Gaussian 09 GINC-KIMIK2034 CBGUSER 000132485 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 369.14216099999976 0 1 AuxInfo=1/0/N:22,23,24,18,26,20,16,21,14,15,25,19,17,13,12,11,10,9,3,4,8,6,7,5,2,1/E:(2,3)(22,23)/CRV:5.3,6.3,8.3,11.3,12.3,15.2,16.2,17.2,21.1,26.4/rA:44P4OOOOOOO1NN2N2N2NCCCCCC3C3C3CCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s1;;;;;;s3;s4s14;s2s14;s2s9s15;s5s16;s9s11;s9s10;s10s19;;s6s22;s7s22;s12s13s21;s11s12;s14;s15;s16;s17;s18;s18;s3;s4;s20;s22;s22;s23;s23;s24;s24;s26;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21471.inp" -scrdir="/scratch/" chk=000132485.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000132485 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 31 16 16 16 16 16 16 16 14 14 14 14 14 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 7 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 20 21 22 22 22 22 23 23 24 24 26 5 6 7 8 16 17 14 33 15 34 18 23 24 17 19 20 20 21 19 26 25 26 25 43 44 15 16 27 17 28 18 29 30 31 32 21 35 25 23 24 36 37 38 39 40 41 42 1.6186 1.62 1.6192 1.5007 1.438 1.4409 1.4149 0.9722 1.417 0.9723 1.4184 1.423 1.4229 1.4615 1.3666 1.3704 1.3167 1.3723 1.3414 1.3509 1.3548 1.355 1.4056 1.011 1.0109 1.5139 1.5204 1.0961 1.5245 1.097 1.5182 1.0977 1.0967 1.0956 1.0957 1.3858 1.0816 1.3912 1.5248 1.5246 1.0968 1.0946 1.095 1.0942 1.0941 1.0947 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 16 14 15 1 1 1 17 17 19 20 19 25 25 25 43 3 3 3 15 15 16 4 4 4 14 14 17 2 2 2 14 14 18 2 2 2 9 9 15 5 5 5 16 16 31 9 9 11 9 9 10 10 10 19 23 23 23 24 24 36 6 6 6 22 22 38 7 7 7 22 22 40 12 12 13 11 11 12 1 1 1 1 1 1 2 3 4 5 6 7 9 9 9 10 11 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 6 7 8 7 8 8 17 33 34 18 23 24 19 20 20 21 26 26 43 44 44 15 16 27 16 27 27 14 17 28 17 28 28 14 18 29 18 29 29 9 15 30 15 30 30 16 31 32 31 32 32 11 21 21 10 35 35 19 25 25 24 36 37 36 37 37 22 38 39 38 39 39 22 40 41 40 41 41 13 21 21 12 42 42 103.9797 104.2713 114.3816 103.3955 114.4408 114.9972 108.3733 108.4594 107.48 117.0766 118.1647 118.1564 126.8988 126.0844 107.0168 104.8531 110.4622 117.5121 120.3452 119.2236 120.4313 111.0274 111.9741 108.5814 101.5475 110.9831 112.638 111.8685 111.8076 107.8407 101.7813 111.0616 112.488 106.0765 109.4796 108.2221 113.3775 110.4197 109.1121 109.2612 107.143 107.5123 113.6783 107.0142 112.0571 108.8432 109.7327 110.0744 110.1466 110.754 107.2786 127.5493 105.2155 127.2352 112.1895 122.6635 125.1459 110.7251 132.3978 116.8771 111.4645 108.3315 110.1726 108.3366 110.1707 108.272 110.2655 109.0616 107.9854 111.2662 110.1777 107.9942 110.2382 107.9559 109.1917 110.1613 111.2535 107.9507 120.1968 119.0904 120.7127 128.823 115.6559 115.5211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 6 7 8 5 7 8 5 6 8 17 17 17 16 16 16 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 19 19 19 20 20 20 17 17 20 20 17 17 19 19 21 21 20 20 26 26 19 19 26 26 25 25 43 43 44 44 3 3 3 16 16 16 27 27 27 3 3 3 15 15 15 27 27 27 4 4 4 14 14 14 28 28 28 2 2 2 14 14 14 29 29 29 9 9 11 11 10 10 19 19 24 24 24 36 36 36 37 37 37 23 23 23 36 36 36 37 37 37 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 5 5 5 6 6 6 7 7 7 16 16 16 17 17 17 14 14 14 15 15 15 18 18 18 23 23 23 24 24 24 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 21 21 19 19 26 26 25 25 26 26 25 25 25 25 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 25 25 25 25 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 18 18 18 23 23 23 24 24 24 14 18 29 9 15 30 15 16 27 14 17 28 16 31 32 22 38 39 22 40 41 2 15 30 2 15 30 11 21 11 21 10 35 10 35 9 35 19 25 9 21 12 42 13 21 11 42 12 21 12 21 4 17 28 4 17 28 4 17 28 2 18 29 2 18 29 2 18 29 2 9 30 2 9 30 2 9 30 5 31 32 5 31 32 5 31 32 10 25 10 25 12 13 12 13 6 38 39 6 38 39 6 38 39 7 40 41 7 40 41 7 40 41 -174.4852 -66.4459 59.9963 62.501 -46.188 -172.0182 -62.2135 46.2572 171.7303 18.1472 140.8272 -100.3514 129.9532 6.3815 -114.2437 -57.9513 54.7777 179.7748 -174.3243 -60.8985 63.2656 -179.9955 -59.3954 58.4469 55.1099 -67.3456 175.5376 -55.2442 -175.6174 67.2634 146.636 -93.7489 30.515 -33.3919 86.2231 -149.513 0.0306 -179.9755 -179.9458 0.0481 179.9737 -0.3943 -0.0497 179.5823 0.0281 -179.593 0.0038 179.979 179.9918 -0.0008 0.0175 -179.9906 179.9379 -0.0097 -0.0126 179.9955 179.9971 -0.0561 0.0616 -179.9917 -83.871 156.6159 36.6812 156.939 37.4259 -82.5088 36.9971 -82.5161 157.5493 -153.699 86.125 -36.6639 -35.186 -155.3619 81.8492 83.5783 -36.5976 -159.3865 -147.6075 91.5813 -29.9133 -28.0513 -148.8625 89.6429 90.8733 -29.9379 -151.4325 -178.6972 60.9579 -57.5548 -60.4742 179.1809 60.6682 63.0341 -57.3108 -175.8234 -0.0331 179.9874 179.9608 -0.0186 -179.9507 0.102 0.0233 -179.9241 -58.1728 62.977 -177.2743 60.9309 -177.9192 -58.1706 179.1991 -59.651 60.0976 58.2285 177.2661 -63.0588 -60.8723 58.1653 177.8405 -179.1424 -60.1048 59.5704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 264 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 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 98502 LenC2= 15031 LenP2D= 46148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.31D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00184 0.00406 0.00434 0.00709 0.00826 0.01316 0.01464 0.01613 0.01619 0.01675 0.01933 0.02056 0.02101 0.02213 0.02251 0.02299 0.02338 0.02868 0.03084 0.03266 0.03612 0.03769 0.03975 0.04264 0.04493 0.04820 0.04979 0.05229 0.05301 0.05365 0.05446 0.05583 0.05738 0.05897 0.06024 0.06262 0.06376 0.06464 0.06479 0.07001 0.08135 0.08212 0.08754 0.09535 0.09919 0.11035 0.11169 0.11740 0.12111 0.12740 0.13259 0.13407 0.13553 0.14588 0.15143 0.15643 0.15973 0.16001 0.16007 0.16118 0.16200 0.16308 0.17760 0.18254 0.19600 0.19848 0.20474 0.21028 0.23010 0.23345 0.23617 0.24397 0.24918 0.25066 0.25075 0.26561 0.28080 0.28759 0.29089 0.29501 0.30061 0.31736 0.33396 0.33874 0.33939 0.34027 0.34058 0.34094 0.34170 0.34178 0.34241 0.34281 0.34315 0.34340 0.35031 0.35448 0.35629 0.35813 0.36396 0.37097 0.38434 0.40727 0.40870 0.42526 0.42912 0.43112 0.43515 0.44854 0.45109 0.45680 0.45801 0.45828 0.46559 0.47676 0.49394 0.50227 0.51409 0.52641 0.53019 0.54478 0.56001 0.59054 0.60650 0.66036 0.74533 RFO step: Lambda=-9.72499330D-08. 