Gaussian 09 GINC-KIMIK2033 CBGUSER 000254387 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 260.15749999999986 0 1 AuxInfo=1/0/N:15,18,20,13,11,9,7,6,8,10,12,14,17,16,19,3,5,4,1,2/CRV:14.3,15.3,16.1,17.1/rA:48OOO1OO1CCCCCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s1s12;s13;s1s3;s2s16;s17;s2s4s5;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10469.inp" -scrdir="/scratch/" chk=000254387.chk nprocshared=4 mem=7GB #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 000254387 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 18 20 20 20 14 16 17 19 16 19 20 19 7 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 15 35 36 37 38 39 40 41 17 18 42 43 44 45 46 47 48 1.4643 1.3743 1.4646 1.3775 1.2023 1.3661 1.4613 1.2082 1.5347 1.5345 1.107 1.1072 1.5347 1.1071 1.1073 1.5348 1.1073 1.1077 1.5345 1.107 1.1071 1.5326 1.108 1.1074 1.5352 1.1069 1.107 1.5245 1.1085 1.1108 1.5271 1.1076 1.1076 1.1037 1.1047 1.0959 1.0959 1.0957 1.5351 1.5133 1.1175 1.1017 1.1006 1.099 1.097 1.095 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 A84 A85 A86 A87 14 17 19 7 7 7 8 8 21 6 6 6 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 10 10 10 14 14 33 11 11 11 15 15 35 1 1 1 12 12 37 13 13 13 39 39 40 1 1 3 2 2 2 16 16 18 17 17 17 43 43 44 2 2 4 4 4 4 46 46 47 1 2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 16 19 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 12 37 38 37 38 38 39 40 41 40 41 41 3 17 17 16 18 42 18 42 42 43 44 45 44 45 45 4 5 5 46 47 48 47 48 48 118.0254 115.3329 114.0451 111.3656 109.8382 109.8172 109.9462 109.9013 105.8233 111.4386 109.9053 109.8787 109.8584 109.8466 105.757 111.3865 109.9034 109.8704 109.9435 109.858 105.7245 111.4194 109.8824 109.8668 109.8645 109.8555 105.7989 111.1576 109.7048 109.7737 109.9297 110.0964 106.0502 111.4954 109.9705 109.9594 109.7816 109.7759 105.6953 110.9906 110.549 110.333 109.7738 109.5803 105.4681 111.712 109.8554 109.8619 109.7011 109.7054 105.8357 109.0236 108.8433 100.9076 112.8842 113.486 110.9318 111.6126 111.6056 111.1916 107.359 107.4248 107.418 123.1693 107.1033 129.7262 107.5058 103.4108 109.6972 112.074 109.9423 113.8304 111.4677 111.0272 111.3414 107.9754 106.5911 108.2469 106.0313 126.1129 127.8244 101.3964 109.5222 110.1055 111.9428 112.1424 111.2896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 14 14 19 19 19 17 17 20 20 19 19 19 8 8 8 21 21 21 22 22 22 7 7 7 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 1 1 1 3 3 3 2 2 2 16 16 16 42 42 42 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 16 16 17 17 17 19 19 19 19 20 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 12 37 38 3 17 16 18 42 4 5 2 5 46 47 48 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 1 37 38 1 37 38 1 37 38 39 40 41 39 40 41 39 40 41 2 18 42 2 18 42 43 44 45 43 44 45 43 44 45 80.1185 -43.4061 -160.1625 2.0582 -177.5848 -84.4494 156.8453 35.074 176.7592 -5.1542 -178.8503 3.1067 -177.372 64.209 -58.4756 179.9959 57.9686 -58.0101 57.9527 -64.0746 179.9467 -58.032 179.9407 63.962 -179.9797 -57.8809 58.0526 -57.9989 64.0998 -179.9667 58.0969 -179.8043 -63.8708 179.999 -57.9945 58.0149 -57.9466 64.0598 -179.9308 57.9864 179.9929 -63.9977 179.9058 -58.3013 57.8558 57.8302 179.6231 -64.2198 -58.1193 63.6736 179.8307 179.9919 57.9787 -58.0099 57.9751 -64.0381 179.9733 -58.0174 179.9694 63.9808 179.5608 -58.3797 57.8941 57.899 179.9584 -63.7678 -58.5768 63.4827 179.7564 179.9838 58.0064 -58.029 -57.8941 -179.8714 64.0932 57.8796 -64.0977 179.8669 170.205 -68.7066 58.6093 47.695 168.7834 -63.9006 -67.6889 53.3994 -179.2846 60.0574 -60.08 179.9954 -177.8766 61.986 -57.9386 -62.0198 177.8428 57.9182 -178.6736 -65.6979 61.9595 1.715 114.6906 -117.652 49.1237 169.5511 -69.7623 -66.3684 54.059 174.7456 168.0775 -71.4951 49.1915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 255 288 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= 15576 NPrTT= 77532 LenC2= 11000 LenP2D= 33514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.23D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00240 0.00299 0.00307 0.00307 0.00310 0.00311 0.00324 0.00344 0.00399 0.00468 0.00784 0.00869 0.01236 0.02058 0.02145 0.02805 0.03407 0.03411 0.03414 0.03424 0.03439 0.03479 0.03496 0.03684 0.04211 0.04767 0.04770 0.04771 0.04773 0.04787 0.04807 0.04813 0.04849 0.05011 0.05144 0.05479 0.05543 0.05589 0.05811 0.05851 0.05914 0.07873 0.08122 0.08318 0.08403 0.08406 0.08417 0.08433 0.08435 0.08437 0.10061 0.10126 0.10657 0.11733 0.12081 0.12191 0.12255 0.12261 0.12279 0.12283 0.12287 0.12313 0.13815 0.15664 0.15750 0.15950 0.16000 0.16007 0.16009 0.16030 0.16150 0.16239 0.16991 0.19141 0.21685 0.21885 0.21903 0.21907 0.21910 0.21922 0.21940 0.22055 0.22932 0.24084 0.24856 0.24962 0.25015 0.25229 0.26452 0.28271 0.28711 0.28952 0.28995 0.28996 0.29007 0.29059 0.29215 0.29593 0.30162 0.30490 0.31522 0.32048 0.32554 0.32764 0.32814 0.32843 0.32857 0.32860 0.32877 0.32890 0.32893 0.32900 0.32908 0.32913 0.32916 0.32921 0.32927 0.33066 0.33193 0.33353 0.33578 0.33659 0.33831 0.34016 0.34136 0.34163 0.34226 0.34280 0.34736 0.36303 0.36681 0.38802 0.50534 0.50841 0.53314 0.84468 1.02280 RFO step: Lambda=-6.91147855D-09. 1 2 0.00049933 0.00000021 0.00000015 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 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 A83 A84 A85 A86 A87 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 2.83220 2.62796 2.79966 2.62152 2.35698 2.60440 2.80198 2.36524 2.92030 2.91960 2.09826 2.09801 2.92026 2.09810 2.09791 2.92074 2.09748 2.09683 2.92040 2.09832 2.09827 2.92302 2.09715 2.09822 2.92119 2.09830 2.09818 2.89740 2.09206 2.09033 2.91794 2.09635 2.09636 2.08850 2.08346 2.09105 2.09104 2.08942 2.90899 2.89751 2.08841 2.08417 2.08334 2.08343 2.07576 2.08393 2.08440 2.03297 2.00141 1.99640 1.97643 1.90653 1.90626 1.90893 1.90725 1.85446 1.97803 1.90728 1.90638 1.90745 1.90688 1.85372 1.97512 1.90867 1.90844 1.90751 1.90526 1.85499 1.97844 1.90785 1.90690 1.90642 1.90635 1.85374 1.96551 1.90455 1.90526 1.91112 1.91579 1.85850 1.97834 1.90811 1.90773 1.90619 1.90584 1.85346 1.94509 1.91767 1.91529 1.90708 1.90434 1.87288 1.97226 1.90485 1.90528 1.91190 1.91169 1.85410 1.93279 1.89392 1.80968 1.94130 1.95574 1.92540 1.93670 1.93675 1.94731 1.87747 1.88143 1.88138 2.17980 1.89315 2.21000 1.91398 1.85070 1.90959 1.96016 1.88090 1.94825 1.92906 1.91480 1.91499 1.90549 1.89449 1.90472 1.87324 2.20146 2.20822 1.82344 1.92267 1.92691 1.93902 1.94011 1.91050 1.50908 -0.62635 -2.67336 0.04303 -3.12115 -1.21777 2.94527 0.84174 3.09062 -0.07459 -3.13426 0.03106 -3.13518 1.06420 -1.04794 -3.13277 1.01866 -1.00241 1.01839 -1.11337 -3.13444 -1.00310 -3.13485 1.12726 -3.13985 -1.00899 1.01553 -1.00916 1.12170 -3.13696 1.01421 -3.13811 -1.11359 -3.14077 -1.00964 1.01208 -1.00911 1.12202 -3.13945 1.01234 -3.13972 -1.11801 -3.12545 -0.99942 1.02524 1.02623 -3.13092 -1.10627 -0.99587 1.13016 -3.12836 -3.13520 1.01702 -1.00496 1.01606 -1.11490 -3.13689 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0.00006 0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00002 -0.00003 -0.00001 0.00005 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00003 -0.00002 -0.00005 0.00008 0.00003 -0.00002 -0.00002 0.00003 0.00000 -0.00002 0.00002 -0.00001 0.00006 -0.00001 -0.00004 -0.00003 0.00000 -0.00004 0.00005 0.00002 0.00001 0.00019 0.00022 0.00020 -0.00010 -0.00010 0.00006 -0.00001 0.00005 -0.00011 -0.00007 -0.00009 -0.00014 -0.00067 -0.00070 -0.00068 -0.00018 -0.00016 -0.00016 -0.00016 -0.00015 -0.00014 -0.00015 -0.00014 -0.00013 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00005 -0.00005 -0.00005 -0.00006 -0.00007 -0.00006 -0.00007 -0.00007 -0.00037 -0.00037 -0.00033 -0.00036 -0.00035 -0.00032 -0.00036 -0.00035 -0.00032 -0.00016 -0.00015 -0.00016 -0.00015 -0.00014 -0.00015 -0.00015 -0.00014 -0.00014 -0.00043 -0.00041 -0.00041 -0.00045 -0.00042 -0.00042 -0.00045 -0.00043 -0.00043 -0.00012 -0.00011 -0.00012 -0.00012 -0.00011 -0.00012 -0.00012 -0.00012 -0.00013 0.00010 0.00008 0.00015 0.00011 0.00009 0.00016 0.00007 0.00005 0.00013 -0.00026 -0.00026 -0.00027 -0.00027 -0.00026 -0.00027 -0.00026 -0.00026 -0.00027 0.00010 0.00010 0.00015 0.00009 0.00010 0.00015 -0.00043 -0.00045 -0.00044 -0.00043 -0.00045 -0.00044 -0.00052 -0.00053 -0.00053 2.83222 2.62793 2.79972 2.62144 2.35700 2.60436 2.80201 2.36528 2.92031 2.91960 2.09825 2.09801 2.92026 2.09810 2.09790 2.92075 2.09747 2.09683 2.92041 2.09831 2.09827 2.92304 2.09715 2.09821 2.92120 2.09830 2.09818 2.89740 2.09205 2.09033 2.91795 2.09635 2.09635 2.08850 2.08346 2.09104 2.09103 2.08941 2.90890 2.89753 2.08842 2.08416 2.08335 2.08342 2.07575 2.08392 2.08439 2.03303 2.00145 1.99640 1.97643 1.90653 1.90627 1.90892 1.90727 1.85446 1.97803 1.90727 1.90639 1.90744 1.90688 1.85371 1.97512 1.90866 1.90845 1.90751 1.90526 1.85499 1.97844 1.90784 1.90691 1.90641 1.90635 1.85374 1.96551 1.90456 1.90526 1.91112 1.91576 1.85853 1.97834 1.90811 1.90774 1.90618 1.90584 1.85346 1.94507 1.91765 1.91529 1.90712 1.90434 1.87290 1.97226 1.90485 1.90528 1.91190 1.91169 1.85410 1.93272 1.89394 1.80965 1.94129 1.95579 1.92543 1.93668 1.93675 1.94731 1.87747 1.88144 1.88139 2.17980 1.89316 2.20997 1.91395 1.85068 1.90954 1.96024 1.88093 1.94823 1.92903 1.91483 1.91498 1.90547 1.89451 1.90471 1.87330 2.20144 2.20818 1.82340 1.92267 1.92687 1.93906 1.94013 1.91050 1.50928 -0.62612 -2.67317 0.04293 -3.12126 -1.21771 2.94525 0.84179 3.09051 -0.07466 -3.13436 0.03093 -3.13585 1.06349 -1.04862 -3.13295 1.01849 -1.00257 1.01823 -1.11351 -3.13458 -1.00325 -3.13499 1.12713 -3.13985 -1.00901 1.01552 -1.00918 1.12167 -3.13699 1.01419 -3.13815 -1.11362 -3.14080 -1.00968 1.01202 -1.00916 1.12196 -3.13952 1.01228 -3.13979 -1.11808 -3.12583 -0.99979 1.02491 1.02587 -3.13128 -1.10658 -0.99623 1.12981 -3.12868 -3.13537 1.01687 -1.00512 1.01591 -1.11504 -3.13703 -1.00470 -3.13565 1.12555 -3.12856 -1.01209 1.04325 1.03230 -3.13442 -1.07907 -1.00204 1.11443 -3.11341 -3.13868 1.01272 -1.00685 -1.00666 -3.13844 1.12517 1.01320 -1.11858 -3.13815 3.11277 -1.06289 1.10150 0.99018 3.09770 -1.02109 -1.05266 1.05487 -3.06392 1.04654 -1.03984 -3.13823 -3.10882 1.08799 -1.01040 -1.08169 3.11512 1.01672 2.97303 -1.25717 0.89581 -0.19165 1.86133 -2.26887 1.04652 -3.13452 -1.04214 -1.04370 1.05845 -3.13235 3.12468 -1.05636 1.03603 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.002196 0.000499 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.878471e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 18 20 20 20 14 16 17 19 16 19 20 19 7 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 15 35 36 37 38 39 40 41 17 18 42 43 44 45 46 47 48 1.4987 1.3907 1.4815 1.3872 1.2473 1.3782 1.4827 1.2516 1.5454 1.545 1.1103 1.1102 1.5453 1.1103 1.1102 1.5456 1.1099 1.1096 1.5454 1.1104 1.1104 1.5468 1.1098 1.1103 1.5458 1.1104 1.1103 1.5332 1.1071 1.1062 1.5441 1.1093 1.1093 1.1052 1.1025 1.1065 1.1065 1.1057 1.5394 1.5333 1.1051 1.1029 1.1025 1.1025 1.0984 1.1028 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A83 A84 A85 A86 A87 14 17 19 7 7 7 8 8 21 6 6 6 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 10 10 10 14 14 33 11 11 11 15 15 35 1 1 1 12 12 37 13 13 13 39 39 40 1 1 3 2 2 2 16 16 18 17 17 17 43 43 44 2 2 4 4 4 4 46 46 47 1 2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 16 19 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 12 37 38 37 38 38 39 40 41 40 41 41 3 17 17 16 18 42 18 42 42 43 44 45 44 45 45 4 5 5 46 47 48 47 48 48 116.4806 114.6726 114.3852 113.2412 109.2363 109.2207 109.3736 109.2775 106.2529 113.3325 109.279 109.2273 109.2888 109.2559 106.2101 113.1663 109.3586 109.3454 109.2921 109.1633 106.2831 113.3561 109.3117 109.2574 109.2298 109.2255 106.2117 112.6152 109.1228 109.1633 109.4989 109.7668 106.4844 113.3507 109.3265 109.3051 109.2167 109.1968 106.1956 111.4452 109.8744 109.7383 109.2677 109.1109 107.3083 113.0023 109.1397 109.1646 109.5439 109.5321 106.232 110.7406 108.5134 103.687 111.2282 112.0557 110.3174 110.9648 110.9674 111.5725 107.5712 107.7981 107.7951 124.8931 108.4693 126.6234 109.6627 106.0372 109.4112 112.3088 107.7676 111.6267 110.5269 109.7097 109.7206 109.1766 108.5464 109.1323 107.3287 126.1342 126.5217 104.4752 110.1609 110.4037 111.0974 111.1601 109.4635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 14 14 19 19 19 17 17 20 20 19 19 19 8 8 8 21 21 21 22 22 22 7 7 7 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 1 1 1 3 3 3 2 2 2 16 16 16 42 42 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 16 16 16 16 16 16 17 17 17 17 17 17 17 17 14 14 14 16 16 17 17 17 19 19 19 19 20 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 12 37 38 3 17 16 18 42 4 5 2 5 46 47 48 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 1 37 38 1 37 38 1 37 38 39 40 41 39 40 41 39 40 41 2 18 42 2 18 42 43 44 45 43 44 45 43 44 86.4641 -35.887 -153.1723 2.4652 -178.8288 -69.7729 168.7514 48.2284 177.0796 -4.2736 -179.5801 1.7799 -179.6327 60.9739 -60.0426 -179.4946 58.3648 -57.434 58.3493 -63.7913 -179.59 -57.4731 -179.6137 64.5875 -179.9 -57.811 58.1858 -57.8205 64.2685 -179.7347 58.1102 -179.8007 -63.8039 -179.9526 -57.848 57.9877 -57.8175 64.2871 -179.8772 58.0027 -179.8927 -64.057 -179.0753 -57.2625 58.7419 58.7985 -179.3887 -63.3843 -57.0593 64.7536 -179.2421 -179.634 58.2711 -57.5802 58.2158 -63.8791 -179.7305 -57.5566 -179.6515 64.4972 -179.2286 -57.9651 59.7975 59.1719 -179.5646 -61.802 -57.387 63.8765 -178.3609 -179.8265 58.0313 -57.6815 -57.6705 -179.8127 64.4745 58.0594 -64.0828 -179.7956 178.3432 -60.9037 63.1028 56.7268 177.48 -58.5135 -60.3169 60.4362 -175.5573 59.9777 -59.5634 -179.7919 -178.1069 62.352 -57.8765 -61.9612 178.4977 58.2693 170.3364 -72.0366 51.3173 -10.9861 106.6409 -130.0052 59.9857 -179.5693 -59.6847 -59.7748 60.6702 -179.4453 179.0607 -60.4943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.15749999999986 AuxInfo=1/0/N:15,18,20,13,11,9,7,6,8,10,12,14,17,16,19,3,5,4,1,2/CRV:14.3,15.3,16.1,17.1/rA:48OOO1OO1CCCCCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s1s12;s13;s1s3;s2s16;s17;s2s4s5;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.606703 0.000000 2.267655 2.784537 0.000000 5.490545 2.191582 4.072355 0.000000 4.263165 2.306249 3.509007 2.313071 0.000000 6.284212 9.133788 6.736762 10.130861 8.516221 0.000000 7.491973 10.085629 7.811717 10.862347 9.165360 1.534707 0.000000 4.958800 7.673629 5.406112 8.673108 6.997160 1.534549 2.534988 0.000000 8.802013 11.519730 9.144592 12.322335 10.677236 2.536197 1.534679 3.900411 0.000000 3.791348 6.856515 4.473440 8.141721 6.625922 2.535356 3.900026 1.534771 5.071553 0.000000 10.026792 12.546601 10.280310 13.176280 11.484810 3.900881 2.535718 5.070706 1.534478 6.397628 0.000000 2.433872 5.379004 3.210979 6.732961 5.173969 3.895929 5.065243 2.530258 6.393048 1.532564 7.600959 0.000000 11.329020 13.959489 11.608144 14.626193 12.975230 5.073524 3.901982 6.399032 2.537327 7.608879 1.535239 8.913225 0.000000 1.464329 4.847660 2.735467 6.542030 5.302605 5.054626 6.380197 3.883253 7.590818 2.519280 8.899584 1.524515 10.128140 0.000000 12.560765 15.032386 12.774381 15.560240 13.881115 6.396073 5.070226 7.605213 3.897627 8.914835 2.534513 10.135469 1.527132 11.424424 0.000000 1.374320 2.419514 1.202283 4.196184 3.291695 6.954376 8.064008 5.563047 9.428013 4.550349 10.581784 3.121747 11.928863 2.433963 13.105672 0.000000 2.342224 1.464617 2.482124 3.552194 2.740284 8.255586 9.290641 6.806434 10.704515 5.881085 11.796957 4.383860 13.187285 3.732595 14.313248 1.535050 0.000000 2.909585 2.337391 3.486329 4.489540 4.120082 9.179350 10.336364 7.809484 11.685960 6.695404 12.867062 5.294395 14.204016 4.285403 15.398547 2.528350 1.513328 0.000000 4.303612 1.377460 3.238915 1.366119 1.208175 9.106047 9.876772 7.611968 11.356332 7.052114 12.248099 5.585988 13.707381 5.422804 14.675104 3.109597 2.401862 3.587637 0.000000 6.542464 3.542694 5.053433 1.461255 2.729710 10.499373 11.045042 9.059494 12.513516 8.760090 13.219763 7.417555 14.690610 7.487124 15.505947 5.290222 4.765886 5.845019 2.372407 0.000000 6.439988 9.560785 7.215987 10.739998 9.065073 1.107040 2.175779 2.177023 2.766552 2.767516 4.194278 4.191601 5.192305 5.177756 6.578109 7.292204 8.552601 9.342908 9.644217 11.202302 0.000000 6.502559 9.294399 6.723711 10.263641 8.849830 1.107234 2.175655 2.176594 2.766935 2.767677 4.194406 4.192423 5.192733 5.174962 6.578260 7.088331 8.491876 9.375074 9.323728 10.665716 1.766340 0.000000 7.546972 10.117985 8.050532 10.903592 9.045278 