Gaussian 09 GINC-KIMIK2033 CBGUSER 000149446 EM64L-G09RevD.01 30-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 336.2202999999998 0 1 AuxInfo=1/0/N:25,24,22,21,20,10,11,12,13,14,15,26,18,16,23,19,17,8,6,7,4,5,9,2,3,1/E:(8,9)(10,11)(24,25)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,24.1,25.1/rA:46OO1O1NNN2NN2NCCCCCCC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s3;s4;s5s10;s4;s4;s1s12;s1s13;s5;s5s6;s6s16;s7s8s17;s16;s18;s20;s7s9;s21s22;s7;s8s23;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s20;s21;s22;s24;s25;s25;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25766.inp" -scrdir="/scratch/" chk=000149446.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 000149446 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 20 20 21 21 22 22 23 24 25 25 25 26 14 15 9 9 10 12 13 11 16 17 17 18 19 23 25 19 26 23 11 27 28 29 30 14 31 32 15 33 34 35 36 37 38 18 20 19 21 22 39 24 40 24 41 26 42 43 44 45 46 1.428 1.4281 1.265 1.265 1.4614 1.4694 1.4697 1.4601 1.3635 1.3589 1.3141 1.376 1.3674 1.3664 1.447 1.3146 1.3724 1.3992 1.526 1.0982 1.0973 1.096 1.0932 1.5261 1.0976 1.0928 1.526 1.096 1.0978 1.097 1.0948 1.0946 1.0969 1.3921 1.3952 1.4169 1.4051 1.3989 1.084 1.4005 1.0853 1.3968 1.0873 1.3751 1.0871 1.0928 1.0929 1.0923 1.0808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 11 11 16 17 19 19 23 19 2 2 3 4 4 4 11 11 27 5 5 5 10 10 29 4 4 4 14 14 31 4 4 4 15 15 33 1 1 1 12 12 35 1 1 1 13 13 37 5 5 18 5 5 6 6 6 16 7 7 8 16 16 22 18 18 24 20 20 24 7 7 9 21 21 22 7 7 7 43 43 44 8 8 23 1 4 4 4 5 5 5 6 7 7 7 8 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 15 12 13 13 16 17 17 18 23 25 25 26 3 23 23 11 27 28 27 28 28 10 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 18 20 20 6 19 19 16 21 21 8 17 17 22 39 39 24 40 40 24 41 41 9 26 26 22 42 42 43 44 45 44 45 45 23 46 46 110.8174 110.8019 110.7901 110.0352 125.1901 126.1038 108.7056 105.0425 107.4554 126.402 126.1426 104.7656 120.3831 119.8068 119.8101 110.1569 111.2948 109.4927 110.2845 108.8745 106.6455 111.9364 108.049 105.0618 111.3481 113.4248 106.6168 109.8241 110.5102 112.4677 109.5787 105.8471 108.4817 109.8436 110.335 110.2668 108.8946 109.395 108.0681 110.3671 109.4948 107.6344 111.7049 109.9326 107.5832 110.3879 107.6878 109.4982 109.9012 111.65 107.5956 103.9164 132.7474 123.3362 111.5044 124.5335 123.9621 110.831 130.0081 119.1609 111.783 124.1736 124.0433 116.7354 122.2949 120.9693 118.4996 121.0494 120.451 121.2586 119.3186 119.4228 123.7678 104.8297 131.4023 121.0093 119.4322 119.5585 108.9515 108.9828 110.4359 112.2916 108.1385 108.0373 111.1662 120.9076 127.9263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D123 15 15 15 14 14 14 12 12 12 13 13 13 10 10 10 13 13 13 10 10 10 12 12 12 16 16 16 17 17 17 11 11 17 17 11 11 16 16 18 18 17 17 23 23 25 25 19 19 25 25 19 19 19 23 23 23 26 26 19 19 2 2 3 3 4 4 4 27 27 27 28 28 28 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 5 5 20 20 5 5 18 18 5 5 6 6 6 6 16 16 16 16 39 39 18 18 40 40 20 20 41 41 7 7 9 9 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 14 14 14 15 15 15 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 16 16 16 16 17 17 17 17 17 17 18 18 19 19 19 19 23 23 23 23 25 25 25 25 25 25 19 19 26 26 23 23 23 23 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 26 26 26 26 12 35 36 13 37 38 11 27 28 11 27 28 14 31 32 14 31 32 15 33 34 15 33 34 10 29 30 10 29 30 18 20 18 20 6 19 6 19 5 19 16 21 8 17 8 17 9 26 9 26 43 44 45 43 44 45 7 17 23 46 7 26 7 26 5 29 30 5 29 30 5 29 30 1 35 36 1 35 36 1 35 36 1 37 38 1 37 38 1 37 38 6 21 6 21 22 39 22 39 7 8 7 8 24 40 24 40 24 41 24 41 22 42 22 42 21 42 21 42 8 46 8 46 59.7801 -63.5804 179.753 -59.7367 -179.7163 63.5709 61.6838 -60.9618 -178.6141 -175.8875 61.4669 -56.1855 179.5237 58.5144 -62.8824 56.6565 -64.3527 174.2504 -179.4881 60.4526 -58.851 -56.614 -176.6733 64.0231 89.9949 -147.0491 -33.5232 -90.2918 32.6643 146.1901 179.7527 -0.2534 -0.0028 179.9911 -179.7517 0.1899 0.001 179.9426 0.0014 -179.9407 -0.0032 -179.9889 -0.0085 -179.9726 -179.9875 0.0483 -179.9152 -0.0193 0.064 179.9599 118.2773 -118.8861 -0.3566 -61.6979 61.1387 179.6681 0.0323 179.9965 -0.0452 179.9506 179.8831 0.0173 -0.147 179.9872 178.9186 57.8523 -62.4095 -57.8438 -178.9101 60.828 58.8424 -62.224 177.5142 -58.0384 64.0287 -176.6169 63.5301 -174.4028 -55.0484 -179.6809 -57.6138 61.7406 57.9434 176.581 -64.105 178.8744 -62.488 56.826 -63.219 55.4186 174.7326 0.0037 179.9912 -179.9909 -0.0034 -179.9959 -0.2256 -0.003 179.7673 -89.9708 90.0694 89.9638 -89.9961 179.9923 -0.0114 0.0076 -179.9961 0.0052 179.9342 -179.7684 0.1607 -0.0055 -179.9905 179.9981 0.0132 -0.001 179.9839 -179.93 0.0549 0.0402 -179.9551 179.9248 -0.0705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 269 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 99396 LenC2= 16128 LenP2D= 49860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.36D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 269 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00384 0.00499 0.00569 0.00757 0.01019 0.01042 0.01167 0.01426 0.01651 0.01694 0.02000 0.02036 0.02051 0.02072 0.02082 0.02103 0.02115 0.02118 0.02135 0.02144 0.02190 0.02219 0.02297 0.02308 0.02422 0.02973 0.03339 0.03413 0.04425 0.04528 0.04748 0.05011 0.05188 0.05582 0.05593 0.05714 0.05786 0.06243 0.06333 0.07674 0.07971 0.08654 0.08881 0.09004 0.09032 0.09245 0.09445 0.10344 0.10881 0.11620 0.11660 0.12651 0.12853 0.13372 0.15423 0.15862 0.15999 0.16000 0.16001 0.16014 0.16066 0.16091 0.16246 0.16382 0.18699 0.21398 0.21987 0.22062 0.22607 0.22662 0.24013 0.24127 0.24685 0.24806 0.25005 0.25037 0.25146 0.25600 0.26305 0.28428 0.28568 0.29569 0.30087 0.31793 0.33496 0.33933 0.33947 0.33983 0.34026 0.34117 0.34132 0.34164 0.34210 0.34276 0.34336 0.34479 0.34484 0.34510 0.34661 0.34796 0.35102 0.35134 0.35175 0.35374 0.35538 0.35706 0.35913 0.37275 0.37932 0.39087 0.40201 0.40268 0.41750 0.43020 0.43960 0.45292 0.45672 0.45844 0.46118 0.46570 0.47038 0.48948 0.49391 0.50390 0.52605 0.53697 0.60270 0.62899 0.66936 0.77589 0.78244 RFO step: Lambda=-9.31897410D-08. 1 2 0.00111943 0.00000079 0.00000060 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.78064 2.78536 2.45153 2.45743 2.79075 2.80573 2.80791 2.79357 2.65012 2.67137 2.56871 2.64502 2.64057 2.65959 2.80465 2.60517 2.59495 2.70686 2.92773 2.11179 2.08625 2.07562 2.08751 2.90702 2.11558 2.09195 2.90526 2.08959 2.11383 2.10031 2.08363 2.08319 2.09995 2.71514 2.66931 2.75101 2.67576 2.66262 2.06850 2.65858 2.06711 2.70148 2.07011 2.65721 2.06944 2.08058 2.07972 2.07755 2.05230 1.91267 1.98248 1.98792 1.93056 2.15870 2.26939 1.85490 1.84240 1.84128 2.22562 2.21623 1.85363 2.16457 2.03554 2.08307 1.92516 1.96055 1.90254 1.91694 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-0.00004 0.00000 0.00009 -0.00006 0.00032 0.00020 0.00008 -0.00005 -0.00024 -0.00019 0.00007 0.00012 -0.00094 -0.00074 -0.00096 -0.00075 -0.00018 -0.00010 -0.00002 0.00005 -0.00003 0.00001 -0.00008 -0.00004 0.00006 0.00007 -0.00001 -0.00001 -0.00004 -0.00004 -0.00008 -0.00008 -0.00019 -0.00007 -0.00028 -0.00016 2.78051 2.78518 2.45157 2.45743 2.79085 2.80577 2.80787 2.79368 2.65012 2.67124 2.56884 2.64491 2.64053 2.65962 2.80462 2.60522 2.59493 2.70687 2.92768 2.11182 2.08628 2.07561 2.08748 2.90706 2.11560 2.09196 2.90534 2.08959 2.11385 2.10033 2.08364 2.08320 2.09998 2.71528 2.66928 2.75112 2.67579 2.66262 2.06850 2.65857 2.06712 2.70149 2.07011 2.65723 2.06945 2.08057 2.07973 2.07756 2.05231 1.91278 1.98254 1.98788 1.93050 2.15882 2.26919 1.85497 1.84234 1.84130 2.22555 2.21628 1.85360 2.16457 2.03551 2.08310 1.92513 1.96059 1.90243 1.91696 1.87574 1.88045 1.95856 1.90967 1.87482 1.89098 1.93198 1.89701 1.91921 1.94086 1.91350 1.90500 1.90270 1.88185 1.91449 1.89926 1.95005 1.91046 1.90088 1.88825 1.93850 1.91605 1.84159 1.90998 1.94101 1.91578 1.93907 1.84127 1.91336 1.94194 1.91110 1.91606 1.85163 2.30072 2.13077 1.95804 2.15268 2.17239 1.91766 2.26509 2.10044 1.94077 2.19193 2.15044 2.03760 2.13511 2.11046 2.05492 2.10162 2.12665 2.12444 2.08108 2.07766 2.19446 1.87399 2.21474 2.11820 2.08821 2.07677 1.91489 1.91333 1.87375 1.88671 1.94776 1.92746 1.91512 2.14712 2.22094 1.01558 -1.09909 3.12080 -1.02092 -3.12737 1.09373 1.49472 -0.65018 -2.73295 -2.55705 1.58124 -0.50153 -3.02620 1.14491 -0.93450 0.99624 -1.11584 3.08795 3.02692 0.93733 -1.14652 -0.99838 -3.08797 1.11137 1.55386 -2.62979 -0.57343 -1.56241 0.53713 2.59349 -3.13602 0.01760 -0.01463 