1 2 3 0.00124740 0.00000220 0.00000000 0.00000053 0.00000022 0.00000022 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 3.29390 3.25248 3.28030 2.97661 2.84125 2.77222 2.75276 1.87296 2.70902 1.93971 2.79737 2.84123 2.84881 2.78840 2.64041 2.66057 2.54425 2.65921 2.59013 2.58759 2.60596 2.57372 2.57887 1.92432 1.92440 2.91920 2.94328 2.08539 2.93936 2.11345 2.89437 2.09286 2.09638 2.08537 2.09245 2.68250 2.05235 2.69555 2.90692 2.90587 2.08864 2.09341 2.09102 2.07998 2.08054 2.08937 2.06612 1.72661 1.81176 2.04097 1.83687 2.03463 1.98015 1.89092 1.91540 1.84770 2.06836 2.02890 2.03690 2.18840 2.23230 1.85858 1.81817 1.96093 2.07294 2.09324 2.07837 2.11156 2.00385 1.98916 1.82497 1.80747 1.90004 1.93979 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0.00012 -0.00018 0.00020 0.00023 -0.00007 3.29369 3.25251 3.28061 2.97661 2.84108 2.77225 2.75277 1.87297 2.70896 1.93979 2.79738 2.84148 2.84876 2.78828 2.64043 2.66059 2.54422 2.65920 2.59010 2.58756 2.60596 2.57371 2.57887 1.92432 1.92440 2.91926 2.94333 2.08537 2.93937 2.11344 2.89435 2.09287 2.09644 2.08538 2.09245 2.68249 2.05235 2.69554 2.90682 2.90584 2.08864 2.09341 2.09100 2.07997 2.08056 2.08938 2.06611 1.72688 1.81167 2.04089 1.83665 2.03446 1.98042 1.89080 1.91546 1.84776 2.06850 2.02879 2.03651 2.18866 2.23208 1.85856 1.81813 1.96098 2.07292 2.09324 2.07838 2.11155 2.00397 1.98897 1.82489 1.80759 1.89997 1.93991 1.95567 1.98895 1.96363 1.77017 1.89922 1.87434 1.85028 1.85807 1.88910 2.02006 1.92771 1.91236 1.88652 1.86396 1.92257 1.97322 1.90396 1.91304 1.85302 1.90120 1.94736 1.92991 1.92960 1.90245 2.24819 1.83868 2.19631 1.97061 2.11557 2.19683 1.93874 2.31087 2.03358 1.95113 1.91358 1.89848 1.92200 1.89417 1.88297 1.93862 1.89053 1.80112 1.94424 1.96248 1.92075 1.93994 1.79923 1.90190 1.95683 1.93849 1.92235 2.07223 2.07569 2.13526 2.22688 2.02971 2.02659 3.05017 -1.34437 0.85107 1.17349 -0.69480 -2.90616 -1.12879 0.67695 2.92102 0.07815 2.23844 -1.99020 2.45721 0.32902 -1.74724 -0.78993 1.29105 -2.87060 -3.12213 -1.12467 1.01441 2.55046 -1.65408 0.44701 0.94406 -1.19650 3.05070 -0.90301 -3.00252 1.23889 -2.85496 -0.79551 1.33774 0.39434 2.45379 -1.69615 0.08583 -3.05941 3.13883 -0.00641 3.06088 -0.09901 0.01080 3.13409 -0.01010 -3.13238 0.00573 -3.13743 3.14021 0.00295 -0.00211 3.14023 -3.14080 0.00159 -0.00007 3.14078 -3.13901 0.00176 -0.00332 3.13744 -1.34820 2.80698 0.83444 2.75542 0.62741 -1.34513 0.69007 -1.43794 2.87271 -2.64154 1.58650 -0.59893 -0.45232 -2.50746 1.59029 1.58514 -0.47001 -2.65544 -2.70493 1.50568 -0.62248 -0.60019 -2.67277 1.48226 1.39100 -0.68157 -2.80973 2.97759 0.91789 -1.19069 -1.25479 2.96869 0.86012 0.93850 -1.12120 3.05341 0.00056 -3.13974 3.13865 -0.00165 -3.14076 0.00167 -0.00080 -3.14156 -1.12316 0.98605 -3.13166 1.01341 3.12262 -0.99509 3.06867 -1.10530 1.06017 1.09995 3.10345 -1.02070 -1.03180 0.97170 3.13073 -3.08936 -1.08585 1.07318 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000014 0.006642 0.001248 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.435431e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 2 2 3 3 4 4 5 6 7 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 20 21 22 22 22 22 23 23 24 24 26 5 6 7 8 16 17 14 33 15 34 18 23 24 17 19 20 20 21 19 26 25 26 25 43 44 15 16 27 17 28 18 29 30 31 32 21 35 25 23 24 36 37 38 39 40 41 42 1.7431 1.7211 1.7359 1.5752 1.5035 1.467 1.4567 0.9911 1.4336 1.0264 1.4803 1.5035 1.5075 1.4756 1.3972 1.4079 1.3464 1.4072 1.3706 1.3693 1.379 1.362 1.3647 1.0183 1.0184 1.5448 1.5575 1.1035 1.5554 1.1184 1.5316 1.1075 1.1094 1.1035 1.1073 1.4195 1.0861 1.4264 1.5383 1.5377 1.1053 1.1078 1.1065 1.1007 1.101 1.1056 1.0933 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 7 16 14 15 1 1 1 17 17 19 20 19 25 25 25 43 3 3 3 15 15 16 4 4 4 14 14 17 2 2 2 14 14 18 2 2 2 9 9 15 5 5 5 16 16 31 9 9 11 9 9 10 10 10 19 23 23 23 24 24 36 6 6 6 22 22 38 7 7 7 22 22 40 12 12 13 11 11 12 1 1 1 1 1 1 2 3 4 5 6 7 9 9 9 10 11 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 6 7 8 7 8 8 17 33 34 18 23 24 19 20 20 21 26 26 43 44 44 15 16 27 16 27 27 14 17 28 17 28 28 14 18 29 18 29 29 9 15 30 15 30 30 16 31 32 31 32 32 11 21 21 10 35 35 19 25 25 24 36 37 36 37 37 22 38 39 38 39 39 22 40 41 40 41 41 13 21 21 12 42 42 98.9277 103.8061 116.9387 105.2447 116.5759 113.4541 108.3419 109.7441 105.8652 118.5083 116.2472 116.706 125.3859 127.9016 106.4889 104.1734 112.3528 118.7705 119.9338 119.0818 120.9836 114.8121 113.9706 104.5632 103.5603 108.8643 111.1417 112.0547 113.9559 112.5049 101.4317 108.8162 107.3872 106.0026 106.4506 108.2392 115.7419 110.4569 109.5788 108.099 106.8046 110.1553 113.0409 109.0858 109.6112 106.1688 108.9306 111.5786 110.5831 110.5493 109.002 128.8078 105.3498 125.842 112.9054 121.2124 125.8729 111.0789 132.4063 116.5148 111.7848 109.6422 108.7701 110.1295 108.5296 107.8869 111.0844 108.3196 103.1992 111.3878 112.4393 110.0506 111.145 103.086 108.9627 112.126 111.0644 110.1526 118.7293 118.9279 122.3428 127.5917 116.2947 116.1136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 6 7 8 5 7 8 5 6 8 17 17 17 16 16 16 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 19 19 19 20 20 20 17 17 20 20 17 17 19 19 21 21 20 20 26 26 19 19 26 26 25 25 43 43 44 44 3 3 3 16 16 16 27 27 27 3 3 3 15 15 15 27 27 27 4 4 4 14 14 14 28 28 28 2 2 2 14 14 14 29 29 29 9 9 11 11 10 10 19 19 24 24 24 36 36 36 37 37 37 23 23 23 36 36 36 37 37 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 5 5 5 6 6 6 7 7 7 16 16 16 17 17 17 14 14 14 15 15 15 18 18 18 23 23 23 24 24 24 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 21 21 19 19 26 26 25 25 26 26 25 25 25 25 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 25 25 25 25 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 18 18 18 23 23 23 24 24 24 14 18 29 9 15 30 15 16 27 14 17 28 16 31 32 22 38 39 22 40 41 2 15 30 2 15 30 11 21 11 21 10 35 10 35 9 35 19 25 9 21 12 42 13 21 11 42 12 21 12 21 4 17 28 4 17 28 4 17 28 2 18 29 2 18 29 2 18 29 2 9 30 2 9 30 2 9 30 5 31 32 5 31 32 5 31 32 10 25 10 25 12 13 12 13 6 38 39 6 38 39 6 38 39 7 40 41 7 40 41 7 40 174.7845 -76.9942 48.7819 67.301 -39.7479 -166.4458 -64.7246 38.7259 167.3129 4.595 128.3606 -113.9166 140.6688 18.742 -100.2265 -45.1601 74.0654 -164.3787 -178.8573 -64.4003 58.1496 146.0936 -94.8011 25.5839 54.0654 -68.5752 174.7705 -51.7044 -172.0029 71.0046 -163.6494 -45.6454 76.5705 22.531 140.535 -97.2491 4.9272 -175.2927 179.8444 -0.3754 175.3744 -5.6703 0.6264 179.5816 -0.5823 -179.4796 0.3264 -179.7633 179.9104 0.1719 -0.1181 179.9132 -179.9584 0.0955 -0.0103 179.9585 -179.8539 0.0903 -0.1822 179.7619 -77.22 160.8502 47.834 157.8953 35.9655 -77.0507 39.5693 -82.3605 164.6232 -151.4217 90.8457 -34.3888 -25.9951 -143.7277 91.0377 90.7403 -26.9923 -152.2269 -154.9336 86.3092 -35.6121 -34.3332 -153.0904 84.9882 79.7546 -39.0026 -160.9239 170.6722 52.6573 -68.1542 -71.8445 170.1406 49.3291 53.8393 -64.1756 175.0129 0.0386 -179.8874 179.8273 -0.0987 -179.9519 0.104 -0.0455 -179.9895 -64.3662 56.4835 -179.453 58.056 178.9057 -57.0308 175.8135 -63.3368 60.7266 63.0196 177.8108 -58.4688 -59.1235 55.6676 179.388 -177.0188 -62.2277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 369.14216099999976 AuxInfo=1/0/N:22,23,24,18,26,20,16,21,14,15,25,19,17,13,12,11,10,9,3,4,8,6,7,5,2,1/E:(2,3)(22,23)/CRV:5.3,6.3,8.3,11.3,12.3,15.2,16.2,17.2,21.1,26.4/rA:44P4OOOOOOO1NN2N2N2NCCCCCC3C3C3CCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s1;;;;;;s3;s4s14;s2s14;s2s9s15;s5s16;s9s11;s9s10;s10s19;;s6s22;s7s22;s12s13s21;s11s12;s14;s15;s16;s17;s18;s18;s3;s4;s20;s22;s22;s23;s23;s24;s24;s26;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.004833 