2.176703 1.107127 2.766276 2.176079 4.194263 2.766336 5.183853 4.195280 6.564637 5.190125 8.170853 9.272309 10.335930 9.856327 11.048640 2.540095 3.093199 0.000000 7.600638 9.867335 7.612950 10.435696 8.830560 2.176463 1.107260 2.766247 2.176026 4.194297 2.766522 5.184767 4.195426 6.562456 5.190227 7.989870 9.216833 10.365322 9.543874 10.505403 3.093095 2.538806 1.765657 0.000000 5.042216 7.716257 5.746021 8.724496 6.838867 2.176664 2.765572 1.107293 4.194057 2.177374 5.189201 2.760670 6.581478 4.180243 7.684986 5.717229 6.781752 7.809501 7.585301 9.063427 2.541783 3.093969 2.534301 3.088250 0.000000 5.121494 7.384237 5.114379 8.132200 6.552503 2.176574 2.766604 1.107737 4.194618 2.176610 5.190234 2.761824 6.582271 4.175879 7.685962 5.454887 6.705305 7.847736 7.174635 8.392961 3.094297 2.539428 3.089968 2.535143 1.765791 0.000000 8.913625 11.860826 9.502922 12.827524 11.119624 2.767561 2.176312 4.194970 1.107028 5.191425 2.175906 6.577222 2.768367 7.673144 4.190532 9.679617 10.934896 11.814537 11.791939 13.108592 2.535717 3.090636 2.539926 3.093173 4.394580 4.736240 0.000000 8.959126 11.647555 9.135065 12.431926 10.945343 2.767511 2.176171 4.194886 1.107108 5.191562 2.175850 6.577929 2.768594 7.671375 4.190463 9.527261 10.887783 11.840237 11.531763 12.653681 3.089895 2.535961 3.093092 2.539213 4.735583 4.394179 1.765947 0.000000 4.141361 7.065653 4.449702 8.302114 7.045655 2.766625 4.193401 2.174849 5.191245 1.108010 6.580774 2.175796 7.689482 2.751151 9.046734 4.749475 6.205722 6.959458 7.327104 8.954200 3.092745 2.536256 4.734935 4.391541 3.093399 2.535602 5.372109 5.072214 0.000000 4.045633 7.417325 5.168129 8.889625 7.319264 2.763904 4.191779 2.175291 5.188266 1.107418 6.578541 2.177485 7.686397 2.758906 9.044271 5.052924 6.292758 6.919569 7.735948 9.592614 2.533451 3.088425 4.391953 4.733426 2.541020 3.093128 5.069168 5.367991 1.769903 0.000000 10.069029 12.573538 10.463851 13.211081 11.390060 4.196401 2.768195 5.191364 2.177180 6.582269 1.106918 7.681607 2.175429 9.033818 2.766172 10.664424 11.783518 12.867744 12.232467 13.223461 4.395620 4.736790 2.536662 3.090507 5.070962 5.370585 2.540887 3.093665 6.939460 6.709073 0.000000 10.109472 12.373037 10.131439 12.828037 11.220564 4.196390 2.768294 5.191484 2.177081 6.582451 1.106974 7.682390 2.175397 9.032414 2.765990 10.526669 11.740122 12.891538 11.982459 12.773490 4.736635 4.395207 3.090371 2.536890 5.369228 5.072032 3.093627 2.540277 6.710164 6.937432 1.764544 0.000000 2.590368 5.432072 3.750529 6.794017 4.953522 4.201936 5.196774 2.774325 6.588015 2.184075 7.692650 1.108513 9.056866 2.167115 10.207495 3.381330 4.336427 5.283944 5.544039 7.419136 4.402093 4.744374 5.076189 5.376045 2.541892 3.097502 6.717222 6.946540 3.100301 2.548541 7.612848 7.816016 0.000000 2.747353 4.950652 2.687890 6.012896 4.545690 4.197623 5.190539 2.768040 6.583017 2.183042 7.686509 1.110793 9.051629 2.166341 10.201384 2.919987 4.218635 5.345597 4.965640 6.579276 4.740318 4.400222 5.367471 5.070209 3.087181 2.535086 6.941484 6.714135 2.546258 3.101377 7.808079 7.607088 1.766198 0.000000 11.452213 14.065873 11.601301 14.719343 13.197477 5.193658 4.196617 6.583355 2.768912 7.690044 2.176891 9.047443 1.107609 10.189318 2.167802 12.008153 13.337202 14.331923 13.853795 14.810886 5.372171 5.073968 4.736985 4.395433 6.939863 6.711889 3.091926 2.538007 7.610218 7.809476 3.092967 2.539280 9.321640 9.148121 0.000000 11.416708 14.243050 11.893360 15.055049 13.342305 5.193888 4.196746 6.583480 2.769179 7.690119 2.176948 9.047005 1.107573 10.190800 2.167829 12.129504 13.375703 14.310725 14.071128 15.201441 5.073816 5.373223 4.395472 4.737251 6.711623 6.940798 2.538100 3.092737 7.813676 7.607266 2.539383 3.092992 9.151923 9.316394 1.767209 0.000000 2.099176 4.948031 2.510193 6.550966 5.656013 5.311187 6.682892 4.279537 7.810348 2.878926 9.158516 2.202515 10.328807 1.103742 11.657877 2.608740 4.051754 4.524855 5.593078 7.534021 5.516109 5.199675 7.032155 6.786774 4.807493 4.439720 7.950935 7.734879 2.665303 3.242114 9.417428 9.235940 3.102614 2.504092 10.272474 10.436432 0.000000 1.994177 5.572765 3.733852 7.422723 6.135274 5.236964 6.629379 4.240396 7.735608 2.807587 9.098752 2.210599 10.253928 1.104672 11.594604 3.240729 4.311993 4.570304 6.260782 8.426617 5.123044 5.408748 6.763312 6.981999 4.448020 4.772943 7.658726 7.852720 3.116655 2.589708 9.197939 9.359995 2.580559 3.115107 10.343215 10.196814 1.819267 0.000000 12.641163 15.104279 12.969363 15.639699 13.853918 6.621743 5.234484 7.731768 4.228309 9.091696 2.804542 10.242357 2.183123 11.573880 1.095911 13.220110 14.351154 15.447024 14.712410 15.559321 6.746603 6.973906 5.119188 5.415229 7.653474 7.855603 4.422055 4.761401 9.351689 9.181064 2.582607 3.127992 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9.749773 7.467849 11.194003 6.842142 12.150838 5.447842 13.583842 5.265558 14.606015 3.012625 2.415616 3.684542 0.000000 6.422535 3.596020 4.949070 1.482746 2.757113 10.056462 10.646033 8.709548 12.048654 8.388173 12.808891 7.173442 14.230148 7.285194 15.095438 5.228319 4.816236 5.995181 2.405275 0.000000 6.593187 9.685041 7.298738 10.600243 8.713158 1.110350 2.179828 2.181283 2.813900 2.808593 4.254904 4.253807 5.287660 5.243646 6.689442 7.414910 8.760135 9.612568 9.512545 10.839460 0.000000 6.597290 9.260724 6.709646 9.919069 8.268597 1.110218 2.179529 2.179941 2.806745 2.809301 4.250544 4.243972 5.277418 5.243305 6.682763 7.116347 8.557229 9.515210 8.990149 10.062026 1.776369 0.000000 7.730194 10.352561 8.317713 10.888027 8.850906 2.180321 1.110269 2.812710 2.180432 4.252872 2.811006 5.277419 4.255909 6.656364 5.277191 8.410524 9.584607 10.686764 9.867084 10.815091 2.532800 3.095360 0.000000 7.725915 9.947260 7.798283 10.215887 8.402592 2.179574 1.110165 2.804565 2.179928 4.248176 2.811894 5.261808 4.252480 6.649770 5.276579 8.140275 9.390395 10.590996 9.354181 10.025111 3.095054 2.537097 1.775765 0.000000 5.184877 7.952473 6.023608 8.752760 6.646223 2.180783 2.809393 1.109937 4.254859 2.180451 5.283122 2.805705 6.694271 4.221230 7.821573 5.943843 7.073437 8.131621 7.610707 8.904774 2.538781 3.096046 2.584588 3.125088 0.000000 5.188533 7.430166 5.293296 7.915904 6.054330 2.180358 2.811986 1.109597 4.251221 2.178527 5.282140 2.789791 6.687686 4.218069 7.818266 5.565932 6.820236 8.014977 6.948353 7.943072 3.096616 2.533750 3.141761 2.578743 1.775894 0.000000 9.111981 12.012757 9.630429 12.680237 10.800597 2.811165 2.180812 4.255393 1.110382 5.281985 2.179817 6.689596 2.813471 7.789060 4.250870 9.849564 11.189577 12.130537 11.681985 12.712681 2.585936 3.127912 2.537445 3.096025 4.453711 4.788653 0.000000 9.108582 11.664888 9.185666 12.107138 10.435362 2.811394 2.180091 4.249951 1.110357 5.278863 2.179743 6.677418 2.808235 7.784026 4.249197 9.619881 11.023485 12.046381 11.251342 12.046546 3.140260 2.578464 3.095900 2.534510 4.787127 4.438987 1.776028 0.000000 4.177400 6.987736 4.358684 7.971768 6.419074 2.800202 4.244551 2.178126 5.269605 1.109765 6.679626 2.184055 7.812046 2.782133 9.190406 4.701334 6.190312 7.026048 6.958236 8.409050 3.120587 2.571905 4.781518 4.439596 3.094051 2.535498 5.446802 5.150363 0.000000 4.155494 7.523710 5.208437 8.787298 6.962425 2.812684 4.252106 2.179070 5.286148 1.110329 6.691938 2.187935 7.831693 2.772304 9.205686 5.127057 6.450329 7.141833 7.602658 9.307367 2.584439 3.142364 4.441332 4.784147 2.529170 3.093432 5.170368 5.468779 1.778678 0.000000 10.296428 12.823152 10.742910 13.181654 11.216709 4.256292 2.815209 5.287248 2.181063 6.692933 1.110373 7.823396 2.180006 9.175124 2.801651 10.931555 12.126666 13.254205 12.251419 12.956785 4.447122 4.787720 2.586826 3.140920 5.171397 5.470271 2.534131 3.096094 7.036321 6.816021 0.000000 10.287764 12.491090 10.340467 12.623980 10.857680 4.252824 2.809446 5.277310 2.180739 6.685969 1.110309 7.807339 2.179701 9.165991 2.804369 10.719123 11.967086 13.171269 11.834155 12.296073 4.788529 4.446017 3.130102 2.581591 5.454785 5.160317 3.095906 2.537909 6.805836 7.041467 1.775795 0.000000 2.711265 5.697297 4.072950 6.905074 4.807675 4.255915 5.279784 2.807397 6.693438 2.186885 7.825489 1.107069 9.211723 2.167172 10.383443 3.630385 4.631023 5.598225 5.619309 7.386328 4.461343 4.787169 5.168338 5.443312 2.583855 3.113359 6.830373 