3.13899 3.13463 0.00548 0.01498 -3.11416 -0.00853 3.12045 -0.00116 -3.14144 -0.00183 -3.13220 -3.13224 0.02057 3.14045 0.00030 -0.01225 3.13078 2.06751 -2.14631 -0.05212 -1.06059 1.00877 3.10297 0.00264 3.13333 -0.00240 3.14069 -3.12951 0.01037 0.01469 -3.12862 -2.99460 1.17824 -0.90025 -0.82439 -2.93474 1.26996 1.21669 -0.89365 -2.97214 -1.00828 1.10995 -3.05370 1.12519 -3.03975 -0.92023 -3.10654 -0.98830 1.13123 1.01471 3.06067 -1.10128 3.09744 -1.13978 0.98145 -1.12450 0.92147 3.04270 0.01016 -3.13260 3.14117 -0.00159 3.12793 -0.01904 -0.00002 3.13620 -2.95710 0.19699 0.19847 -2.93062 -3.14078 0.00023 0.00224 -3.13993 0.00092 3.13923 -3.13538 0.00293 -0.00138 3.14143 3.14080 0.00042 -0.00022 3.14017 -3.13853 0.00185 0.00132 3.14134 -3.13881 0.00120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000014 0.006761 0.001120 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.542177e-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 R48 R49 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 20 20 21 21 22 22 23 24 25 25 25 26 14 15 9 9 10 12 13 11 16 17 17 18 19 23 25 19 26 23 11 27 28 29 30 14 31 32 15 33 34 35 36 37 38 18 20 19 21 22 39 24 40 24 41 26 42 43 44 45 46 1.4715 1.4739 1.2973 1.3004 1.4768 1.4847 1.4859 1.4783 1.4024 1.4136 1.3593 1.3997 1.3973 1.4074 1.4842 1.3786 1.3732 1.4324 1.5493 1.1175 1.104 1.0984 1.1047 1.5383 1.1195 1.107 1.5374 1.1058 1.1186 1.1114 1.1026 1.1024 1.1112 1.4368 1.4125 1.4558 1.416 1.409 1.0946 1.4069 1.0939 1.4296 1.0955 1.4061 1.0951 1.101 1.1005 1.0994 1.086 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 10 10 12 11 11 16 17 19 19 23 19 2 2 3 4 4 4 11 11 27 5 5 5 10 10 29 4 4 4 14 14 31 4 4 4 15 15 33 1 1 1 12 12 35 1 1 1 13 13 37 5 5 18 5 5 6 6 6 16 7 7 8 16 16 22 18 18 24 20 20 24 7 7 9 21 21 22 7 7 7 43 43 44 8 8 23 1 4 4 4 5 5 5 6 7 7 7 8 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 15 12 13 13 16 17 17 18 23 25 25 26 3 23 23 11 27 28 27 28 28 10 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 18 20 20 6 19 19 16 21 21 8 17 17 22 39 39 24 40 40 24 41 41 9 26 26 22 42 42 43 44 45 44 45 45 23 46 46 109.5882 113.5876 113.8992 110.6127 123.6844 130.0263 106.2779 105.5618 105.4975 127.5186 126.9806 106.2054 124.0209 116.6277 119.3512 110.3035 112.3312 109.0077 109.8323 107.4601 107.7491 112.2159 109.4303 107.4134 108.3333 110.7017 108.6884 109.9653 111.2022 109.633 109.1488 109.0152 107.8234 109.6944 108.8161 111.7294 109.461 108.9146 108.1892 111.0693 109.7787 105.5117 109.4385 111.2108 109.7672 111.0999 105.4923 109.6228 111.2664 109.5025 109.7856 106.0966 131.8183 122.0817 112.1866 123.34 124.4692 109.8697 129.7789 120.3514 111.1969 125.5896 123.2103 116.7459 122.3319 120.9215 117.7359 120.4154 121.8487 121.7221 119.2368 119.0409 125.735 107.3738 126.8911 121.3629 119.6461 118.991 109.7167 109.6214 107.3572 108.0997 111.6028 110.4348 109.7261 123.023 127.2508 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D122 15 15 15 14 14 14 12 12 12 13 13 13 10 10 10 13 13 13 10 10 10 12 12 12 16 16 16 17 17 17 11 11 17 17 11 11 16 16 18 18 17 17 23 23 25 25 19 19 25 25 19 19 19 23 23 23 26 26 19 19 2 2 3 3 4 4 4 27 27 27 28 28 28 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 5 5 20 20 5 5 18 18 5 5 6 6 6 6 16 16 16 16 39 39 18 18 40 40 20 20 41 41 7 7 9 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 14 14 14 15 15 15 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 16 16 16 16 17 17 17 17 17 17 18 18 19 19 19 19 23 23 23 23 25 25 25 25 25 25 19 19 26 26 23 23 23 23 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 26 26 26 12 35 36 13 37 38 11 27 28 11 27 28 14 31 32 14 31 32 15 33 34 15 33 34 10 29 30 10 29 30 18 20 18 20 6 19 6 19 5 19 16 21 8 17 8 17 9 26 9 26 43 44 45 43 44 45 7 17 23 46 7 26 7 26 5 29 30 5 29 30 5 29 30 1 35 36 1 35 36 1 35 36 1 37 38 1 37 38 1 37 38 6 21 6 21 22 39 22 39 7 8 7 8 24 40 24 40 24 41 24 41 22 42 22 42 21 42 21 42 8 46 8 58.1908 -62.9761 178.8082 -58.4992 -179.1885 62.6639 85.6508 -37.2408 -156.586 -146.4952 90.6133 -28.732 -173.3944 65.5907 -53.55 57.0721 -63.9428 176.9165 173.4356 53.7124 -65.6812 -57.1975 -176.9206 63.6857 89.0382 -150.6733 -32.8513 -89.5609 30.7275 148.5496 -179.7107 0.9627 -0.8282 179.8452 179.6456 0.3595 0.86 -178.4261 -0.5014 178.7752 -0.0474 -179.9803 -0.0845 -179.4523 -179.4501 1.1821 179.9111 -0.0016 -0.7188 179.3685 118.392 -123.0447 -3.0593 -60.8427 57.7206 177.706 0.1375 179.523 -0.1361 179.9562 -179.2926 0.6033 0.8578 -179.2464 -171.6194 67.4579 -51.625 -47.2787 -168.2014 72.7156 69.668 -51.2547 -170.3376 -57.7683 63.5983 -174.9577 64.4718 -174.1616 -52.7176 -177.9874 -56.6209 64.8231 58.1406 175.3605 -63.0931 177.4686 -65.3115 56.2349 -64.429 52.7909 174.3373 0.5635 -179.4962 179.9712 -0.0886 179.2307 -1.0798 -0.0056 179.6839 -169.3753 11.3292 11.4265 -167.869 -179.9433 0.0193 0.1298 -179.9076 0.0546 179.8642 -179.6396 0.17 -0.0827 179.9867 179.9552 0.0246 -0.0105 179.9205 -179.8205 0.1106 0.0868 179.9896 -179.8246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.2202999999998 AuxInfo=1/0/N:25,24,22,21,20,10,11,12,13,14,15,26,18,16,23,19,17,8,6,7,4,5,9,2,3,1/E:(8,9)(10,11)(24,25)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,24.1,25.1/rA:46OO1O1NNN2NN2NCCCCCCC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s3;s4;s5s10;s4;s4;s1s12;s1s13;s5;s5s6;s6s16;s7s8s17;s16;s18;s20;s7s9;s21s22;s7;s8s23;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s20;s21;s22;s24;s25;s25;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.583217 0.000000 9.592110 2.195274 0.000000 2.846275 7.381000 7.278994 0.000000 6.459836 6.726315 5.986293 3.750104 0.000000 8.563660 6.687030 5.949770 5.779260 2.209695 0.000000 8.062053 3.571924 2.787780 5.366702 3.356440 3.314671 0.000000 7.484492 4.259578 4.537492 4.750559 3.314796 3.272415 2.220767 0.000000 9.124296 1.265020 1.264994 6.760456 5.696747 5.657295 2.439260 3.639129 0.000000 4.196827 7.088108 6.891103 1.461440 2.474961 4.410104 4.573607 3.798443 6.348385 0.000000 5.116768 6.642488 6.004823 2.449795 1.460124 3.614779 3.689195 3.658692 5.698965 1.526006 0.000000 2.425926 8.437182 8.045064 1.469384 4.237362 6.424784 6.226699 5.958597 7.716728 2.412500 2.892734 0.000000 2.426255 8.061427 8.297535 1.469661 4.885158 6.738323 6.415015 5.378607 7.620807 2.412557 3.763128 2.408043 0.000000 1.428031 9.032610 8.749988 2.451315 5.691143 7.871813 7.286535 7.070559 8.439429 3.758959 4.283420 1.526078 2.826767 0.000000 1.428102 8.692108 8.978216 2.451799 6.177580 8.124041 7.445074 6.601563 8.354861 3.759189 4.899746 2.826805 1.526037 2.351233 0.000000 7.126513 7.961978 7.093347 4.633109 1.363506 2.278973 4.476979 4.436843 6.891697 3.342884 2.507144 4.849159 5.689532 6.359526 7.006575 0.000000 7.454952 5.876573 5.222587 4.632374 1.358941 1.314081 2.460450 2.412724 4.854308 3.352518 2.513382 5.367047 5.653218 6.751635 6.976342 2.212320 0.000000 8.391629 7.907549 7.040946 5.776108 2.170305 1.375977 4.416390 4.375852 6.836469 4.394312 3.595158 6.161754 6.755981 7.668693 8.142842 1.392130 2.135106 0.000000 7.541123 4.497633 4.114381 4.723219 2.457127 2.411389 1.367350 1.314571 3.551449 3.678450 3.022581 5.688291 5.658997 6.898180 6.875207 3.578067 1.416918 3.512164 0.000000 6.995134 9.224244 8.287581 4.900732 2.527492 3.608804 5.765091 5.727705 8.146933 3.808795 3.156488 4.743959 5.903518 6.218170 7.121730 1.395191 3.589768 2.453437 4.916144 0.000000 9.447693 9.175811 8.238500 6.968044 3.505426 2.520669 5.707034 5.669147 8.096401 5.593733 4.864794 7.221309 7.888730 8.739121 9.285437 2.412216 3.516678 1.405148 4.853273 2.844199 0.000000 8.227817 10.311534 9.305844 6.249596 3.710484 4.150691 6.781240 6.744071 9.208559 5.130052 4.530626 6.048688 7.162061 7.493335 8.396911 2.378937 4.521569 2.790873 5.924039 1.398852 2.434800 0.000000 8.335955 2.305996 2.306013 5.776324 4.469907 4.427624 1.366383 2.266554 1.399179 5.174258 4.589432 6.809415 6.627927 7.699474 7.544121 5.673752 3.570729 5.615109 2.203975 6.964330 6.909769 8.022528 0.000000 9.355424 10.292565 9.286599 7.150540 4.084415 3.737663 6.759349 6.721996 9.188902 5.880480 5.222611 7.152802 8.047725 8.642283 9.379175 2.751800 4.495584 2.411231 5.900828 2.436310 1.400550 1.396798 8.001610 0.000000 8.584625 4.260521 2.683013 5.997719 3.687668 3.655020 1.446983 3.613175 2.997518 5.266693 4.048948 6.569906 7.230570 7.611198 8.175855 4.594752 3.021953 4.540929 2.512312 5.758064 5.703203 6.690238 2.508580 6.669258 0.000000 7.976492 2.938171 3.627908 5.404863 4.410988 4.368597 2.172515 