0.000000 4.459153 3.588121 0.000000 6.780749 3.579745 3.098763 0.000000 1.618610 3.648233 2.988405 5.330972 0.000000 1.619963 6.195924 4.687338 7.386170 2.551678 0.000000 1.619243 5.311826 4.931363 6.733965 2.556176 2.541974 0.000000 1.500658 5.449736 5.593276 7.829456 2.622459 2.624487 2.632029 0.000000 7.292486 2.366768 4.698561 3.252304 5.823757 8.340838 7.562527 7.782172 0.000000 8.882439 4.105548 6.374681 5.206298 7.425037 9.918980 9.393547 9.131152 2.230367 0.000000 9.046744 4.325345 6.216050 3.596484 7.651915 10.080617 8.961703 9.688424 2.429288 3.567727 0.000000 11.206251 6.266830 8.282034 5.769651 9.772744 12.261760 11.253296 11.706681 4.021046 3.698707 2.440551 0.000000 11.782470 6.835049 8.996509 7.081941 10.324187 12.838346 12.125366 12.069715 4.615063 3.040690 4.237278 2.393081 0.000000 4.443655 2.364403 1.414906 2.428598 2.925351 5.119876 4.683038 5.456811 3.639015 5.558547 5.123663 7.306925 8.155543 0.000000 5.896554 2.386469 2.414783 1.417022 4.350008 6.617254 6.106406 6.792783 2.499884 4.441679 3.807370 5.899350 6.809606 1.513935 0.000000 3.909210 1.437977 2.433855 3.613525 2.389104 4.911849 4.427202 4.557574 3.439589 5.105377 5.397657 7.416103 7.949999 1.520438 2.350596 0.000000 6.069664 1.440936 3.609949 2.436579 4.624827 7.104420 6.210713 6.716565 1.461482 3.633961 3.063399 5.164163 6.046177 2.357633 1.524460 2.334590 0.000000 2.592609 2.414313 3.232853 4.792815 1.418359 3.882042 3.093093 3.170576 4.732857 6.372207 6.559661 8.646052 9.217734 2.539424 3.712850 1.518242 3.564571 0.000000 8.554514 3.623619 5.787204 3.694253 7.104998 9.605759 8.694915 9.072826 1.366582 2.269281 1.341436 2.676933 3.668683 4.739373 3.423367 4.740633 2.530172 5.995610 0.000000 7.576230 2.844369 5.178047 4.339643 6.110669 8.610504 8.098010 7.874440 1.370381 1.316691 3.509772 4.436790 4.278084 4.321936 3.357251 3.790050 2.524493 5.070111 2.200366 0.000000 9.420026 4.457468 6.687892 4.873820 7.955263 10.474641 9.721665 9.799608 2.186783 1.372309 2.443261 2.367258 2.430778 5.759207 4.459012 5.569631 3.616661 6.850079 1.385791 2.131497 0.000000 3.020578 6.745338 4.961180 7.060067 3.658002 2.419266 2.418667 4.346222 8.736687 10.654101 9.979130 12.342084 13.343713 5.271718 6.726930 5.601143 7.326465 4.684919 9.822588 9.352486 10.917551 0.000000 2.612510 6.490658 4.344052 6.958608 3.068824 1.422966 2.903528 3.913746 8.461530 10.194337 9.977404 12.237311 13.005108 4.950546 6.432027 5.171024 7.148161 4.379601 9.644007 8.891080 10.614497 1.524783 0.000000 2.611719 5.659265 4.602798 6.266995 3.071512 2.903596 1.422909 3.918588 7.700967 9.686982 8.854468 11.234383 12.306634 4.499980 5.908495 4.715897 6.267492 3.703603 8.743981 8.398741 9.877433 1.524601 2.520058 0.000000 10.763877 5.779558 7.928863 5.813948 9.305909 11.822981 10.992890 11.154367 3.490665 2.528525 2.831714 1.354823 1.405581 7.009200 5.637397 6.918537 4.850923 8.186127 2.366251 3.507403 1.391239 12.164172 11.915651 11.098460 0.000000 10.388387 5.600682 7.483163 4.767778 8.990870 11.427776 10.295914 10.996077 3.538762 4.006223 1.350931 1.355021 3.614413 6.446084 5.078836 6.710195 4.381760 7.884006 2.211676 4.351476 2.657199 11.309921 11.316450 10.181280 2.316827 0.000000 4.317951 2.845688 2.047348 2.559781 3.037606 5.020824 4.176142 5.460117 4.215062 6.305795 5.315318 7.651861 8.752486 1.096055 2.163733 2.189967 2.791893 2.679089 5.175277 5.096509 6.340557 4.713147 4.703658 3.796348 7.519490 6.646998 0.000000 6.373106 2.928634 2.541654 2.040549 4.765181 6.968230 6.807054 7.206389 2.621727 4.101917 4.143784 5.908631 6.517229 2.165427 1.096996 2.786523 2.192414 4.264715 3.536745 3.105349 4.297532 7.317643 6.817539 6.652735 5.482578 5.287555 3.053644 0.000000 4.192635 2.063983 2.556031 4.145437 2.659099 5.030885 5.043283 4.684333 3.664148 4.925047 5.867676 7.663214 7.892869 2.163656 2.773882 1.097741 2.909775 2.145103 5.017133 3.639794 5.619297 6.094786 5.401571 5.411731 7.000672 7.116216 3.071959 2.776043 0.000000 6.363777 2.056738 4.225087 2.551629 5.061208 7.467462 6.227613 7.050741 2.068031 4.256113 2.740754 5.053796 6.296034 2.872767 2.186893 3.012559 1.096727 3.939491 2.663547 3.321692 3.940054 7.393996 7.440567 6.205800 4.998044 4.073468 2.894768 3.069280 3.803448 0.000000 2.828943 2.680118 4.163024 5.650142 2.064286 4.261942 3.528531 2.843450 4.998678 6.364137 6.969772 8.892774 9.252664 3.481458 4.464918 2.156635 4.050644 1.095556 6.279017 5.112738 6.979125 5.403687 5.038784 4.440292 8.323455 8.244740 3.722193 4.914075 2.463003 4.462583 0.000000 2.826838 2.662796 3.716718 4.778238 2.068638 4.201005 2.709207 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4.116074 7.518688 9.735096 8.155333 10.586726 11.990132 3.887711 5.296849 4.525017 6.092101 4.129262 8.320066 8.522578 9.622395 1.537719 2.546878 0.000000 10.914448 5.932007 7.785781 5.491530 9.457120 11.965936 10.748047 11.570380 3.573600 2.592719 2.863668 1.379017 1.364680 6.902611 5.421285 7.049909 4.930973 8.322803 2.420247 3.584223 1.426422 11.871610 11.818793 10.705554 0.000000 10.167562 5.789488 6.627016 3.899206 8.865847 11.168111 9.666614 11.007363 3.633676 4.110783 1.369293 1.361956 3.599073 5.916318 4.379281 6.573242 4.455415 7.895848 2.276211 4.458154 2.725051 10.615195 10.819031 9.407935 2.358928 0.000000 4.022555 2.967093 2.036710 2.582576 3.181545 5.128485 3.377236 5.037843 4.240212 6.508500 4.975190 7.401510 8.716533 1.103539 2.169448 2.209865 2.806256 2.701941 5.026716 5.351963 6.333639 4.695833 4.986418 3.353567 7.436355 6.298540 0.000000 6.405116 2.816318 2.706282 2.129133 4.937992 7.158243 6.210591 7.468063 2.611002 4.529541 3.039792 5.131563 6.342242 2.179813 1.118388 2.801929 2.170224 4.299435 2.987762 3.728540 4.149856 6.876591 6.791743 5.891887 5.115617 4.222353 3.075870 0.000000 4.317352 2.128250 2.646167 4.314964 2.592023 4.980345 4.864834 5.262760 3.976694 5.650689 5.632503 7.628163 8.277090 2.204119 2.951200 1.107493 3.094723 2.170093 5.089691 4.456554 5.964345 5.636338 5.024273 4.947636 7.235867 6.898926 3.084455 2.895067 0.000000 6.078824 2.122322 4.258594 2.623298 5.005474 7.440314 5.773563 6.594771 2.116230 4.206281 3.363785 5.494228 6.467478 2.845826 2.192802 3.007069 1.109356 3.752739 2.975028 3.151891 4.100194 7.458580 7.573151 6.103729 5.277401 4.665376 2.818363 3.075039 3.905729 0.000000 3.291449 2.615366 4.380622 5.676279 2.114006 4.499410 4.278356 3.471963 4.979005 6.499691 7.040343 9.051725 9.471072 3.554007 4.496196 2.179939 3.950899 1.103532 6.328787 5.166910 7.104479 5.880415 5.261504 5.112949 8.503994 8.373660 3.735780 4.923248 2.542503 4.215864 0.000000 2.820788 2.746953 3.780934 4.713976 2.150122 4.376215 3.070658 3.177454 4.883082 6.803244 6.512206 8.750209 9.548999 2.808999 3.882011 2.182333 3.537918 1.107278 