7.040531 3.101137 2.549823 7.755050 7.934503 0.000000 2.737195 4.969540 2.899604 5.840546 3.998254 4.253317 5.285891 2.819368 6.688256 2.184454 7.826856 1.106156 9.203859 2.164469 10.381637 2.993399 4.260585 5.442330 4.720624 6.230634 4.793265 4.433777 5.479468 5.159017 3.157722 2.580403 7.046910 6.800479 2.529192 3.101907 7.963976 7.740480 1.782652 0.000000 11.649830 14.129926 11.705137 14.423228 12.755453 5.280665 4.250274 6.684439 2.810302 7.819904 2.178240 9.190977 1.109340 10.344093 2.181963 12.154592 13.531574 14.594306 13.624686 14.220977 5.467195 5.157006 4.786435 4.439274 7.040576 6.803373 3.138086 2.578547 7.728895 7.953878 3.093722 2.532034 9.462707 9.280667 0.000000 11.655278 14.422681 12.059806 14.912645 13.061591 5.280822 4.252676 6.690400 2.807960 7.823231 2.178567 9.202534 1.109345 10.349563 2.181815 12.340218 13.671126 14.667064 13.987464 14.795320 5.167613 5.450931 4.449886 4.785500 6.822209 7.039928 2.581684 3.125665 7.929417 7.752034 2.535411 3.093716 9.311193 9.466085 1.774621 0.000000 2.125924 4.980480 2.460465 6.445937 5.196778 5.286673 6.694875 4.259279 7.828967 2.817134 9.210909 2.190746 10.390945 1.105189 11.750499 2.575587 4.049501 4.599076 5.377989 7.280961 5.464881 5.169720 7.048895 6.817414 4.792536 4.449456 7.951720 7.748156 2.597857 3.140517 9.474921 9.300510 3.096565 2.522063 10.326662 10.480968 0.000000 2.060032 5.687187 3.772204 7.413502 5.828843 5.319518 6.718382 4.275588 7.865262 2.846021 9.239767 2.199067 10.430312 1.102520 11.783003 3.277141 4.410008 4.748948 6.167477 8.285070 5.205300 5.512454 6.832122 7.063618 4.450148 4.802408 7.791135 7.995800 3.193555 2.621059 9.325669 9.493032 2.523628 3.098304 10.526278 10.372760 1.811950 0.000000 12.900417 15.361893 13.258117 15.596619 13.692856 6.725159 5.320017 7.863723 4.284183 9.241659 2.844899 10.418929 2.198034 11.752270 1.106535 13.506968 14.714362 15.857731 14.734083 15.265865 6.846870 7.071191 5.203707 5.501890 7.788271 7.989068 4.471074 4.813593 9.489443 9.332054 2.616885 3.169821 10.371883 10.527489 3.108241 2.546653 11.996260 11.887510 0.000000 12.892336 15.081908 12.931205 15.122283 13.395003 6.722643 5.314994 7.855501 4.283858 9.236211 2.841708 10.405526 2.198065 11.744692 1.106532 13.333254 14.580408 15.786755 14.383900 14.701974 7.075291 6.843942 5.492382 5.197852 7.977895 7.776547 4.814907 4.474549 9.319298 9.499214 3.160155 2.616277 10.505493 10.356595 2.549423 3.108227 11.858431 12.020077 1.785529 0.000000 13.729651 16.199690 13.920049 16.417270 14.644242 7.362101 6.099638 8.670761 4.781732 9.940844 3.540423 11.239057 2.205051 12.485497 1.105674 14.287010 15.588092 16.698161 15.609444 16.104821 7.470069 7.459731 6.268646 6.265067 8.793764 8.786832 4.941343 4.936400 10.005581 10.025451 3.819684 3.819788 11.344320 11.336693 2.529326 2.531618 12.587648 12.626795 1.787422 1.787384 0.000000 2.545870 2.122386 3.214350 3.905671 2.559910 8.341448 9.336552 6.845062 10.796791 5.995447 11.867692 4.456648 13.300985 3.979396 14.410163 2.151574 1.105142 2.195766 2.611434 4.937782 8.669842 8.617440 9.283557 9.224719 6.764750 6.698008 11.056889 11.007086 6.384445 6.434888 11.831317 11.777785 4.312527 4.243000 13.466882 13.512354 4.500644 4.533537 14.423483 14.376765 15.406890 0.000000 3.468187 2.654917 3.394225 4.738069 4.750445 9.664698 10.932716 8.376199 12.224303 7.122116 13.499365 5.844556 14.791815 4.653545 16.064950 2.808185 2.180208 1.102893 4.010479 6.174111 9.883002 9.650792 11.112484 10.898960 8.603875 8.334171 12.400306 12.209678 7.112640 7.411839 13.649826 13.471402 6.152257 5.776346 14.775207 14.935585 4.581664 5.020948 16.232025 16.080635 16.970074 3.108161 0.000000 2.739732 3.378821 3.864471 5.602808 4.883948 9.112733 10.364945 7.787420 11.684770 6.551870 12.946092 5.222463 14.261470 4.050272 15.521918 2.802622 2.169469 1.102456 4.542713 6.918950 9.199046 9.281798 10.392446 10.457958 7.819106 7.914513 11.755812 11.814065 6.792717 6.664435 12.972213 13.019373 5.257846 5.410302 14.363455 14.318470 4.375363 4.144669 15.583980 15.622455 16.441291 2.535664 1.797380 0.000000 3.993091 2.640093 4.401888 4.666839 4.530546 10.361653 11.514936 8.952471 12.903234 7.848593 14.085615 6.408988 15.458891 5.432580 16.653480 3.501381 2.169644 1.102503 3.883585 6.048864 10.580479 10.516336 11.535627 11.468004 8.972798 8.896205 13.083454 13.023834 8.061395 8.127999 14.107331 14.045744 6.421790 6.332710 15.554784 15.608514 5.681244 5.744589 16.713811 16.659847 17.611352 2.528831 1.790364 1.796569 0.000000 7.351973 4.281160 5.734265 2.054104 3.820553 10.999453 11.582422 9.692985 12.950666 9.354503 13.695953 8.173345 15.090634 8.218381 15.939341 6.092703 5.630156 6.664792 3.284609 1.098444 11.803575 10.943088 11.795870 10.924461 9.936576 8.900072 13.643099 12.895895 9.302471 10.283706 13.884039 13.142893 8.438175 7.222084 15.036141 15.687397 8.129786 9.221667 16.145604 15.505235 16.934339 5.846319 6.727907 7.655928 6.641662 0.000000 6.250489 3.955535 4.630497 2.131139 2.759022 9.241881 9.780637 7.962865 11.145180 7.737395 11.880859 6.649981 13.277873 6.908698 14.132908 5.095319 5.011164 6.314453 2.701873 1.102770 10.080278 9.200604 10.007566 9.110460 8.229206 7.127748 11.852442 11.104128 7.702254 8.717518 12.075454 11.334182 6.944199 5.632656 13.235994 13.875352 6.847658 7.960711 14.341242 13.715333 15.129325 5.161605 6.457518 7.164335 6.545640 1.815139 0.000000 6.646550 3.960066 5.505563 2.134373 2.729025 10.233126 10.734964 8.837888 12.182636 8.619535 12.869753 7.352997 14.332391 7.574232 15.135766 5.586522 5.037014 6.254675 2.698883 1.103016 11.004692 10.352218 10.794953 10.117579 8.899746 8.082683 12.841441 12.276036 8.774525 9.515806 12.927040 12.357244 7.404100 6.442099 14.404325 14.895753 7.722790 8.531563 15.229965 14.741938 16.174149 4.917270 6.608000 7.117834 6.205630 1.816023 1.800930 0.000000 0.5833560 0.0670305 0.0614018 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= 236 236 236 236 236 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 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= 15576 NPrTT= 77532 LenC2= 10992 LenP2D= 33421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.24D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 237 237 237 237 237 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -962.713766688347 -962.714735420089 -0.000968731742 -963.107166332803 -0.392430912714 -962.982246703760 0.124919629043 -963.236090159330 -0.253843455570 -963.278806067665 -0.042715908335 -963.279713854091 -0.000907786426 -963.280187696203 -0.000473842112 -963.280202532284 -0.000014836080 -963.280087677968 0.000114854315 -963.280086527928 0.000001150041 -963.280088145167 -0.000001617239 -963.280088130532 0.000000014635 -963.280088154751 -0.000000024219 -963.280088157503 -0.000000002752 -963.280088157568 -0.000000000065 -963.280088157578 -0.000000000010 -963.280088158 17 9.594618035334e+02 -5.251180734944e+03 1.827842117349e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795350. IVT= 218326 IEndB= 218326 NGot= 939524096 MDV= 398215915 LenX= 398215915 LenY= 398149938 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.69669316e-01 -2.46812891e-01 -4.07321971e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010105790 -0.010201196 -0.016087531 -0.006641187 0.001906869 0.002136655 0.006197476 0.038553305 0.059567921 -0.004069332 0.005302042 -0.002107824 0.044718492 -0.047047712 0.007015225 -0.001884516 -0.004926013 0.003708227 0.001637485 0.005062015 -0.003534847 0.001055628 0.004529920 -0.002706449 -0.001613152 -0.005044203 0.003737000 -0.001481411 -0.002262371 0.002441319 0.002782730 0.004622004 -0.003000681 -0.000227402 0.001098166 0.002951085 0.000849587 -0.000567795 0.000648761 0.000564501 -0.001587145 -0.005429149 0.006068740 0.001050729 0.000527310 -0.008265365 -0.037780438 -0.047619969 -0.003057460 -0.000270021 0.005714371 -0.003188043 0.002601336 -0.017803737 -0.036779504 0.041064671 -0.008975761 -0.008191037 0.005554174 0.003869617 0.000355096 -0.001255624 -0.001665529 -0.000369880 0.001180228 0.001511117 0.000315268 -0.001251890 -0.001608595 -0.000330527 0.001274916 0.001438730 0.000276305 -0.001013004 -0.001687057 -0.000245165 0.001321347 0.000907309 0.000395409 -0.001244041 -0.001661093 -0.000306036 0.001295400 0.001559743 0.000172612 0.000717550 