1.372382 2.528560 4.736748 4.538273 6.633365 6.006871 7.552770 7.023057 5.617154 3.506468 5.558343 2.128646 6.910641 6.855952 7.969390 1.375133 7.948445 3.585138 0.000000 4.393691 8.066792 7.846159 2.123115 2.724653 4.536134 5.379633 4.463138 7.307049 1.098211 2.167200 2.691426 2.695414 4.095726 4.098165 3.154965 3.724547 4.245703 4.340838 3.333850 5.258579 4.538645 6.068974 5.360726 6.030673 5.557123 0.000000 4.794703 6.477088 6.557804 2.100044 2.710165 4.219009 4.205507 2.978218 5.846645 1.097327 2.148541 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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 1.13229 0.85947 0.94258 0.88022 1.14126 1.28901 1.01921 0.35330 0.42541 0.17771 1.13271 0.85885 0.98870 0.92708 1.11098 0.95682 1.23848 0.34893 0.25378 0.37416 1.13268 0.85889 0.98427 0.92780 1.18509 1.22948 0.90607 0.39543 0.39238 0.19420 1.15937 0.83086 0.83188 0.74877 1.06351 1.01777 0.94553 0.20308 0.17534 0.07803 1.15911 0.83093 0.82826 0.70007 1.01404 0.99860 1.11858 0.08995 0.07606 0.36353 1.15971 0.83029 0.88392 0.75595 1.08973 0.94355 0.91493 0.24453 -0.08510 0.26787 1.15916 0.83094 0.83916 0.66800 1.05243 1.03690 1.02628 0.22059 0.19009 0.12837 1.15979 0.83022 0.89333 0.76137 0.95556 0.89899 1.07665 0.18749 0.04568 0.20202 1.15951 0.83057 0.89534 0.57648 1.00299 0.99243 0.97914 0.24000 0.17834 0.09957 1.17427 0.81412 0.73455 0.61894 0.91839 0.84297 0.90172 0.18509 0.08551 0.10706 1.17424 0.81410 0.73270 0.67547 0.92052 0.82574 0.92077 0.14433 0.09681 0.13025 1.17425 0.81417 0.73388 0.60163 0.88087 0.91028 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AuxInfo=1/0/N:25,24,22,21,20,10,11,12,13,14,15,26,18,16,23,19,17,8,6,7,4,5,9,2,3,1/E:(8,9)(10,11)(24,25)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,24.1,25.1/rA:46OO1O1NNN2NN2NCCCCCCC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s3;s4;s5s10;s4;s4;s1s12;s1s13;s5;s5s6;s6s16;s7s8s17;s16;s18;s20;s7s9;s21s22;s7;s8s23;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s20;s21;s22;s24;s25;s25;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.370417 0.000000 11.448523 2.293868 0.000000 2.900990 8.124888 8.857921 0.000000 6.644356 6.978509 6.707956 3.796012 0.000000 8.832588 6.685216 5.686713 5.956326 2.301588 0.000000 9.132819 3.652589 2.891860 6.349133 3.821190 3.046636 0.000000 6.927771 4.193150 4.614276 4.257987 2.996785 3.740999 2.290435 0.000000 10.329549 1.297295 1.300419 7.847312 6.143573 5.560356 2.527320 3.659915 0.000000 4.316351 7.422911 7.843909 1.476801 2.513476 4.546710 5.186877 3.348520 6.954929 0.000000 5.296828 7.133850 7.319621 2.483762 1.478292 3.741159 4.551425 2.963525 6.529917 1.549290 0.000000 2.481761 9.562351 10.185363 1.484729 4.460339 6.680990 7.554629 5.586151 9.226852 2.477931 3.235303 0.000000 2.483474 8.134849 9.145849 1.485883 4.951701 6.918151 6.901237 4.728824 8.045568 2.483301 3.754198 2.442459 0.000000 1.471454 10.349305 11.209703 2.476011 5.831198 8.099101 8.714893 6.604380 10.164410 3.817709 4.481271 1.538329 2.873187 0.000000 1.473948 9.062211 10.283859 2.472072 6.205648 8.289334 8.158757 5.902749 9.117001 3.817471 4.859036 2.868984 1.537398 2.406646 0.000000 7.294508 8.182184 7.641771 4.619130 1.402385 2.321751 4.781056 4.347205 7.242943 3.382141 2.540004 4.910558 5.850330 6.350800 7.088889 0.000000 7.720593 5.965435 5.418237 4.820172 1.413629 1.359305 2.537617 2.493639 4.993224 3.470628 2.621393 5.704616 5.754784 7.047036 7.082957 2.253082 0.000000 8.615773 8.003959 7.081880 5.861207 2.269001 1.399683 4.392347 4.668239 6.917891 4.502827 3.699011 6.282609 6.974668 7.742789 8.302979 1.436792 2.197196 0.000000 7.852777 4.528175 4.229582 5.018837 2.525809 2.491361 1.397329 1.378595 3.625848 3.828039 3.165607 6.176552 5.693627 7.370321 6.971903 3.655120 1.455772 3.611296 0.000000 7.113398 9.522299 9.049398 4.786800 2.569743 3.661473 6.182586 5.551915 8.622947 3.821182 3.169136 4.636770 6.101686 6.028247 7.197541 1.412536 3.649194 2.493091 5.012006 0.000000 9.650355 9.230770 8.095499 7.019671 3.613625 2.549539 5.585672 6.070110 8.084589 5.701341 4.969989 7.247588 8.152714 8.717395 9.469888 2.474931 3.588783 1.415950 4.961340 2.902621 0.000000 8.326650 10.546316 9.832118 6.131062 3.767750 4.191330 7.046270 6.742473 9.554343 5.153036 