6.085795 5.473689 7.112362 5.108138 4.971914 3.988296 8.432346 7.877798 2.466102 4.651873 3.093547 3.432104 1.799879 0.000000 5.123477 3.896680 0.991130 3.380083 3.819473 5.405581 4.937182 6.502209 4.808455 6.749059 5.272078 7.402394 8.671452 2.019848 2.635182 2.836177 3.902429 3.957870 5.363108 5.793912 6.513107 4.873633 4.720024 4.244523 7.469334 6.399363 2.865477 2.383173 2.612532 4.623326 4.792078 4.492393 0.000000 7.530958 4.062242 4.045882 1.026450 6.401685 8.521795 6.864870 8.478594 2.982480 4.882905 1.752354 4.142414 5.963528 3.333890 1.978180 4.382038 2.699067 5.602391 2.614835 4.367889 3.996854 7.809548 8.141243 6.554595 4.599345 2.880993 3.544008 2.356884 4.912634 2.833648 6.328317 5.492038 4.096372 0.000000 7.551816 2.591018 6.042543 5.256911 6.081195 8.701183 7.976414 7.856419 2.178645 2.169305 4.581955 5.607060 5.275944 4.859521 4.203651 3.991962 2.888615 4.781097 3.278828 1.086055 3.233228 9.457481 9.030746 8.415760 4.622448 5.523893 5.429628 4.192431 4.168419 3.427384 4.495762 5.077933 5.955368 5.128188 0.000000 3.412831 7.721651 5.239326 7.678017 4.503414 2.740829 2.759921 4.504854 9.583175 11.743567 10.299737 12.716211 14.081464 5.935894 7.395244 6.340177 8.168002 5.702820 10.436597 10.500471 11.708239 1.105260 2.175065 2.180820 12.815058 11.542765 5.499900 7.886339 6.569970 8.212610 6.494232 5.665662 5.955772 8.701455 10.289299 0.000000 4.168939 7.411184 4.270710 6.867496 4.609849 3.454747 3.457180 5.586540 9.017354 11.174843 9.459698 11.809451 13.283075 5.314888 6.649711 5.977204 7.694553 5.774847 9.717704 10.023144 11.004421 1.107784 2.165667 2.162051 12.007390 10.620162 5.084361 6.967870 6.059435 7.896217 6.680728 5.907626 4.826354 7.854173 9.947648 1.789106 0.000000 3.021058 5.896674 3.420143 6.505225 2.795355 2.128564 3.394919 4.512306 7.784793 9.722451 8.774257 11.024439 12.118440 4.337955 5.771331 4.395500 6.568808 4.157084 8.697900 8.530241 9.813207 2.198212 1.106521 2.790751 10.953989 10.012499 4.506601 5.904001 4.161484 7.007241 4.841763 4.709813 3.771750 7.436729 8.275454 3.105031 2.544357 0.000000 3.627148 7.565648 5.150133 8.169850 4.112068 2.056158 4.034299 4.843510 9.544915 11.483031 10.533457 12.811476 13.922490 6.054404 7.523389 6.081063 8.287472 5.574804 10.480691 10.264827 11.604895 2.206883 1.100677 3.517861 12.755430 11.772306 6.064371 7.701599 5.880432 8.640101 6.146994 6.009628 5.530357 9.132940 9.947415 2.528746 2.539715 1.808592 0.000000 3.644736 6.411964 3.942981 5.587665 4.253300 4.031274 2.058241 4.806844 7.901677 10.171709 8.279916 10.720420 12.271999 4.382811 5.631632 5.238866 6.471380 4.909677 8.588437 9.000634 9.943861 2.202734 3.515545 1.100975 10.952598 9.480101 3.666133 6.319300 5.778892 6.340550 5.926475 4.575204 4.843930 6.600116 8.981323 2.522902 2.540782 3.822027 4.380123 0.000000 3.073868 5.046772 2.273008 4.614495 2.952569 3.435597 2.139707 4.531861 6.619660 8.829801 7.205372 9.613291 11.017644 2.926874 4.316520 3.721869 5.241110 3.663700 7.376303 7.655962 8.675618 2.192984 2.800615 1.105647 9.735717 8.449218 2.570233 4.835545 4.092590 5.380238 4.712844 3.674537 3.150992 5.631346 7.615059 3.105508 2.522778 2.588670 3.822355 1.809245 0.000000 10.603507 6.561290 6.904474 4.091556 9.386077 11.556200 9.948461 11.514495 4.559540 5.203178 2.096846 2.088341 4.447847 6.336657 4.853874 7.194520 5.174941 8.508995 3.270013 5.497438 3.818123 10.771168 11.099632 9.569893 3.329116 1.093342 6.634937 4.738035 7.543684 5.305774 9.086162 8.440472 6.697481 3.092160 6.546942 11.684225 10.687225 10.321627 12.039911 9.538234 8.630489 0.000000 12.085315 6.936998 9.311614 7.329669 10.563061 13.143989 12.149646 12.591860 4.787824 2.820838 4.839914 3.287088 1.018308 8.374036 7.011474 8.194798 6.258465 9.363075 4.052041 4.160114 2.655602 13.360374 13.136112 12.243960 2.070310 4.423902 8.972427 6.643987 8.266314 6.644321 9.315325 9.556827 8.947597 6.520365 4.937549 14.301236 13.573838 12.247502 14.040758 12.593764 11.286197 5.350008 0.000000 12.950175 7.911603 9.771001 7.470630 11.463955 13.979946 12.809479 13.579550 5.585380 4.122570 4.782005 2.542643 1.018351 8.944971 7.459717 9.056435 6.978062 10.325115 4.481855 5.353392 3.356832 13.895663 13.818366 12.749556 2.061641 3.897652 9.494111 7.079788 9.170267 7.297532 10.437759 10.455036 9.386128 6.530649 6.289189 14.853240 13.995333 12.923311 14.730315 12.985257 11.766937 4.555149 1.772474 0.000000 0.5658210 0.0724501 0.0672859 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= 277 280 280 280 280 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 98502 LenC2= 15084 LenP2D= 46210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.53D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 278 278 278 278 278 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1645.41723020214 -1645.24536078161 0.171869420531 -1645.78439386905 -0.539033087448 -1645.88454470612 -0.100150837069 -1645.98861236064 -0.104067654517 -1645.99406400573 -0.005451645093 -1645.99528304089 -0.001219035162 -1645.99547622672 -0.000193185831 -1645.99549517260 -0.000018945873 -1645.99559881033 -0.000103637730 -1645.99559909206 -0.000000281730 -1645.99559923481 -0.000000142751 -1645.99560245308 -0.000003218272 -1645.99560251227 -0.000000059192 -1645.99560251492 -0.000000002643 -1645.99560251505 -0.000000000131 -1645.99560251506 -0.000000000013 -1645.99560251516 -0.000000000096 -1645.99560252 18 1.641874633373e+03 -9.122089903332e+03 3.205420160937e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299534 IEndB= 299534 NGot= 939524096 MDV= 939333923 LenX= 939333923 LenY= 939241066 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.11703321e-01 -1.40444071e+00 -1.07015516e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 15 8 8 8 8 8 8 8 7 7 7 7 7 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 -0.016878715 0.019310260 -0.003504170 0.006248848 0.018585038 0.017176156 -0.026446484 -0.021601000 -0.007930636 -0.011412944 -0.020383450 0.002972245 0.031202190 -0.022603880 -0.042587330 -0.029650279 0.016452395 -0.033675536 -0.001776401 -0.008419606 0.057159973 -0.010319586 0.072734770 0.023799005 -0.032738693 -0.006313132 0.004431716 0.019558160 0.030752961 -0.016873888 -0.005878644 -0.014756149 0.005086790 0.011819753 -0.003575670 0.002232346 -0.020112245 -0.022486425 0.011513998 0.004771877 0.001010373 -0.009478110 0.005226202 -0.005173992 0.009012461 -0.021056551 0.005680097 -0.000789061 0.018219074 0.002285144 0.010839625 0.024889927 0.011494750 0.016725924 -0.009551392 -0.012976994 0.009501955 -0.019286337 0.018134182 -0.013813372 0.007498472 0.007870772 -0.003888421 -0.003665157 -0.003192584 0.000517163 -0.003731496 -0.034050729 -0.013068051 -0.003080060 -0.034341255 -0.000683710 0.045146659 0.028004218 -0.014239848 0.007248515 -0.016063712 0.009045719 -0.001681337 -0.003271065 0.000841070 0.001221577 0.013006787 -0.006991592 -0.002989438 0.003727046 -0.009898838 0.003243744 -0.009843791 0.000980720 0.001632128 0.007841352 0.002208246 0.003517061 -0.005819656 0.007167545 0.002799612 0.008953840 -0.014022738 0.018229793 -0.008911079 0.002255736 -0.002758646 0.002604445 0.001010363 -0.005778046 -0.000387854 0.002632438 0.000225822 -0.006476465 -0.001644750 0.007852819 -0.003526686 -0.004285415 -0.003900305 0.003376890 -0.003397259 0.000026504 0.000755825 0.006035376 0.008180458 -0.004638454 -0.004891546 0.002502479 -0.005632696 0.003204669 -0.004014632 0.004594739 -0.002385606 0.005445715 -0.002729563 0.001698640 0.072734770 0.015965437 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1646.06756884423 -1646.06761691236 -0.000048068135 -1646.06761056113 0.000006351236 -1646.06761836439 -0.000007803263 -1646.06761844705 -0.000000082662 -1646.06761854907 -0.000000102021 -1646.06761855129 -0.000000002223 -1646.06761855161 -0.000000000314 -1646.06761855171 -0.000000000104 -1646.06761855162 0.000000000088 -1646.06761855 10 1.639281048491e+03 -9.052812748756e+03 3.173226114417e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299534 IEndB= 299534 NGot= 939524096 MDV= 939333923 LenX= 939333923 LenY= 939241066 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.520806 -18.806974 -18.801499 -18.801267 -18.798292 -18.790879 -18.754809 -18.752260 -14.090785 -14.045357 -14.035545 -14.024121 -14.018760 -10.023922 -10.017780 -10.001582 -9.988831 -9.987317 -9.984151 -9.982460 -9.980917 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0.958365 0.966540 0.976144 0.980657 0.990232 1.012716 1.024831 1.034261 1.044996 1.063655 1.068335 1.081283 1.096334 1.098960 1.103339 1.115226 1.126377 1.133240 1.173398 1.182389 1.201839 1.211253 1.221089 1.241334 1.260484 1.284933 1.333282 1.340505 1.363702 1.379257 1.433259 1.454768 1.470513 1.526244 1.548627 1.568655 1.602093 1.695572 1.757166 1.770280 1.831456 4.622776 4.666906 4.737114 6.214263 22.322487 22.422574 22.438974 22.461457 22.479924 22.490971 22.543643 22.546944 22.557880 22.587028 22.626665 22.634368 22.689355 31.429066 31.460853 31.499471 31.524322 31.542072 41.437612 41.442297 41.487954 41.495330 41.535897 41.558690 41.577945 166.567890 106.133361 29.117019 29.117717 29.117428 29.117613 29.118038 29.118429 29.117080 22.043948 22.045720 22.045940 22.047203 22.046213 15.959154 15.956537 15.952979 15.955482 15.956342 15.958163 15.958004 15.957588 15.958452 15.959533 15.958690 15.950994 15.956759 15.609347 14.676715 14.677674 14.672044 2.109810 2.408914 2.023138 2.528151 2.615730 2.539756 2.648612 1.921018 2.830776 1.970596 2.087349 2.136487 1.746294 1.693632 1.936967 1.794581 1.812886 1.702764 1.763447 1.723330 1.971712 1.703301 1.571203 1.571422 1.494470 1.605014 1.576638 1.586636 1.566261 1.653836 1.526377 1.802009 1.681663 1.553240 1.370004 1.425253 1.295866 1.531914 1.595184 1.534688 1.562977 1.430848 1.411131 1.569977 1.586054 1.551377 1.708390 1.529154 2.045839 1.735803 1.477280 1.691584 1.890473 2.099704 2.128023 2.019412 2.143666 2.041564 1.895107 1.965934 2.220625 1.753451 2.127703 2.153910 2.279029 2.199104 2.219068 2.325521 2.108184 2.209944 1.688595 1.778198 3.357275 1.895526 1.963411 2.329175 2.606797 2.020896 2.159891 1.647052 1.590481 2.118357 2.339782 1.610457 2.197036 2.045167 1.792362 1.586548 1.727478 1.750610 1.535898 1.628166 1.447015 1.766161 1.796809 1.393353 1.957829 1.450900 1.663543 1.666726 1.845576 1.722852 1.503447 2.032526 1.895446 2.093001 2.092858 1.829725 1.700927 1.521664 1.811094 1.828196 1.838963 1.381748 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3.009938 3.237427 3.065387 3.125775 2.997328 3.415420 3.852648 3.038422 3.830400 4.068288 3.539372 4.185934 4.579135 4.779741 5.020726 4.743533 5.160134 5.418126 5.306007 11.450256 11.476881 11.519369 25.421705 57.407476 57.412476 57.402181 57.411330 57.400311 57.407015 57.397271 57.400757 57.401912 57.389461 57.376209 57.374594 57.395346 80.071410 80.073063 80.071136 80.070028 80.069298 105.851046 105.850475 105.848393 105.847387 105.843720 105.841837 105.842261 431.423049 1.639281048491D+03 PT16564.900S 2017-07-15T08:22:31.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 P O O O O O O O N N N N N 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 1.460325 -0.252798 -0.386074 -0.395013 -0.512382 -0.465185 -0.474536 -0.584898 -0.132577 -0.038629 -0.028316 -0.027839 -0.619956 -0.149225 -0.201561 -0.094846 -0.143044 -0.335593 0.113910 -0.248858 -0.105601 -0.393230 -0.327530 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0.94511 0.95442 1.17333 1.08770 1.12438 0.45322 0.36691 0.38418 1.13250 0.85928 0.94455 0.95370 1.30350 0.94997 1.12619 0.52430 0.26077 0.42935 1.13276 0.85897 0.97346 1.00575 1.17224 1.03496 1.09775 0.48089 0.39444 0.43243 1.15922 0.83094 0.83227 0.70271 0.98408 0.98619 1.11688 0.10462 0.08853 0.39229 1.15984 0.83024 0.88868 0.78275 0.97867 1.02457 0.89543 0.04383 0.18145 0.29554 1.15964 0.83046 0.86835 0.76833 1.05722 0.96387 0.94047 0.20813 0.05282 0.33716 1.15971 0.83040 0.88429 0.72878 1.09104 0.95279 0.89722 0.20676 0.01545 0.29395 1.15906 0.83134 0.82205 0.74049 0.97762 1.00522 1.17241 0.19814 0.20093 0.49607 1.17441 0.81397 0.73739 0.58965 0.86176 0.82623 0.86862 0.06374 0.03577 0.17822 1.17439 0.81402 0.73685 0.56523 0.89160 0.78645 0.88795 0.08651 0.06678 0.15550 1.17450 0.81393 0.74864 0.55950 0.73804 0.85961 0.93313 0.01441 0.04864 0.15306 1.17448 0.81402 0.75132 0.57753 0.73605 0.82479 0.96126 0.02212 0.04402 0.14740 1.17443 0.81412 0.75103 0.61934 0.71800 0.94929 0.91342 0.02107 0.18251 0.15063 1.17426 0.81408 0.76589 0.25196 0.86792 0.88538 0.84678 0.00352 -0.04466 0.19902 1.17444 0.81416 0.78248 0.44531 0.88558 0.86766 0.80373 0.10322 0.12156 0.19691 1.17420 0.81400 0.75260 0.38322 0.91873 0.85266 0.87488 -0.00195 0.08914 0.24123 1.17425 0.81430 0.72647 0.61097 0.90223 0.89193 0.88842 0.13153 0.14030 0.10768 1.17446 0.81417 0.74861 0.63003 0.98782 0.70671 0.87175 0.21627 0.04444 0.10425 1.17444 0.81410 0.74448 0.65812 0.94966 0.73707 0.88634 0.11709 0.09332 0.15449 1.17442 0.81407 0.77942 0.24673 0.89006 0.88404 0.77299 0.09186 0.00910 0.16399 1.17446 0.81421 0.78238 0.46481 0.83411 0.96273 0.75932 0.18725 0.14963 0.20128 0.51299 0.22615 0.51129 0.28220 0.51422 0.24748 0.51086 0.22386 0.51234 0.23761 0.51145 0.25912 0.48589 0.17290 0.44637 0.16068 0.50726 0.19797 0.50819 0.24662 0.50626 0.27891 0.51086 0.25473 0.51407 0.24528 0.51398 0.24702 0.50772 0.20301 0.51466 0.23131 0.48536 0.16397 0.48545 0.17501 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 P O O O O O O O N N N N N 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 1.400694 -0.295335 -0.432820 -0.421996 -0.523991 -0.481006 -0.484098 -0.583644 -0.197724 -0.081001 -0.186445 -0.060395 -0.603335 -0.149755 -0.165278 -0.043464 -0.052999 -0.293854 0.235842 -0.195049 -0.098708 -0.388073 -0.298506 -0.329123 0.173330 -0.330187 