0.001169864 0.000469968 -0.001041443 -0.001374295 0.000341750 -0.001472601 -0.001686736 -0.000387223 0.001317965 0.001737044 0.000688033 0.001548393 -0.003271805 0.001097031 0.002345655 -0.002541751 -0.001018675 0.000852841 0.000693344 -0.000611363 -0.000665960 -0.001235227 0.002918053 0.001277197 0.000827515 0.006685352 0.003039916 0.002723612 -0.000573218 -0.006410437 -0.002437059 -0.002485395 0.000651716 0.006357173 0.006936043 0.001814545 0.000067320 0.000272057 0.008554775 -0.001342210 0.001996804 0.001462111 0.003049863 0.001347330 -0.001075317 -0.000934032 -0.001180330 -0.003468437 0.000943909 0.000786932 -0.004041163 0.006712290 0.003744513 -0.001588695 0.004491024 0.000338815 -0.005784280 0.002203988 0.059567921 0.011212070 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -963.294383545259 -963.294393369243 -0.000009823984 -963.294393291978 0.000000077265 -963.294393412089 -0.000000120111 -963.294393434483 -0.000000022394 -963.294393436743 -0.000000002261 -963.294393436976 -0.000000000233 -963.294393437020 -0.000000000044 -963.294393437 8 9.585737206705e+02 -5.228525080548e+03 1.817112387900e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795350. IVT= 218326 IEndB= 218326 NGot= 939524096 MDV= 398215915 LenX= 398215915 LenY= 398149938 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 -18.814050 -18.813815 -18.810681 -18.767306 -18.764597 -10.069692 -10.033545 -9.984584 -9.956195 -9.954689 -9.903197 -9.897495 -9.896213 -9.889296 -9.886579 -9.885468 -9.884748 -9.883779 -9.883007 -9.877144 -1.047089 -1.012978 -0.967518 -0.939463 -0.936339 -0.741539 -0.730873 -0.718624 -0.696727 -0.669038 -0.661468 -0.633484 -0.603862 -0.584159 -0.555977 -0.536009 -0.521468 -0.510773 -0.507176 -0.494451 -0.486815 -0.474029 -0.437209 -0.429929 -0.423634 -0.419890 -0.415904 -0.406919 -0.397967 -0.392808 -0.384985 -0.379512 -0.375107 -0.370662 -0.364645 -0.357496 -0.355390 -0.350521 -0.343963 -0.342188 -0.324931 -0.323536 -0.321664 -0.310274 -0.305839 -0.300329 -0.299321 -0.291949 -0.284557 -0.281804 -0.275645 -0.273526 -0.269695 -0.268303 -0.264060 -0.259909 -0.250218 -0.242255 -0.232982 -0.051441 -0.026206 0.017994 0.042192 0.072740 0.083310 0.086402 0.089132 0.092416 0.096362 0.105220 0.108785 0.109118 0.113876 0.129347 0.131082 0.133160 0.140567 0.145179 0.150328 0.153012 0.159619 0.162525 0.163720 0.169201 0.171289 0.171993 0.175309 0.176780 0.178547 0.180406 0.182234 0.188090 0.191209 0.194844 0.196985 0.198389 0.207978 0.213859 0.219235 0.225534 0.227359 0.231133 0.232475 0.237404 0.243888 0.244797 0.246542 0.254267 0.262265 0.264404 0.277342 0.278459 0.280122 0.281046 0.297849 0.300808 0.303734 0.308495 0.311077 0.317627 0.320592 0.324913 0.340138 0.341194 0.345143 0.357285 0.363570 0.374602 0.378674 0.379084 0.388465 0.393402 0.399829 0.411926 0.426098 0.435778 0.446751 0.454798 0.457698 0.471035 0.477007 0.490983 0.495729 0.500899 0.505044 0.514534 0.525486 0.541101 0.547793 0.551034 0.576231 0.591130 0.604974 0.646124 0.665253 0.674115 0.718144 0.730137 0.745383 0.758970 0.769854 0.801410 0.825916 0.832893 0.848282 0.852634 0.859567 0.873751 0.884446 0.896079 0.904969 0.906557 0.932744 0.941067 0.952814 0.961239 0.972350 0.974951 0.985333 0.993636 1.004348 1.019969 1.024666 1.025360 1.040306 1.058763 1.069933 1.080710 1.085994 1.093503 1.098409 1.105096 1.116601 1.129047 1.132788 1.137871 1.166016 1.170232 1.173601 1.176897 1.180792 1.188354 1.201516 1.227767 1.279266 1.326796 1.341530 1.359517 1.386246 1.451917 1.546688 1.632330 1.659478 1.702752 1.751888 1.764723 22.341668 22.394563 22.475928 22.500872 22.524823 22.561018 22.563309 22.592413 22.620729 22.623047 22.646029 22.664136 22.677255 22.688024 22.693485 41.483623 41.504806 41.517968 41.532549 41.548402 29.116040 29.115367 29.115619 29.116822 29.117435 15.958591 15.956414 15.958382 15.958745 15.958442 15.955788 15.957154 15.958197 15.958100 15.958110 15.958939 15.958154 15.958177 15.958238 15.957729 2.430079 2.493588 2.654802 2.835343 2.837240 1.501469 1.435818 1.385924 1.413793 1.537318 1.604860 1.498090 1.525302 1.614595 1.675847 1.665144 1.265451 1.260057 1.228794 1.812544 1.668733 1.344451 1.226292 1.128842 1.829917 1.296072 1.808742 1.369654 1.435455 1.571177 1.272885 1.181065 1.084739 1.381403 1.386371 1.319618 1.249304 1.151354 1.513713 1.300846 1.454153 1.424618 1.530730 1.422103 2.098311 1.234051 1.594988 1.388734 1.191757 1.069625 1.173573 1.042546 1.010955 2.338819 2.003236 2.330095 1.925968 2.510636 2.394822 2.313653 2.551936 2.388860 2.130084 1.708175 1.040946 1.230177 1.232096 1.016787 1.399452 1.166993 1.281413 1.319233 1.217345 1.281733 1.085782 1.301257 1.720150 1.582702 0.977519 0.905406 1.510467 1.551778 1.154408 1.291226 1.153227 1.126484 1.281123 1.142076 1.355657 0.910581 1.471216 1.131464 1.102565 1.146057 1.348258 1.161390 1.458098 1.663248 1.442210 1.223230 2.435184 1.544092 1.218598 1.590380 1.634414 1.717670 1.665220 1.594275 1.385252 1.603424 1.523542 1.934264 1.704881 1.265962 1.800231 1.534318 1.088148 1.138030 1.196565 1.699320 1.572807 1.546276 1.645686 1.992686 1.796731 1.688856 1.572466 1.774498 1.799345 1.658315 1.785097 1.582383 2.107597 2.186072 2.421600 1.883361 1.749199 1.978866 2.062626 2.344955 2.399324 2.584620 2.979754 2.190886 2.842952 2.781062 1.449742 2.248733 1.982514 1.249871 1.998370 2.123163 2.393919 2.424884 2.542687 2.407614 2.305208 2.533199 2.201933 2.532627 2.571323 2.766634 2.814135 2.589907 2.836474 2.956754 2.672992 2.896387 2.886460 2.912731 2.954429 2.799465 2.916480 3.085910 3.015663 3.035990 2.385058 3.066705 3.076391 2.996427 3.048664 3.062037 2.432986 3.051203 2.539954 2.670921 2.634731 2.531405 2.573949 2.616209 2.694121 2.716930 2.694007 2.568110 2.708520 2.561556 2.589061 2.623008 2.579249 2.603660 2.736360 2.618267 2.659788 2.722461 2.774423 2.902422 3.074022 2.965736 2.993158 2.840949 2.874969 5.141665 5.114587 5.013215 5.274200 5.341959 57.396427 57.406273 57.414800 57.390938 57.412748 57.403366 57.408331 57.410772 57.402444 57.386058 57.395718 57.383701 57.376387 57.375944 57.371109 105.849083 105.846980 105.848437 105.843358 105.839821 9.585737206705D+02 PT4267.600S 2018-02-14T09:24:24.000+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 46 47 48 O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.256834 -0.233599 -0.179395 -0.233062 -0.244446 -0.393224 -0.392367 -0.392592 -0.381825 -0.395370 -0.360117 -0.373062 -0.359877 -0.336242 -0.709995 0.236194 -0.119252 -0.713532 0.311696 -0.508725 0.198010 0.199900 0.197904 0.199085 0.201101 0.205737 0.194437 0.195159 0.204063 0.198364 0.191975 0.192452 0.213997 0.239656 0.196747 0.196401 0.230058 0.225342 0.213128 0.213377 0.218068 0.268454 0.243452 0.239326 0.238315 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22.52482 22.56102 22.56331 22.59241 22.62073 22.62305 22.64603 22.66414 22.67725 22.68802 22.69349 41.48362 41.50481 41.51797 41.53255 41.54840 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 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 1.13240 0.85928 0.94941 0.90258 1.02545 1.22462 1.16594 0.22705 0.43710 0.34126 1.13240 0.85926 0.95407 0.89829 1.19314 1.23806 0.98771 0.39399 0.41235 0.16692 1.13254 0.85913 0.97816 0.85605 1.25540 1.03790 1.08084 0.41556 0.31055 0.29161 1.13239 0.85929 0.95577 0.87948 1.19723 1.23993 0.98223 0.39852 0.43239 0.16197 1.13254 0.85917 0.97526 0.85599 1.04750 1.05939 1.27299 0.28621 0.34682 0.43893 1.17431 0.81421 0.72353 0.61927 0.86242 0.88699 0.90217 0.06264 0.15893 0.17856 1.17431 0.81421 0.72360 0.61893 0.86373 0.88580 0.90174 0.06290 0.15728 0.17954 1.17431 0.81421 0.72364 0.62099 0.86296 0.88604 0.90295 0.06256 0.15430 0.18261 1.17431 0.81422 0.72388 0.61784 0.86332 0.88606 0.90168 0.06304 0.15573 0.17257 1.17430 0.81423 0.72241 0.62652 0.85572 0.89204 0.90545 0.05935 0.15663 0.17106 1.17432 0.81423 0.72489 0.61183 0.86307 0.88501 0.90113 0.05255 0.15307 0.17318 1.17427 0.81422 0.72583 0.61517 0.86121 0.89264 0.91586 0.05835 0.13828 0.17812 1.17431 0.81428 0.72450 0.60699 0.85870 0.88739 0.90251 0.07068 0.15136 0.16586 1.17445 0.81410 0.74832 0.63605 0.69811 0.90670 0.96623 0.03497 0.14915 0.19610 1.17427 0.81436 0.72498 0.68415 0.89639 0.89927 0.90281 0.19205 0.19979 0.20832 1.17464 0.81395 0.80850 0.23086 0.85798 