4.557233 5.862871 7.402306 7.226885 8.503899 2.402477 4.581817 2.810052 6.022482 1.408996 2.473130 0.000000 9.098693 2.323893 2.359866 6.511056 4.734810 4.387682 1.407393 2.272950 1.432409 5.563208 5.106471 7.856643 6.826904 8.853335 7.962589 5.882131 3.649568 5.685812 2.232535 7.243394 6.937133 8.231055 0.000000 9.502632 10.419691 9.415425 7.113011 4.170647 3.766327 6.798381 6.960932 9.321490 5.949140 5.292240 7.047884 8.319662 8.472088 9.539084 2.796718 4.560611 2.416267 6.003907 2.479334 1.406859 1.429562 8.102019 0.000000 10.428404 4.423610 2.835635 7.581056 4.548771 2.997298 1.484158 3.728526 3.136879 6.311870 5.577361 8.679982 8.220825 9.925546 9.528139 5.164300 3.148534 4.373612 2.584819 6.560215 5.287617 7.166629 2.587757 6.630339 0.000000 7.801649 2.858183 3.686416 5.347191 4.326858 4.679298 2.267123 1.373186 2.539134 4.595210 4.304968 6.751721 5.565305 7.635046 6.620005 5.642552 3.603290 5.790718 2.200638 6.893468 7.154258 8.043623 1.406136 8.156919 3.713116 0.000000 4.644647 8.173313 8.397926 2.164233 2.685691 4.505896 5.671751 4.129535 7.610808 1.117513 2.196342 2.628337 3.034966 4.123221 4.387677 3.115072 3.696270 4.218460 4.339745 3.333579 5.240682 4.530908 6.218554 5.347965 6.629222 5.397901 0.000000 4.794276 6.553812 7.078553 2.112290 2.816291 4.474249 4.586662 2.694270 6.145227 1.103998 2.155342 3.384505 2.528578 4.576737 3.991196 3.873970 3.335520 4.733084 3.337857 4.584482 6.004180 5.860668 4.806305 6.463295 5.799593 3.807538 1.794394 0.000000 5.476496 6.377327 6.756195 2.773602 2.114721 4.088401 4.170132 2.369492 5.877377 2.162689 1.098369 3.769021 3.861976 4.763527 4.830637 3.378510 2.809824 4.343871 2.874741 4.147254 5.688547 5.510486 4.499660 6.152652 5.344071 3.585803 3.083598 2.403518 0.000000 5.172224 8.096513 8.248831 2.687480 2.093570 4.342463 5.477501 3.985698 7.490548 2.197858 1.104665 2.940582 4.139476 4.101560 5.014162 2.664015 3.408405 4.001301 4.124067 2.830741 5.102310 4.216819 6.080218 5.164821 6.403905 5.294923 2.627701 3.078977 1.790042 0.000000 2.771135 10.109476 10.649306 2.158710 4.818238 6.884907 7.985563 6.125739 9.732520 2.811895 3.823254 1.119518 2.751279 2.179360 3.312424 5.071935 6.040270 6.385495 6.615830 4.674357 7.226538 5.756336 8.358334 6.936177 9.042363 7.311379 2.528392 3.647844 4.527282 3.617602 0.000000 3.427579 9.746566 10.183435 2.129410 4.055380 6.292856 7.454633 5.651366 9.304019 2.689410 2.923970 1.107014 3.403040 2.168328 3.857978 4.325922 5.409263 5.752474 6.061241 3.884953 6.641681 5.093034 7.901098 6.344091 8.475389 6.900319 2.779483 3.751007 3.562928 2.287883 1.799299 0.000000 3.432005 7.144768 8.286532 2.119063 4.931691 6.708856 6.246807 4.059694 7.142991 2.683907 3.836906 3.394979 1.105764 3.859048 2.172341 6.007590 5.486075 6.986919 5.162089 6.497572 8.251062 7.821591 6.004689 8.598867 7.627095 4.706591 3.412657 2.285598 3.715348 4.453139 3.763029 4.229030 0.000000 2.768112 8.688994 9.603565 2.165593 5.311964 7.138666 7.339673 5.312590 8.555189 2.826436 4.304911 2.756850 1.118591 3.314608 2.174802 6.046691 6.099801 7.116419 6.147620 6.216154 8.195466 7.410903 7.343534 8.306167 8.583806 6.167233 2.982936 2.827504 4.616335 4.706788 2.592730 3.775224 1.801713 0.000000 2.123036 10.073075 10.995690 2.752857 5.867967 8.164939 8.582832 6.453989 9.931714 4.089549 4.439991 2.177094 3.286659 1.111435 2.680666 6.498351 7.047279 7.887399 7.275474 6.263816 8.924873 7.517108 8.654987 8.742628 9.820852 7.419205 4.617635 4.820627 4.507923 3.993497 3.098372 2.476841 4.075632 4.002246 0.000000 2.061242 11.418800 12.209443 3.440350 6.529132 8.780006 9.643286 7.596908 11.194630 4.655635 5.265204 2.193071 3.854964 1.102610 3.334217 6.857604 7.820832 8.274661 8.274929 6.318743 9.122583 7.387224 9.860537 8.712669 10.795245 8.676249 4.770710 5.496873 5.658646 4.735212 2.483687 2.552878 4.892070 4.100584 1.811063 0.000000 2.062955 9.366211 10.729457 3.438191 7.098036 9.082477 8.775686 6.538508 9.531659 4.659156 5.812444 3.853362 2.192772 3.333290 1.102378 8.002567 7.879805 9.160174 7.665486 8.149608 10.329679 9.432764 8.466242 10.432844 10.168444 7.112107 5.162808 4.656350 5.756952 6.055172 4.102543 4.892434 2.561950 2.479838 3.665337 4.112959 0.000000 2.123088 8.705550 10.021262 2.744439 6.245346 8.354495 7.998630 