0.260855 0.206509 0.238298 0.265275 0.250047 0.229425 0.341206 0.392954 0.294770 0.245181 0.214835 0.234412 0.240656 0.238998 0.289270 0.254026 0.350667 0.339538 0.00000 2.04301488e+00 -1.08126262e+00 -1.70456433e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1928 -2.7483 -4.3326 7.3000 -157.0134 -167.6201 -159.7330 34.5857 13.5958 0.5072 4.4421 -6.1646 1.7225 34.5857 13.5958 0.5072 510.2645 -28.7216 -49.4109 56.5119 -138.0662 -140.0199 67.6838 -19.9724 -21.6062 7.9386 -15454.9532 -1917.6695 -615.1363 1653.7206 458.9412 78.6916 -75.3287 375.7948 -28.0886 -3273.8844 -3085.2003 -442.3264 -151.2596 156.5027 82.5710 0 -1646.0676186 4.177E-9 2.758E-5 3.302611,-4.5832265,1.2806155,25.7135854,10.1081163,0.3771005 C01 [X(C13H18N5O7P1)] 2.0430149 -1.0812626 -1.7045643 @ -0.000000241 -0.000044841 -0.000127868 -0.000021575 -0.000022037 -0.000045011 -0.000011848 -0.000039475 -0.000022159 -0.000058055 0.000018122 0.000016637 -0.000071922 0.000015058 -0.000012169 0.000032732 -0.000020074 0.000077195 -0.000011700 -0.000080034 0.000050386 -0.000017444 0.000074880 0.000013074 -0.000047015 -0.000026884 0.000013323 -0.000013074 0.000024926 -0.000004554 0.000037744 0.000026338 -0.000004384 0.000001672 0.000012572 0.000002177 -0.000007427 0.000005909 -0.000003538 0.000052229 0.000043251 0.000042486 -0.000011745 -0.000000881 0.000001251 0.000026151 0.000041859 0.000038357 0.000033691 0.000033185 -0.000024608 0.000093476 -0.000019020 0.000032138 0.000022955 0.000001943 -0.000008544 0.000011938 -0.000009173 -0.000000180 -0.000016265 -0.000015404 0.000012368 0.000016969 0.000016240 0.000003186 0.000004527 -0.000013017 -0.000021284 -0.000002701 0.000050008 -0.000005262 -0.000006615 0.000005879 -0.000002211 -0.000023973 0.000003689 -0.000000487 -0.000008962 -0.000003717 -0.000009001 -0.000005341 -0.000006660 0.000000897 -0.000019551 -0.000013449 -0.000007545 -0.000016232 -0.000005311 0.000012571 -0.000003055 -0.000004630 -0.000010878 -0.000020051 -0.000004321 -0.000016596 -0.000006950 0.000005594 -0.000002762 0.000070439 -0.000014999 0.000001276 -0.000000298 0.000004416 -0.000014594 0.000003012 -0.000009310 0.000003914 0.000008455 -0.000010673 0.000008611 -0.000010142 -0.000010774 0.000001012 -0.000001497 -0.000014396 0.000007788 0.000001883 -0.000006674 0.000002460 -0.000006896 -0.000012769 0.000000964 0.000002487 0.000009738 0.000008717 0.000000220 0.000005602 -0.000005631 -0.000000005 0.000009316 -0.000001524 369.14216099999976 AuxInfo=1/0/N:22,23,24,18,26,20,16,21,14,15,25,19,17,13,12,11,10,9,3,4,8,6,7,5,2,1/E:(2,3)(22,23)/CRV:5.3,6.3,8.3,11.3,12.3,15.2,16.2,17.2,21.1,26.4/rA:44P4OOOOOOO1NN2N2N2NCCCCCC3C3C3CCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s1;;;;;;s3;s4s14;s2s14;s2s9s15;s5s16;s9s11;s9s10;s10s19;;s6s22;s7s22;s12s13s21;s11s12;s14;s15;s16;s17;s18;s18;s3;s4;s20;s22;s22;s23;s23;s24;s24;s26;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000132485 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C13H18N5O7P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 369.14216099999976 0 1 AuxInfo=1/0/N:22,23,24,18,26,20,16,21,14,15,25,19,17,13,12,11,10,9,3,4,8,6,7,5,2,1/E:(2,3)(22,23)/CRV:5.3,6.3,8.3,11.3,12.3,15.2,16.2,17.2,21.1,26.4/rA:44P4OOOOOOO1NN2N2N2NCCCCCC3C3C3CCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s1;;;;;;s3;s4s14;s2s14;s2s9s15;s5s16;s9s11;s9s10;s10s19;;s6s22;s7s22;s12s13s21;s11s12;s14;s15;s16;s17;s18;s18;s3;s4;s20;s22;s22;s23;s23;s24;s24;s26;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22777.inp" -scrdir="/scratch/" chk=000132485-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 000132485 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 31 16 16 16 16 16 16 16 14 14 14 14 14 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000269 0.000056 0.079192 0.025894 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.005157e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2594.2379364167 304 708 304 101 101 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 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 0 369.14216099999976 AuxInfo=1/0/N:22,23,24,18,26,20,16,21,14,15,25,19,17,13,12,11,10,9,3,4,8,6,7,5,2,1/E:(2,3)(22,23)/CRV:5.3,6.3,8.3,11.3,12.3,15.2,16.2,17.2,21.1,26.4/rA:44P4OOOOOOO1NN2N2N2NCCCCCC3C3C3CCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s1;;;;;;s3;s4s14;s2s14;s2s9s15;s5s16;s9s11;s9s10;s10s19;;s6s22;s7s22;s12s13s21;s11s12;s14;s15;s16;s17;s18;s18;s3;s4;s20;s22;s22;s23;s23;s24;s24;s26;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.159055 0.000000 4.383892 3.716502 0.000000 6.584940 3.685573 3.161637 0.000000 1.743057 3.709703 3.253515 5.533775 0.000000 1.721140 6.332646 4.831858 7.556301 2.632816 0.000000 1.735859 5.436517 4.019243 5.864443 2.737800 2.747124 0.000000 1.575152 5.712155 5.761658 7.587414 2.829674 2.805208 2.769629 0.000000 7.391812 2.382072 4.880664 3.271448 5.965817 8.531045 7.362611 8.000653 0.000000 9.333240 4.175233 6.988732 5.415000 7.829065 10.440214 9.509289 9.788781 2.295741 0.000000 8.810301 4.483376 5.415552 2.709789 7.518361 9.844607 8.347898 9.638800 2.496270 3.649574 0.000000 11.140364 6.436473 7.704129 5.136248 9.756014 12.155567 10.773160 11.906901 4.103215 3.781672 2.450551 0.000000 12.059782 6.975285 9.034331 6.847616 10.563521 13.107331 11.988530 12.652060 4.684850 3.107581 4.227456 2.360765 0.000000 4.343016 2.444913 1.456699 2.470723 3.100425 5.255000 4.042160 5.442056 3.708420 5.909051 4.594072 6.943654 8.149861 0.000000 5.838508 2.427112 2.529216 1.433552 4.533865 6.790984 5.483296 6.821546 2.528489 4.748683 3.058156 5.401839 6.704243 1.544776 0.000000 3.968757 1.503524 2.528109 3.712067 2.408310 4.965739 4.280925 4.822969 3.585150 5.508120 5.236212 7.386284 8.161648 1.557516 2.437305 0.000000 6.023130 1.466994 3.735548 2.507035 4.700147 7.216850 5.899500 6.685927 1.475557 3.718684 3.115148 5.231506 6.114370 2.399626 1.555443 2.408493 0.000000 2.773553 2.431208 3.413356 4.846228 1.480306 4.045826 3.427574 3.355966 4.762342 6.584368 6.535631 8.709971 9.399866 2.616093 3.765779 1.531637 3.519991 0.000000 8.537396 3.714859 5.531477 3.309915 7.137389 9.625507 8.328129 9.235771 1.397242 2.330678 1.370636 2.727912 3.695552 4.528975 3.072251 4.750617 2.552910 6.017560 0.000000 8.003352 2.852274 5.933036 4.671913 6.520335 9.142943 8.225799 8.442733 1.407911 1.346357 3.591740 4.524441 4.356850 4.770831 3.799493 4.234935 2.590727 5.247878 2.247487 0.000000 9.622011 4.560238 6.771103 4.726157 8.153609 10.707327 9.561946 10.224390 2.239951 1.407194 2.484396 2.416472 2.445371 5.776572 4.386960 5.752786 3.675180 6.975456 1.419517 2.172713 0.000000 3.127930 6.896785 4.198787 6.795944 3.818674 2.508163 2.511903 4.495996 8.694310 10.842759 9.382312 11.773131 13.131948 5.010132 6.458779 5.472430 7.316274 5.025204 9.518982 9.627071 10.782295 0.000000 2.740753 6.585723 4.224704 7.165372 3.169977 1.503515 3.038128 