0.78996 0.78856 0.07383 0.11891 0.08430 1.17444 0.81398 0.74548 0.59459 0.82929 0.96756 0.75538 0.07045 0.13632 0.02077 1.17421 0.81429 0.72652 0.70336 0.90753 0.93021 0.88481 0.18340 0.21217 0.16268 1.17452 0.81428 0.80887 0.13360 0.82603 0.80768 0.81461 0.11614 0.13498 0.03596 1.17437 0.81432 0.75226 0.67746 0.97044 0.92246 0.73556 0.19345 0.16719 0.09815 0.51386 0.29354 0.51372 0.29148 0.51375 0.29361 0.51368 0.29254 0.51368 0.29007 0.51350 0.28481 0.51368 0.29706 0.51362 0.29652 0.51315 0.28594 0.51369 0.29486 0.51353 0.29873 0.51351 0.29823 0.51216 0.27682 0.51135 0.24950 0.51416 0.29084 0.51419 0.29128 0.51020 0.25695 0.51581 0.25780 0.51095 0.27941 0.51093 0.27916 0.51141 0.27350 0.50765 0.22929 0.50722 0.25256 0.50610 0.25899 0.50790 0.25092 0.51276 0.24875 0.50986 0.24319 0.51020 0.24878 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 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.265099 -0.236188 -0.217740 -0.239215 -0.274795 -0.383031 -0.382034 -0.384576 -0.372655 -0.377714 -0.353276 -0.373952 -0.356584 -0.324178 -0.696397 0.258517 -0.108247 -0.699177 0.333323 -0.505662 0.192597 0.194802 0.192641 0.193783 0.196255 0.201687 0.189259 0.189867 0.200908 0.191454 0.187749 0.188258 0.211024 0.239155 0.194994 0.194536 0.232853 0.226382 0.209640 0.209907 0.215093 0.263057 0.240210 0.234915 0.241188 0.238494 0.246953 0.241020 0.00000 5.10923551e-01 -3.02870436e-01 -4.28226480e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2986 -0.7698 -1.0884 1.8611 -125.0799 -125.3477 -107.7001 8.0176 -1.4286 -4.6720 -5.7040 -5.9718 11.6758 8.0176 -1.4286 -4.6720 -177.9238 33.0595 53.8024 -61.9739 -29.9215 -0.2019 -127.1973 2.2184 4.4954 27.9180 -20561.1410 -595.1385 -1849.3050 241.4152 -745.0883 -38.6003 294.2575 -861.9308 229.4249 -3422.4277 -3326.7264 -418.2190 23.7933 -235.9729 66.7339 0 -963.2943934 7.959E-9 7.752E-6 -4.2407799,-4.439869,8.6806489,5.960855,-1.0621575,-3.4735086 C01[X(C15H28O5)] 0.5109236 -0.3028704 -0.4282265 @ -0.000014919 -0.000002002 0.000018360 0.000011690 -0.000015801 0.000025599 -0.000002527 0.000003581 0.000008387 0.000008706 -0.000007139 -0.000018090 0.000017541 -0.000007863 -0.000000117 -0.000001293 0.000000663 -0.000000708 0.000000368 0.000001545 0.000002442 -0.000001387 0.000000097 0.000001091 -0.000000830 -0.000000026 0.000002170 0.000008723 0.000004045 0.000000593 -0.000000275 0.000000588 0.000002879 -0.000009636 -0.000003058 -0.000004543 -0.000000673 0.000000116 0.000000401 0.000015970 0.000015708 -0.000009321 -0.000000201 0.000000069 0.000007133 0.000005880 -0.000019975 -0.000022654 0.000019035 0.000013037 -0.000012958 -0.000003470 -0.000005394 -0.000005017 -0.000045285 0.000024375 -0.000015110 0.000005122 -0.000003704 0.000008248 0.000000044 0.000001460 0.000002513 0.000000192 0.000001029 0.000002457 -0.000000163 0.000000864 0.000000638 0.000000193 -0.000000451 0.000000993 0.000000506 0.000000456 0.000000742 0.000000160 0.000000418 -0.000000337 0.000000069 0.000001354 0.000003413 -0.000000722 0.000000943 0.000003521 -0.000002929 0.000000412 0.000002122 -0.000000249 -0.000000268 0.000002077 0.000000010 0.000000744 0.000001695 -0.000000008 -0.000000305 0.000002117 0.000005123 0.000000729 -0.000000691 -0.000000929 -0.000001333 0.000001093 -0.000002048 0.000000689 0.000005002 0.000000464 0.000001903 0.000005286 0.000002095 -0.000000407 0.000002732 -0.000005689 -0.000000017 0.000000670 -0.000001242 -0.000000091 0.000002530 -0.000000609 0.000000875 0.000002754 -0.000000030 -0.000000067 0.000003183 -0.000003687 0.000000225 -0.000001462 0.000000146 0.000000500 -0.000002335 0.000000858 0.000004776 -0.000004437 0.000003184 -0.000001160 -0.000004189 -0.000002023 -0.000002335 -0.000007179 -0.000000976 -0.000005997 -0.000006377 -0.000004280 -0.000003809 -0.000007317 260.15749999999986 AuxInfo=1/0/N:15,18,20,13,11,9,7,6,8,10,12,14,17,16,19,3,5,4,1,2/CRV:14.3,15.3,16.1,17.1/rA:48OOO1OO1CCCCCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s1s12;s13;s1s3;s2s16;s17;s2s4s5;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000254387 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C15H28O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.15749999999986 0 1 AuxInfo=1/0/N:15,18,20,13,11,9,7,6,8,10,12,14,17,16,19,3,5,4,1,2/CRV:14.3,15.3,16.1,17.1/rA:48OOO1OO1CCCCCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s1s12;s13;s1s3;s2s16;s17;s2s4s5;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11311.inp" -scrdir="/scratch/" chk=000254387-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000254387 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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| 0.000081 0.000029 0.053943 0.011947 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.658845e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1489.5445606147 256 592 256 79 79 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 0 260.15749999999986 AuxInfo=1/0/N:15,18,20,13,11,9,7,6,8,10,12,14,17,16,19,3,5,4,1,2/CRV:14.3,15.3,16.1,17.1/rA:48OOO1OO1CCCCCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s1s12;s13;s1s3;s2s16;s17;s2s4s5;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.668386 0.000000 2.339667 2.818803 0.000000 5.462873 2.227735 4.033000 0.000000 3.961473 2.353464 3.252025 2.349291 0.000000 6.413125 9.210304 6.830734 9.926515 8.083547 0.000000 7.647971 10.217370 7.991704 10.708317 8.812315 1.545356 0.000000 5.067407 7.784270 5.572844 8.538278 6.605207 1.544988 2.580579 0.000000 8.979173 11.629984 9.278756 12.119410 10.295190 2.582223 1.545336 3.964092 0.000000 3.871144 6.908151 4.531064 7.967132 6.165154 2.579662 3.962830 1.545590 5.161875 0.000000 10.230587 12.708524 10.487391 13.026995 11.179838 3.965622 2.582620 5.163186 1.545412 6.508959 0.000000 2.494911 5.481706 3.392099 6.654560 4.774875 3.957863 5.153474 2.572949 6.502177 1.546793 7.736027 0.000000 11.553200 14.106982 11.783396 14.440340 12.647671 5.165169 3.966212 6.510561 2.582952 7.744806 1.545830 9.068707 0.000000 1.498738 4.916472 2.791117 6.476751 4.910834 5.124761 6.472557 3.929784 7.706966 2.545104 9.038938 1.533236 10.289881 0.000000 12.807262 15.222796 13.010309 15.421485 13.617663 6.506830 5.159304 7.739856 3.961546 9.070446 2.576691 10.312645 1.544110 11.607087 0.000000 1.390659 2.469679 1.247262 4.191385 3.061040 7.063501 8.234639 5.699722 9.584836 4.609724 10.791900 3.235807 12.131794 2.457406 13.352367 0.000000 2.379064 1.481518 2.493206 3.594311 2.765537 8.419503 9.513610 6.984494 10.921250 5.987126 12.065472 4.513579 13.453680 3.785925 14.621309 1.539369 0.000000 3.026815 2.408529 3.469646 4.620366 4.240939 9.405198 10.611058 8.037922 11.963396 6.866705 13.188625 5.476597 14.530578 4.410596 15.761541 2.551979 1.533297 0.000000 4.185623 1.387249 3.113323 1.378192 1.251632 8.911080 9.749773 7.467849 11.194002 6.842142 12.150838 5.447841 13.583842 5.265558 14.606015 3.012625 2.415615 3.684542 0.000000 6.422536 3.596020 4.949070 1.482746 2.757113 10.056462 10.646033 8.709548 12.048654 8.388173 12.808891 7.173442 14.230148 7.285195 15.095438 5.228319 4.816237 5.995181 2.405276 0.000000 6.593187 9.685041 7.298738 10.600243 8.713157 1.110349 2.179828 2.181283 2.813900 2.808593 4.254904 4.253807 5.287660 5.243646 6.689443 7.414910 8.760135 9.612568 9.512544 10.839460 0.000000 6.597290 9.260724 6.709646 9.919068 8.268598 1.110219 2.179529 2.179941 2.806744 2.809301 4.250544 4.243972 5.277418 5.243305 6.682764 7.116347 8.557229 9.515210 8.990149 10.062026 1.776369 0.000000 7.730194 10.352561 8.317714 10.888026 8.850906 2.180321 1.110269 2.812711 2.180432 4.252872 2.811005 5.277420 4.255909 6.656363 5.277191 8.410524 9.584608 10.686765 9.867085 10.815091 2.532800 3.095360 0.000000 7.725916 9.947260 7.798284 10.215887 8.402593 2.179575 1.110165 2.804565 2.179927 4.248176 2.811893 5.261809 4.252480 6.649770 5.276579 8.140276 9.390396 10.590996 9.354181 10.025111 3.095054 2.537098 1.775765 0.000000 5.184876 7.952473 6.023608 8.752760 6.646223 2.180782 2.809393 1.109937 4.254859 2.180450 5.283122 2.805705 6.694271 4.221229 7.821573 5.943843 7.073437 8.131621 7.610707 8.904774 2.538781 3.096046 2.584588 3.125088 0.000000 5.188533 7.430166 5.293296 7.915903 6.054330 2.180359 2.811986 1.109597 4.251221 2.178526 5.282140 2.789791 6.687686 4.218068 