3.2945 0.3318 26.3105 171.1105 232.0883 283.2804 177.9833 74.5520 67.8326 57.5639 71.1646 167.1157 125.7822 25.6386 44.7710 24.0621 29.9462 36.7832 16.6300 1.7505 10.1198 6.2284 45.8614 9.4701 3.0272 43.3017 49.1530 27.3384 29.3755 29.4510 26.4242 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.07 -0.03 -0.21 -0.10 0.06 0.24 0.09 -0.10 0.20 -0.05 -0.03 -0.16 0.07 0.07 -0.18 -0.05 0.10 0.10 0.07 -0.15 0.07 -0.04 -0.02 -0.15 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.02 -0.01 -0.01 0.04 -0.01 -0.02 0.01 0.00 -0.01 0.08 0.00 -0.01 -0.03 -0.01 -0.01 0.08 -0.01 0.01 -0.04 -0.05 -0.06 -0.01 0.11 0.04 0.00 0.09 -0.01 0.00 -0.03 0.05 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