4.129072 8.562975 10.556557 9.557159 11.871369 13.005656 5.033360 6.529898 5.106430 7.265599 4.594609 9.506144 9.323021 10.657631 1.538274 0.000000 2.763681 5.825034 3.372431 5.528488 3.276779 3.048824 1.507526 4.116073 7.518689 9.735096 8.155333 10.586726 11.990132 3.887711 5.296849 4.525017 6.092101 4.129263 8.320066 8.522578 9.622395 1.537718 2.546878 0.000000 10.914448 5.932007 7.785781 5.491530 9.457120 11.965936 10.748047 11.570380 3.573599 2.592719 2.863668 1.379017 1.364680 6.902611 5.421284 7.049909 4.930973 8.322803 2.420247 3.584223 1.426422 11.871609 11.818793 10.705554 0.000000 10.167563 5.789488 6.627016 3.899206 8.865847 11.168111 9.666615 11.007363 3.633676 4.110783 1.369293 1.361956 3.599073 5.916318 4.379281 6.573242 4.455415 7.895848 2.276211 4.458154 2.725051 10.615194 10.819031 9.407936 2.358928 0.000000 4.022556 2.967093 2.036710 2.582576 3.181546 5.128486 3.377237 5.037844 4.240212 6.508500 4.975190 7.401510 8.716533 1.103540 2.169447 2.209865 2.806256 2.701942 5.026716 5.351963 6.333639 4.695833 4.986419 3.353568 7.436354 6.298539 0.000000 6.405116 2.816318 2.706282 2.129133 4.937993 7.158244 6.210592 7.468063 2.611002 4.529541 3.039791 5.131563 6.342242 2.179813 1.118388 2.801928 2.170224 4.299435 2.987762 3.728540 4.149856 6.876590 6.791743 5.891888 5.115617 4.222353 3.075870 0.000000 4.317352 2.128251 2.646167 4.314964 2.592023 4.980345 4.864835 5.262760 3.976695 5.650689 5.632503 7.628163 8.277090 2.204119 2.951199 1.107493 3.094724 2.170093 5.089691 4.456554 5.964345 5.636337 5.024273 4.947636 7.235867 6.898926 3.084456 2.895067 0.000000 6.078824 2.122322 4.258594 2.623297 5.005474 7.440314 5.773564 6.594772 2.116230 4.206281 3.363785 5.494228 6.467478 2.845826 2.192802 3.007069 1.109355 3.752739 2.975028 3.151891 4.100194 7.458579 7.573151 6.103729 5.277401 4.665376 2.818362 3.075039 3.905730 0.000000 3.291449 2.615366 4.380622 5.676278 2.114006 4.499410 4.278357 3.471963 4.979005 6.499690 7.040343 9.051725 9.471072 3.554007 4.496195 2.179939 3.950898 1.103531 6.328787 5.166909 7.104479 5.880415 5.261504 5.112949 8.503993 8.373660 3.735780 4.923248 2.542503 4.215864 0.000000 2.820788 2.746954 3.780935 4.713976 2.150122 4.376215 3.070658 3.177453 4.883083 6.803244 6.512206 8.750210 9.549000 2.809000 3.882011 2.182334 3.537918 1.107279 6.085796 5.473689 7.112363 5.108138 4.971914 3.988296 8.432347 7.877798 2.466103 4.651874 3.093548 3.432104 1.799879 0.000000 5.123477 3.896680 0.991129 3.380083 3.819473 5.405581 4.937182 6.502209 4.808455 6.749058 5.272077 7.402394 8.671452 2.019848 2.635181 2.836176 3.902429 3.957870 5.363107 5.793912 6.513107 4.873633 4.720024 4.244523 7.469333 6.399363 2.865477 2.383173 2.612531 4.623325 4.792077 4.492393 0.000000 7.530959 4.062242 4.045882 1.026450 6.401685 8.521796 6.864870 8.478594 2.982479 4.882905 1.752354 4.142414 5.963528 3.333890 1.978181 4.382038 2.699067 5.602391 2.614835 4.367890 3.996854 7.809548 8.141244 6.554596 4.599345 2.880993 3.544007 2.356885 4.912635 2.833647 6.328316 5.492039 4.096372 0.000000 7.551816 2.591018 6.042544 5.256911 6.081195 8.701183 7.976415 7.856420 2.178645 2.169304 4.581955 5.607060 5.275944 4.859521 4.203651 3.991962 2.888615 4.781097 3.278828 1.086055 3.233228 9.457481 9.030746 8.415760 4.622448 5.523893 5.429628 4.192431 4.168420 3.427384 4.495762 5.077934 5.955368 5.128188 0.000000 3.412831 7.721651 5.239326 7.678017 4.503413 2.740829 2.759920 4.504853 9.583175 11.743567 10.299737 12.716211 14.081463 5.935894 7.395244 6.340177 8.168002 5.702819 10.436597 10.500471 11.708239 1.105260 2.175064 2.180819 12.815058 11.542765 5.499900 7.886339 6.569969 8.212610 6.494232 5.665662 5.955772 8.701455 10.289299 0.000000 4.168939 7.411185 4.270710 6.867496 4.609849 3.454747 3.457180 5.586540 9.017354 11.174843 9.459698 11.809451 13.283075 5.314888 6.649711 5.977204 7.694554 5.774847 9.717703 10.023145 11.004421 1.107784 2.165668 2.162051 12.007390 10.620162 5.084362 6.967871 6.059435 7.896217 6.680728 5.907626 4.826355 7.854173 9.947648 1.789106 0.000000 3.021057 5.896675 3.420143 6.505225 2.795355 2.128564 3.394919 4.512305 7.784793 9.722451 8.774257 11.024440 12.118440 4.337956 5.771331 4.395500 6.568808 4.157083 8.697900 8.530241 9.813208 2.198212 1.106521 2.790750 10.953989 10.012499 4.506602 5.904001 4.161484 7.007241 4.841762 4.709813 3.771750 7.436730 8.275454 3.105031 2.544358 0.000000 3.627148 7.565649 5.150133 8.169850 4.112068 2.056158 4.034299 4.843509 9.544915 11.483031 10.533457 12.811477 13.922490 6.054405 7.523389 6.081063 8.287472 5.574804 10.480690 10.264827 11.604896 2.206884 1.100677 3.517861 12.755430 11.772306 6.064372 7.701599 5.880432 8.640101 6.146994 6.009628 5.530357 9.132941 9.947416 2.528746 2.539715 1.808592 0.000000 3.644736 6.411965 3.942981 5.587664 4.253300 4.031274 2.058241 4.806843 7.901677 10.171709 8.279915 10.720420 12.271999 4.382812 5.631632 5.238865 6.471380 4.909677 8.588437 9.000634 9.943861 2.202733 3.515545 1.100975 10.952598 9.480101 3.666133 6.319300 5.778892 6.340550 5.926474 4.575204 4.843930 6.600116 8.981323 2.522902 2.540782 3.822027 4.380124 0.000000 3.073868 5.046773 2.273009 4.614496 2.952569 3.435597 2.139707 4.531861 6.619661 8.829801 7.205372 9.613291 11.017645 2.926875 4.316520 3.721869 5.241111 3.663700 7.376304 7.655962 8.675618 2.192983 2.800615 1.105646 9.735717 8.449218 2.570234 4.835546 4.092591 5.380238 4.712844 3.674537 3.150993 5.631347 7.615060 3.105507 2.522778 2.588671 3.822355 1.809244 0.000000 10.603508 6.561291 6.904474 4.091556 9.386077 11.556201 9.948462 11.514495 4.559540 5.203179 2.096846 2.088340 4.447847 6.336657 4.853875 7.194520 5.174942 8.508996 3.270014 5.497439 3.818123 10.771168 11.099633 9.569894 3.329116 1.093343 6.634937 4.738035 7.543685 5.305775 9.086162 8.440473 6.697481 3.092160 6.546942 11.684225 10.687226 10.321627 12.039912 9.538234 8.630490 0.000000 12.085315 6.936997 9.311614 7.329669 10.563061 13.143990 12.149647 12.591861 4.787824 2.820838 4.839914 3.287088 1.018308 8.374036 7.011474 8.194798 6.258465 9.363075 4.052041 4.160114 2.655601 13.360373 13.136112 12.243961 2.070310 4.423902 8.972426 6.643987 8.266315 6.644321 9.315324 9.556828 8.947597 6.520365 4.937549 14.301236 13.573838 12.247502 14.040758 12.593764 11.286197 5.350008 0.000000 12.950175 7.911603 9.771001 7.470630 11.463955 13.979946 12.809480 13.579550 5.585380 4.122571 4.782005 2.542644 1.018351 8.944971 7.459717 9.056435 6.978062 10.325115 4.481855 5.353392 3.356832 13.895662 13.818367 12.749556 2.061641 3.897652 9.494111 7.079788 9.170267 7.297533 10.437759 10.455036 9.386128 6.530649 6.289190 14.853240 13.995333 12.923311 14.730315 12.985257 11.766937 4.555149 1.772474 0.000000 C13H18N5O7P 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 0 369.14216099999976 