7.818267 5.565932 6.820236 8.014977 6.948353 7.943071 3.096616 2.533751 3.141762 2.578744 1.775894 0.000000 9.111981 12.012757 9.630430 12.680237 10.800597 2.811165 2.180812 4.255393 1.110383 5.281985 2.179816 6.689596 2.813471 7.789059 4.250870 9.849564 11.189577 12.130537 11.681985 12.712681 2.585936 3.127912 2.537444 3.096025 4.453711 4.788653 0.000000 9.108582 11.664888 9.185667 12.107139 10.435363 2.811395 2.180091 4.249951 1.110357 5.278863 2.179743 6.677419 2.808234 7.784025 4.249197 9.619881 11.023486 12.046382 11.251342 12.046546 3.140260 2.578464 3.095900 2.534511 4.787127 4.438987 1.776028 0.000000 4.177400 6.987736 4.358684 7.971768 6.419075 2.800202 4.244550 2.178126 5.269604 1.109766 6.679625 2.184055 7.812046 2.782133 9.190406 4.701335 6.190312 7.026049 6.958236 8.409050 3.120586 2.571905 4.781517 4.439596 3.094051 2.535498 5.446801 5.150363 0.000000 4.155494 7.523710 5.208437 8.787298 6.962425 2.812683 4.252106 2.179070 5.286147 1.110329 6.691938 2.187935 7.831692 2.772303 9.205686 5.127057 6.450329 7.141833 7.602658 9.307367 2.584439 3.142364 4.441331 4.784148 2.529170 3.093431 5.170368 5.468779 1.778678 0.000000 10.296429 12.823152 10.742911 13.181654 11.216710 4.256292 2.815210 5.287249 2.181064 6.692934 1.110373 7.823397 2.180006 9.175124 2.801651 10.931556 12.126667 13.254206 12.251420 12.956786 4.447122 4.787721 2.586827 3.140920 5.171397 5.470272 2.534131 3.096094 7.036322 6.816022 0.000000 10.287764 12.491091 10.340467 12.623980 10.857681 4.252824 2.809446 5.277310 2.180739 6.685969 1.110309 7.807339 2.179700 9.165991 2.804369 10.719123 11.967086 13.171270 11.834155 12.296073 4.788529 4.446017 3.130102 2.581591 5.454785 5.160317 3.095906 2.537909 6.805836 7.041467 1.775795 0.000000 2.711265 5.697297 4.072950 6.905074 4.807675 4.255915 5.279784 2.807397 6.693438 2.186885 7.825489 1.107068 9.211723 2.167172 10.383444 3.630385 4.631023 5.598225 5.619309 7.386328 4.461343 4.787169 5.168338 5.443313 2.583855 3.113359 6.830373 7.040531 3.101137 2.549823 7.755050 7.934504 0.000000 2.737195 4.969540 2.899605 5.840546 3.998254 4.253317 5.285890 2.819367 6.688256 2.184453 7.826855 1.106156 9.203858 2.164470 10.381637 2.993400 4.260586 5.442331 4.720624 6.230634 4.793265 4.433777 5.479467 5.159017 3.157721 2.580402 7.046910 6.800479 2.529192 3.101907 7.963977 7.740480 1.782651 0.000000 11.649830 14.129926 11.705137 14.423228 12.755453 5.280665 4.250274 6.684439 2.810302 7.819904 2.178240 9.190978 1.109340 10.344092 2.181964 12.154593 13.531574 14.594307 13.624686 14.220977 5.467195 5.157006 4.786435 4.439274 7.040576 6.803373 3.138086 2.578547 7.728895 7.953877 3.093722 2.532034 9.462707 9.280666 0.000000 11.655278 14.422682 12.059807 14.912645 13.061591 5.280822 4.252676 6.690400 2.807961 7.823231 2.178567 9.202534 1.109345 10.349563 2.181815 12.340218 13.671126 14.667065 13.987464 14.795320 5.167613 5.450932 4.449886 4.785499 6.822209 7.039928 2.581684 3.125665 7.929417 7.752034 2.535410 3.093715 9.311194 9.466084 1.774620 0.000000 2.125924 4.980481 2.460465 6.445937 5.196778 5.286672 6.694874 4.259278 7.828966 2.817133 9.210908 2.190746 10.390945 1.105189 11.750499 2.575587 4.049502 4.599077 5.377989 7.280961 5.464880 5.169719 7.048895 6.817414 4.792536 4.449456 7.951720 7.748156 2.597857 3.140517 9.474921 9.300510 3.096565 2.522064 10.326662 10.480968 0.000000 2.060032 5.687187 3.772205 7.413502 5.828843 5.319517 6.718381 4.275587 7.865261 2.846020 9.239766 2.199067 10.430311 1.102519 11.783003 3.277141 4.410008 4.748949 6.167477 8.285070 5.205299 5.512454 6.832121 7.063618 4.450148 4.802407 7.791134 7.995800 3.193555 2.621058 9.325669 9.493031 2.523627 3.098304 10.526277 10.372759 1.811951 0.000000 12.900417 15.361893 13.258117 15.596618 13.692857 6.725159 5.320018 7.863723 4.284183 9.241659 2.844899 10.418930 2.198034 11.752270 1.106535 13.506969 14.714362 15.857732 14.734083 15.265865 6.846870 7.071191 5.203707 5.501890 7.788271 7.989068 4.471074 4.813592 9.489443 9.332053 2.616885 3.169821 10.371883 10.527488 3.108241 2.546652 11.996260 11.887510 0.000000 12.892336 15.081908 12.931206 15.122283 13.395004 6.722643 5.314995 7.855502 4.283858 9.236211 2.841709 10.405526 2.198065 11.744692 1.106531 13.333255 14.580408 15.786756 14.383900 14.701974 7.075291 6.843942 5.492383 5.197852 7.977895 7.776547 4.814908 4.474549 9.319298 9.499214 3.160155 2.616277 10.505493 10.356594 2.549423 3.108226 11.858431 12.020077 1.785528 0.000000 13.729651 16.199690 13.920050 16.417270 14.644243 7.362101 6.099638 8.670761 4.781732 9.940844 3.540423 11.239058 2.205051 12.485497 1.105674 14.287011 15.588092 16.698162 15.609444 16.104820 7.470069 7.459731 6.268646 6.265067 8.793764 8.786833 4.941343 4.936400 10.005581 10.025450 3.819684 3.819787 11.344320 11.336692 2.529326 2.531618 12.587648 12.626795 1.787421 1.787384 0.000000 2.545870 2.122386 3.214350 3.905671 2.559909 8.341448 9.336551 6.845061 10.796790 5.995446 11.867692 4.456647 13.300985 3.979397 14.410164 2.151574 1.105141 2.195767 2.611433 4.937782 8.669842 8.617440 9.283557 9.224719 6.764749 6.698007 11.056889 11.007086 6.384445 6.434888 11.831318 11.777785 4.312527 4.243000 13.466881 13.512354 4.500644 4.533537 14.423483 14.376765 15.406890 0.000000 3.468188 2.654917 3.394225 4.738069 4.750445 9.664699 10.932716 8.376199 12.224303 7.122116 13.499365 5.844556 14.791815 4.653546 16.064950 2.808185 2.180208 1.102893 4.010479 6.174111 9.883002 9.650792 11.112484 10.898960 8.603875 8.334170 12.400306 12.209678 7.112640 7.411839 13.649826 13.471402 6.152257 5.776346 14.775207 14.935585 4.581664 5.020949 16.232025 16.080635 16.970073 3.108162 0.000000 2.739732 3.378822 3.864471 5.602808 4.883948 9.112733 10.364945 7.787420 11.684770 6.551870 12.946092 5.222463 14.261470 4.050272 15.521918 2.802622 2.169469 1.102457 4.542713 6.918951 9.199046 9.281798 10.392446 10.457958 7.819106 7.914513 11.755812 11.814065 6.792717 6.664435 12.972214 13.019373 5.257846 5.410303 14.363455 14.318470 4.375363 4.144669 15.583980 15.622456 16.441291 2.535664 1.797381 0.000000 3.993091 2.640093 4.401887 4.666839 4.530545 10.361653 11.514935 8.952471 12.903233 7.848592 14.085614 6.408988 15.458891 5.432580 16.653480 3.501381 2.169643 1.102503 3.883584 6.048864 10.580478 10.516335 11.535627 11.468004 8.972798 8.896204 13.083454 13.023834 8.061396 8.127999 14.107331 14.045743 6.421790 6.332710 15.554784 15.608514 5.681245 5.744590 16.713811 16.659847 17.611352 2.528831 1.790364 1.796569 0.000000 7.351974 4.281160 5.734265 2.054104 3.820553 10.999453 11.582421 9.692985 12.950665 9.354502 13.695953 8.173344 15.090634 8.218382 15.939340 6.092703 5.630156 6.664792 3.284609 1.098444 11.803574 10.943088 11.795869 10.924460 9.936575 8.900072 13.643098 12.895895 9.302471 10.283705 13.884039 13.142892 8.438175 7.222084 15.036141 15.687396 8.129786 9.221667 16.145603 15.505235 16.934339 5.846318 6.727907 7.655929 6.641662 0.000000 6.250490 3.955535 4.630497 2.131139 2.759023 9.241881 9.780637 7.962865 11.145179 7.737394 11.880858 6.649981 13.277873 6.908698 14.132908 5.095319 5.011164 6.314454 2.701874 1.102770 10.080278 9.200604 10.007566 9.110460 8.229206 7.127748 11.852442 11.104129 7.702254 8.717518 12.075454 11.334182 6.944200 5.632656 13.235994 13.875352 6.847658 7.960711 14.341242 13.715334 15.129324 5.161605 6.457517 7.164335 6.545640 1.815138 0.000000 6.646550 3.960066 5.505563 2.134372 2.729025 10.233127 10.734963 8.837888 12.182636 8.619534 12.869753 7.352997 14.332391 7.574232 15.135766 5.586522 5.037014 6.254675 2.698883 1.103016 11.004692 10.352219 10.794953 10.117579 8.899746 8.082683 12.841441 12.276037 8.774525 9.515807 12.927041 12.357245 7.404100 6.442099 14.404326 14.895753 7.722790 8.531563 15.229965 14.741938 16.174149 4.917270 6.608000 7.117834 6.205629 1.816022 1.800931 0.000000 C15H28O5 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 0 260.15749999999986 AuxInfo=1/0/N:15,18,20,13,11,9,7,6,8,10,12,14,17,16,19,3,5,4,1,2/CRV:14.3,15.3,16.1,17.1/rA:48OOO1OO1CCCCCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s1s12;s13;s1s3;s2s16;s17;s2s4s5;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s18;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5833560 0.0670305 0.0614018 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= 15576 NPrTT= 77532 LenC2= 10992 LenP2D= 33421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.24D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 237 237 237 237 237 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -962.734385018134 -962.644571998156 0.089813019978 -963.070859558776 -0.426287560619 -962.911082744065 0.159776814710 -963.241237165387 -0.330154421322 -963.291514816354 -0.050277650967 -963.293533304088 -0.002018487735 -963.294305548174 -0.000772244086 -963.294342280564 -0.000036732390 -963.294346948620 -0.000004668056 -963.294353240686 -0.000006292066 -963.294353033962 0.000000206724 -963.294353438762 -0.000000404799 -963.294353463563 -0.000000024801 -963.294353492336 -0.000000028774 -963.294353494169 -0.000000001832 -963.294353494318 -0.000000000149 -963.294353494325 -0.000000000007 -963.294353494 18 9.585738714604e+02 -5.228525385005e+03 1.817112599435e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795782. IVT= 218758 IEndB= 218758 NGot= 939524096 MDV= 398215483 LenX= 398215483 LenY= 398149506 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549591128. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 1.68D+02 2.93D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 1.08D+02 4.35D+00. 144 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 4.83D-01 1.31D-01. 142 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 1.95D-04 1.81D-03. 66 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 2.40D-08 1.16D-05. 4 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 2.45D-12 1.93D-07. 2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 5.42D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 646 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.501 -1.031 180.835 2.611 4.203 143.309 282.094 6.311 284.140 16.047 22.353 267.185 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3061.300S 2018-02-14T09:37:20.000+01:00 -18.81405 -18.81382 -18.81068 -18.76729 -18.76460 -10.06969 -10.03354 -9.98458 -9.95620 -9.95469 -9.90319 -9.89749 -9.89621 -9.88929 -9.88658 -9.88547 -9.88475 -9.88378 -9.88301 -9.87714 -1.04709 -1.01297 -0.96752 -0.93946 -0.93634 -0.74154 -0.73087 -0.71862 -0.69673 -0.66904 -0.66147 -0.63348 -0.60386 -0.58416 -0.55598 -0.53601 -0.52147 -0.51077 -0.50718 -0.49445 -0.48681 -0.47403 -0.43721 -0.42993 -0.42363 -0.41989 -0.41590 -0.40692 -0.39797 -0.39281 -0.38498 -0.37951 -0.37511 -0.37066 -0.36464 -0.35749 -0.35539 -0.35052 -0.34396 -0.34219 -0.32493 -0.32354 -0.32166 -0.31027 -0.30584 -0.30033 -0.29932 -0.29195 -0.28456 -0.28180 -0.27565 -0.27353 -0.26969 -0.26830 -0.26406 -0.25991 -0.25022 -0.24225 -0.23297 -0.05144 -0.02621 0.01800 0.04219 0.07274 0.08331 0.08641 0.08913 0.09242 0.09636 0.10522 0.10879 0.10912 0.11388 0.12935 0.13108 0.13316 0.14057 0.14518 0.15033 0.15301 0.15962 0.16253 0.16372 0.16920 0.17129 0.17200 0.17531 0.17679 0.17855 0.18041 0.18223 0.18809 0.19121 0.19485 0.19699 0.19839 0.20798 0.21386 0.21924 0.22553 0.22736 0.23113 0.23248 0.23740 0.24389 0.24480 0.24655 0.25427 0.26226 0.26441 0.27736 0.27846 0.28013 0.28105 0.29785 0.30081 0.30374 0.30850 0.31109 0.31764 0.32060 0.32494 0.34014 0.34120 0.34515 0.35729 0.36356 0.37459 0.37867 0.37909 0.38846 0.39340 0.39984 0.41192 0.42610 0.43576 0.44676 0.45480 0.45769 0.47105 0.47701 0.49098 0.49573 0.50090 0.50505 0.51454 0.52549 0.54111 0.54780 0.55104 0.57625 0.59113 0.60497 0.64612 0.66525 0.67414 0.71815 0.73014 0.74539 0.75898 0.76985 0.80142 0.82591 0.83289 0.84828 0.85264 0.85957 0.87376 0.88445 0.89610 0.90497 0.90655 0.93275 0.94107 0.95282 0.96124 0.97235 0.97495 0.98533 0.99363 1.00435 1.01997 1.02467 1.02536 1.04030 1.05877 1.06994 1.08071 1.08599 1.09350 1.09841 1.10510 1.11660 1.12905 1.13279 1.13787 1.16601 1.17023 1.17360 1.17689 1.18079 1.18835 1.20151 1.22777 1.27926 1.32680 1.34152 1.35952 1.38624 1.45191 1.54668 1.63234 1.65948 1.70275 1.75189 1.76471 22.34167 22.39456 22.47593 22.50087 22.52482 22.56102 22.56331 22.59241 22.62073 22.62305 22.64603 22.66414 22.67725 22.68803 22.69349 41.48362 41.50481 41.51797 41.53255 41.54841 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 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.265102 -0.236192 -0.217721 -0.239222 -0.274799 -0.383014 -0.382030 -0.384589 -0.372641 -0.377700 -0.353260 -0.373972 -0.356604 -0.324136 -0.696348 0.258421 -0.108164 -0.699121 0.333322 -0.505673 0.192591 0.194799 0.192639 0.193779 0.196260 0.201688 0.189251 0.189863 0.200907 0.191448 0.187743 0.188251 0.211026 0.239166 0.194996 0.194538 0.232825 0.226394 0.209629 0.209892 0.215080 0.263035 0.240198 0.234897 0.241177 0.238492 0.246960 0.241020 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 O O O O O C C C C C C C C C C C C C C C -0.265102 -0.236192 -0.217721 -0.239222 -0.274799 0.004376 0.004388 0.013360 0.006473 0.014656 0.022735 0.076219 0.032930 0.135082 -0.061747 0.258421 0.154871 0.017150 0.333322 0.220799 0.00000 -4.79405463e-01 -3.22862722e-01 -4.49599174e-01 2.22500773e+02 -1.03078595e+00 1.80835208e+02 2.61053506e+00 4.20279616e+00 1.43309305e+02 -7.9339 -5.3104 -0.0011 -0.0004 0.0008 3.6728 10.2401 17.3803 24.9352 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 9.3743 17.2385 24.8855 29.9870 37.0188 48.8946 59.4292 67.8181 74.5652 80.5863 97.6006 108.8544 112.7462 115.9509 136.3019 141.4584 148.3496 154.6717 161.5675 202.6363 214.0778 220.2847 223.4851 253.6519 273.9568 310.9585 320.6816 326.9290 369.7335 390.4450 426.8296 480.1234 495.4287 566.7391 620.6014 654.0403 692.4803 704.9810 720.8326 725.1911 737.1429 757.0762 784.4546 806.2740 841.6672 849.1121 875.5035 887.7703 907.7943 923.1136 971.4165 986.0983 999.5180 1013.9812 1023.1959 1027.6733 1050.3313 1052.9088 1065.7050 1079.5196 1080.0129 1082.1229 1087.2054 1116.2873 1118.4291 1124.3579 1148.7621 1156.3422 1168.2952 1187.3516 1203.0420 1209.8715 1216.8042 1245.3294 1247.5461 1272.8263 1277.7567 1279.6210 1287.0928 1287.7805 1289.7416 1295.3845 1297.4136 1310.0374 1322.1320 1336.1583 1351.9792 1355.1024 1357.8490 1370.1542 1388.5671 1391.3613 1427.6875 1453.8472 1454.1563 1460.2705 1460.5160 1463.4264 1464.4943 1464.9278 1466.0369 1470.4601 1475.6785 1476.0190 1477.8341 1481.6378 1486.7850 1489.0352 1629.8950 1658.2114 2949.5864 2950.1857 2952.7289 2954.7333 2958.6256 2964.9147 2968.1114 2971.6517 2982.9912 2988.3844 2993.4763 2996.0803 3004.6633 3006.1436 3007.5327 3018.0413 3021.3627 3030.9535 3038.7600 3041.1068 3056.5335 3068.0592 3070.3055 3103.0664 3109.1640 3112.4478 3117.7598 3153.8392 4.5339 4.1877 4.3990 1.5960 5.1628 4.1250 4.3241 2.0077 2.2047 2.2730 1.7837 1.8944 3.5453 2.2331 4.0056 1.9216 2.1048 3.9734 4.1077 2.5879 1.6063 1.1492 2.2298 3.4465 3.7038 3.6094 3.6317 7.4441 4.3013 3.9928 3.4439 3.4098 3.3172 4.6582 5.4516 6.7149 7.3732 5.6996 1.0607 1.0752 1.0927 1.1403 1.6338 1.7429 3.9274 1.3608 6.8123 1.9016 1.3191 3.7393 1.1888 5.0783 4.0871 2.4835 1.1066 3.8221 2.6380 3.1166 2.9721 2.2892 2.1301 2.9210 2.8597 2.9076 1.2727 2.9796 2.3658 1.5309 1.7999 1.6859 4.4739 1.2804 1.4465 1.3006 1.3152 1.2387 1.2534 1.0376 1.5357 1.0767 1.1596 1.0925 1.1247 1.3128 1.3669 1.4004 1.5384 1.6780 1.6307 1.3852 1.2172 1.2142 1.1881 1.0928 1.0496 1.0748 1.0736 1.0515 1.0650 1.0513 1.0719 1.0792 1.0581 1.0638 1.0535 1.0869 1.0925 1.0971 9.5247 10.2274 1.0587 1.0587 1.0593 1.0588 1.0593 1.0591 1.0586 1.0365 1.0963 1.0975 1.0667 1.0930 1.1020 1.0299 1.0348 1.1041 1.0579 1.1047 1.0846 1.1045 1.1036 1.1006 1.0993 1.1084 1.1051 1.1012 1.1006 1.1045 0.0002 0.0007 0.0016 0.0008 0.0042 0.0058 0.0090 0.0054 0.0072 0.0087 0.0100 0.0132 0.0266 0.0177 0.0438 0.0227 0.0273 0.0560 0.0632 0.0626 0.0434 0.0329 0.0656 0.1306 0.1638 0.2056 0.2200 0.4688 0.3464 0.3586 0.3697 0.4631 0.4797 0.8815 1.2371 1.6924 2.0832 1.6690 0.3247 0.3332 0.3498 0.3851 0.5923 0.6676 1.6392 0.5781 3.0765 0.8830 0.6405 1.8774 0.6609 2.9095 2.4057 1.5044 0.6826 2.3783 1.7146 2.0357 1.9888 1.5718 1.4639 2.0153 1.9916 2.1347 0.9380 2.2193 1.8395 1.2061 1.4475 1.4004 3.8150 1.1043 1.2618 1.1884 1.2061 1.1824 1.2056 1.0010 1.4989 1.0521 1.1365 1.0801 1.1154 1.3275 1.4078 1.4730 1.6568 1.8155 1.7714 1.5322 1.3827 1.3849 1.4268 1.3609 1.3076 1.3503 1.3493 1.3267 1.3458 1.3293 1.3573 1.3749 1.3575 1.3656 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