AuxInfo=1/0/N:22,23,24,18,26,20,16,21,14,15,25,19,17,13,12,11,10,9,3,4,8,6,7,5,2,1/E:(2,3)(22,23)/CRV:5.3,6.3,8.3,11.3,12.3,15.2,16.2,17.2,21.1,26.4/rA:44P4OOOOOOO1NN2N2N2NCCCCCC3C3C3CCCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s1;;;;;;s3;s4s14;s2s14;s2s9s15;s5s16;s9s11;s9s10;s10s19;;s6s22;s7s22;s12s13s21;s11s12;s14;s15;s16;s17;s18;s18;s3;s4;s20;s22;s22;s23;s23;s24;s24;s26;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5658210 0.0724501 0.0672859 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 98502 LenC2= 15084 LenP2D= 46210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.53D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 278 278 278 278 279 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1645.50116902943 -1645.11253241446 0.388636614967 -1645.69854097326 -0.586008558798 -1645.91629628516 -0.217755311905 -1646.04808703207 -0.131790746912 -1646.06072379087 -0.012636758800 -1646.06654242212 -0.005818631250 -1646.06735886163 -0.000816439509 -1646.06746193787 -0.000103076234 -1646.06747024337 -0.000008305505 -1646.06760822883 -0.000137985458 -1646.06760786707 0.000000361755 -1646.06760818165 -0.000000314578 -1646.06761120680 -0.000003025152 -1646.06761135405 -0.000000147244 -1646.06761135815 -0.000000004104 -1646.06761135861 -0.000000000462 -1646.06761135861 0.000000000004 -1646.06761135862 -0.000000000007 -1646.06761136 19 1.639281041135e+03 -9.052812314359e+03 3.173225725449e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300034 IEndB= 300034 NGot= 939524096 MDV= 939333423 LenX= 939333423 LenY= 939240566 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523348 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 4.74D+02 1.45D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 2.33D+02 3.64D+00. 132 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 7.80D-01 6.73D-02. 132 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 6.07D-04 1.93D-03. 112 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 1.64D-07 2.73D-05. 16 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 1.87D-11 2.57D-07. 3 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 2.99D-15 4.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 659 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.983 0.057 216.163 5.805 -4.324 142.156 481.867 6.065 433.907 27.868 -16.499 268.361 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6340.500S 2017-07-15T08:49:09.000+02:00 -76.52080 -18.80698 -18.80150 -18.80127 -18.79829 -18.79088 -18.75481 -18.75226 -14.09079 -14.04536 -14.03555 -14.02412 -14.01876 -10.02393 -10.01778 -10.00159 -9.98883 -9.98732 -9.98415 -9.98246 -9.98092 -9.97346 -9.97084 -9.96271 -9.95898 -9.92310 -6.48996 -4.70646 -4.70608 -4.70579 -0.99870 -0.99099 -0.97177 -0.95878 -0.94107 -0.93145 -0.93124 -0.92576 -0.89020 -0.88501 -0.84557 -0.81607 -0.73702 -0.73081 -0.72406 -0.71737 -0.65663 -0.63438 -0.63096 -0.61784 -0.59807 -0.58323 -0.57515 -0.55657 -0.53588 -0.52687 -0.51957 -0.49614 -0.49219 -0.48222 -0.47771 -0.46294 -0.45838 -0.45403 -0.44908 -0.44778 -0.43640 -0.42884 -0.42029 -0.41659 -0.41249 -0.41087 -0.40815 -0.40129 -0.37593 -0.37382 -0.36970 -0.36838 -0.35799 -0.34788 -0.34522 -0.34377 -0.32668 -0.31847 -0.31371 -0.30516 -0.29006 -0.27856 -0.27638 -0.26791 -0.26545 -0.26161 -0.25469 -0.25390 -0.25303 -0.24902 -0.24613 -0.23827 -0.22947 -0.22189 -0.22031 -0.08456 -0.06868 -0.06052 -0.03154 -0.01459 -0.00221 0.02017 0.02441 0.04320 0.05287 0.05448 0.05739 0.07023 0.07423 0.07868 0.08559 0.08958 0.09398 0.09703 0.10323 0.10541 0.11132 0.11503 0.11760 0.12013 0.12131 0.13153 0.13901 0.14103 0.14798 0.15524 0.15950 0.16779 0.17146 0.17878 0.18066 0.18697 0.19142 0.20004 0.20221 0.20750 0.21662 0.22224 0.22600 0.22837 0.23288 0.24006 0.24518 0.25164 0.25473 0.26271 0.26709 0.27229 0.28127 0.28586 0.29164 0.29242 0.30223 0.30571 0.31244 0.31563 0.31916 0.32591 0.33179 0.33735 0.34712 0.35350 0.35868 0.36550 0.37103 0.37471 0.38539 0.38715 0.38798 0.39494 0.39912 0.41229 0.41913 0.42464 0.42819 0.43208 0.44098 0.44919 0.45464 0.46607 0.47291 0.48781 0.49641 0.49857 0.53036 0.53260 0.53679 0.55435 0.55513 0.56587 0.57116 0.59051 0.60305 0.61519 0.62021 0.63688 0.64859 0.65603 0.66629 0.68779 0.70204 0.70569 0.72234 0.73635 0.74115 0.75276 0.76815 0.77231 0.78875 0.79800 0.80021 0.80738 0.80854 0.82502 0.83320 0.84383 0.85388 0.86827 0.87571 0.89361 0.90188 0.90954 0.91996 0.92488 0.92857 0.93447 0.94949 0.95837 0.96654 0.97614 0.98065 0.99023 1.01271 1.02483 1.03426 1.04499 1.06366 1.06833 1.08128 1.09633 1.09895 1.10333 1.11521 1.12637 1.13323 1.17339 1.18239 1.20183 1.21124 1.22107 1.24133 1.26047 1.28494 1.33328 1.34051 1.36369 1.37926 1.43322 1.45477 1.47050 1.52624 1.54863 1.56865 1.60211 1.69556 1.75716 1.77031 1.83144 4.62279 4.66690 4.73711 6.21427 22.32248 22.42257 22.43897 22.46146 22.47992 22.49097 22.54364 22.54694 22.55788 22.58703 22.62666 22.63436 22.68935 31.42906 31.46085 31.49947 31.52432 31.54207 41.43761 41.44230 41.48795 41.49533 41.53589 41.55869 41.57794 166.56789 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 P O O O O O O O N N N N N 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 1.400983 -0.295296 -0.432826 -0.421964 -0.524063 -0.481062 -0.484183 -0.583645 -0.197579 -0.081003 -0.186341 -0.060383 -0.603345 -0.149836 -0.165273 -0.043122 -0.053315 -0.294064 0.235713 -0.195053 -0.098643 -0.388063 -0.298498 -0.329092 0.173340 -0.330319 0.260837 0.206549 0.238228 0.265313 0.250058 0.229481 0.341213 0.392936 0.294776 0.245170 0.214823 0.234386 0.240662 0.239000 0.289243 0.254047 0.350673 0.339538 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 P O O O O O O O N N N N N C C C C C C C C C C C C C 1.400983 -0.295296 -0.091613 -0.029028 -0.524063 -0.481062 -0.484183 -0.583645 -0.197579 -0.081003 -0.186341 -0.060383 0.086865 0.111002 0.041276 0.195106 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80.1478 99.5370 102.8362 117.6926 143.8940 160.3953 168.3719 181.2241 202.8587 214.3003 242.3494 243.4560 256.4308 272.0840 282.4669 294.0156 307.9574 322.0327 331.1134 356.6707 385.2174 395.9749 399.7969 432.9510 476.7567 514.8387 519.9623 533.9933 537.6406 544.5070 556.0404 559.1431 566.8538 588.0021 605.0765 625.7536 643.2486 663.4997 680.8525 698.5483 713.8138 791.7715 794.9098 811.8142 843.0715 850.4402 866.0423 876.7068 883.5450 904.4840 906.4585 913.3452 931.1880 961.1735 962.1157 978.5401 989.8288 1005.4951 1031.5458 1041.1932 1052.2538 1056.1884 1083.9510 1090.4255 1096.0694 1118.5293 1134.8216 1145.5664 1181.5836 1184.3448 1187.9855 1197.6536 1215.7252 1225.6266 1229.2956 1247.9406 1262.4576 1269.9749 1277.2040 1291.2889 1306.3446 1328.5731 1341.7243 1345.4338 1348.5434 1351.8457 1356.3909 1373.2027 1376.5765 1378.7319 1384.1370 1396.5463 1431.8778 1433.6614 1460.9438 1473.9042 1475.7959 1478.6306 1484.9572 1540.6508 1582.0251 1638.1111 2888.0337 2933.7459 2986.3769 2997.3034 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