5.710189 8.824096 4.084931 4.826037 3.275935 2.176964 2.676275 1.111246 7.235102 7.080026 8.447789 6.856812 7.419158 9.675673 8.777878 7.712896 9.801822 9.404662 6.336877 4.857270 4.249210 4.576145 4.943721 3.994852 4.068275 2.480732 3.095230 2.467808 3.663959 1.810923 0.000000 6.245730 9.867787 9.626287 4.174725 2.935545 4.523031 6.738624 5.751721 9.074911 3.506924 2.996101 3.770986 5.538488 5.081360 6.480993 2.201649 4.236855 3.494692 5.460892 1.094602 3.997144 2.183684 7.660057 3.472687 7.297164 7.120800 3.059804 4.451629 3.997116 2.379741 3.845690 2.926233 6.079658 5.685782 5.334142 5.292202 7.464093 6.708593 0.000000 10.652181 9.347026 7.975917 7.970191 4.452011 2.868349 5.729979 6.587561 8.136949 6.600739 5.877661 8.279764 9.043307 9.760383 10.404031 3.468924 4.126941 2.183973 5.358877 3.996468 1.093870 3.473388 7.123578 2.190870 5.154105 7.538084 6.161013 6.783618 6.509993 6.095931 8.246897 7.706726 9.061322 9.067429 9.960276 10.192194 11.232325 10.603785 5.091005 0.000000 8.497013 11.581309 10.917000 6.593844 4.705505 5.286187 8.116155 7.693859 10.614310 5.791444 5.295354 6.084255 7.865674 7.344576 8.854564 3.401685 5.627845 3.905173 7.053277 2.166340 3.452033 1.095453 9.274337 2.182672 8.259833 9.020925 5.107704 6.598655 6.276533 4.795067 5.895794 5.267640 8.406639 7.825678 7.683505 7.340572 9.785772 9.168791 2.506571 4.364136 0.000000 10.428680 11.379795 10.256632 8.133526 5.264626 4.695423 7.738768 8.025899 10.247028 6.996646 6.376524 7.980775 9.328443 9.382104 10.534299 3.891432 5.597669 3.414855 7.025601 3.456350 2.168558 2.181839 9.074111 1.095103 7.438026 9.196625 6.337663 7.516341 7.242152 6.204327 7.802117 7.258920 9.640022 9.261898 9.683656 9.543968 11.419551 10.827557 4.357905 2.525853 2.492097 0.000000 11.081249 4.417310 2.637197 8.255931 5.211332 3.747379 2.125437 4.303460 3.158685 7.062939 6.174193 9.349528 8.943227 10.528220 10.169636 5.828318 3.880196 5.051501 3.274241 7.193410 5.903583 7.781263 2.916286 7.228839 1.100998 4.126640 7.465588 6.599943 5.818354 6.919766 9.801993 9.084938 8.331922 9.399447 10.321666 11.404543 10.837233 9.942307 7.916085 5.724442 8.860188 8.002656 0.000000 10.995489 4.367743 2.576487 8.187133 5.325161 3.673054 2.123889 4.318958 3.110420 6.894089 6.352518 9.331424 8.686483 10.598425 10.039662 5.902878 3.914473 5.032684 3.297187 7.292887 5.842664 7.839638 2.895788 7.218411 1.100541 4.123549 7.144467 6.265629 6.159821 7.246407 9.611407 9.213119 8.033334 8.956009 10.561582 11.482905 10.593986 9.982216 8.055968 5.589095 8.933985 7.969308 1.782208 0.000000 10.300982 5.454324 3.931910 7.407642 4.030171 2.115115 2.094023 4.000094 4.186020 6.057632 5.256941 8.367486 8.181017 9.693709 9.531438 4.388576 2.670604 3.423853 2.664411 5.743894 4.227187 6.218392 3.433893 5.589605 1.099391 4.331640 6.230133 5.692176 5.217900 5.992019 8.666066 8.070867 7.718716 8.484269 9.644983 10.488399 10.234916 9.473766 6.571928 4.059045 7.310031 6.363265 1.819929 1.806854 0.000000 7.628403 2.753038 4.213955 5.467539 5.147288 5.727025 3.323083 2.165775 2.936873 4.977223 4.864811 6.920905 5.456430 7.621754 6.337249 6.511082 4.591101 6.783247 3.242542 7.686627 8.165569 8.903312 2.237280 9.112718 4.731749 1.086033 5.870030 4.149278 4.052520 5.815582 7.524757 7.190973 4.491722 6.120172 7.357904 8.701897 6.715819 5.975466 7.798120 8.589666 9.839890 10.168685 5.069533 5.062353 5.404374 0.000000 0.2110003 0.1291602 0.0816267 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= 288 288 288 288 288 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 99396 LenC2= 15745 LenP2D= 48504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.56D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 284 284 284 284 284 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1211.78512000295 -1211.85727328715 -0.072153284199 -1211.98998413107 -0.132710843920 -1209.60316672290 2.386817408170 -1212.15666119948 -2.553494476580 -1211.88340907281 0.273252126677 -1212.23620182265 -0.352792749846 -1212.27258426422 -0.036382441566 -1212.28399759088 -0.011413326658 -1212.28979765445 -0.005800063576 -1212.29006951295 -0.000271858494 -1212.29008763583 -0.000018122889 -1212.29011553260 -0.000027896768 -1212.29012090125 -0.000005368646 -1212.29011611793 0.000004783323 -1212.29012109115 -0.000004973224 -1212.29012165345 -0.000000562304 -1212.29012167621 -0.000000022759 -1212.29012167673 -0.000000000515 -1212.29012167685 -0.000000000124 -1212.29012167692 -0.000000000070 -1212.29012168 21 1.208986397243e+03 -7.483340332252e+03 2.733767024705e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.72392732e+00 7.06949963e-01 9.04157232e-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 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.031655536 -0.009234871 0.000376367 0.008014882 -0.026962449 -0.031014044 0.005435725 0.017783382 0.042899207 0.009522742 -0.000577252 0.003702625 -0.024998578 -0.041904238 0.016287117 0.033119350 0.024900546 -0.014171719 -0.003102315 0.018363117 0.026005194 0.000347137 -0.024895680 -0.037892401 0.007491593 -0.009534025 -0.003273928 0.007718084 -0.004689711 0.002138100 0.006702405 0.008797504 0.002552774 -0.000057565 -0.012984478 0.009700849 0.005353106 -0.010150562 0.001056451 -0.000940485 0.007978038 0.008717704 0.005029714 -0.002141870 -0.014733731 -0.019205883 -0.000424617 0.005513171 0.003702819 0.011400607 0.001626732 0.005915084 0.040318680 -0.008092912 0.001890030 0.001357111 0.018637809 -0.008300380 -0.000824509 0.003388807 0.003392918 0.008537537 -0.002198444 -0.015421564 -0.008583768 0.007459253 -0.002425958 0.000405907 -0.005203500 0.013325218 0.011775430 -0.006603900 -0.002797044 0.009430614 0.010386066 0.001810816 -0.023227855 -0.038822955 -0.008701189 0.011178298 -0.003389875 0.004348392 -0.002069367 -0.003394245 0.001335439 -0.007724104 -0.000419384 -0.006707284 -0.002217798 0.003653718 -0.011027263 0.008604975 -0.002636818 0.006349268 0.004747485 0.003214933 0.006013189 0.000541967 -0.003670401 -0.010415408 0.005977036 -0.006496112 0.010427631 -0.002849500 0.003412019 -0.006288519 0.000389695 0.002076609 -0.005519290 -0.001878178 -0.002917660 0.010257715 -0.003670066 0.002157972 -0.005815849 -0.004418663 0.002385003 0.005405253 0.002386400 -0.002534504 -0.005090009 0.001704479 0.001778143 -0.000839148 0.005339155 -0.000407610 0.005371423 -0.001362097 0.007235366 0.003708055 -0.001313801 0.007231816 -0.005246920 0.005395098 -0.003756913 0.002568194 -0.003673603 -0.001962751 0.042899207 0.012443819 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1212.33878803754 -1212.33882941147 -0.000041373929 -1212.33882938898 0.000000022489 -1212.33882964553 -0.000000256548 -1212.33882971907 -0.000000073541 -1212.33882973686 -0.000000017793 -1212.33882974286 -0.000000006003 -1212.33882974315 -0.000000000287 -1212.33882974324 -0.000000000091 -1212.33882974 9 1.206820850590e+03 -7.357226071777e+03 2.672551320528e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801023 -18.799770 -18.763481 -14.220216 -14.106306 -14.079986 -14.029741 -14.013912 -14.004772 -10.011910 -10.009184 -10.001725 -9.964243 -9.962417 -9.950575 -9.948047 -9.945788 -9.943467 -9.939691 -9.933838 -9.932918 -9.930150 -9.929158 -9.925357 -9.922504 -9.920629 -1.111386 -0.984367 -0.959275 -0.953589 -0.937061 -0.856919 -0.852072 -0.837752 -0.790968 -0.771212 -0.714772 -0.708645 -0.705645 -0.689626 -0.677217 -0.660395 -0.639622 -0.604574 -0.594138 -0.580834 -0.576692 -0.556342 -0.539029 -0.527730 -0.511371 -0.499244 -0.484638 -0.482522 -0.476580 -0.472876 -0.457163 -0.446795 -0.440984 -0.437879 -0.429885 -0.426827 -0.422989 -0.419810 -0.417636 -0.414124 -0.406868 -0.396076 -0.394299 -0.380156 -0.377559 -0.374788 -0.362010 -0.359360 -0.352331 -0.341920 -0.332087 -0.330455 -0.322110 -0.320860 -0.308611 -0.284366 -0.279745 -0.268742 -0.267836 -0.263774 -0.261871 -0.253218 -0.243066 -0.238807 -0.221261 -0.216349 -0.208260 -0.179016 -0.141638 -0.091053 -0.042468 -0.032943 -0.009709 0.024597 0.039054 0.049104 0.059665 0.061356 0.068216 0.080657 0.081340 0.087219 0.094124 0.095730 0.098728 0.102773 0.114771 0.118330 0.119164 0.122992 0.125111 0.126876 0.130562 0.134777 0.140022 0.145797 0.149724 0.150424 0.155672 0.159880 0.165079 0.167327 0.173496 0.179674 0.183944 0.190419 0.194612 0.201032 0.202151 0.204718 0.205727 0.209031 0.211916 0.221484 0.225388 0.235429 0.239089 0.244780 0.250971 0.258202 0.262291 0.265917 0.275818 0.278888 0.284913 0.294508 0.295504 0.299610 0.304637 0.306912 0.313954 0.317639 0.321703 0.328066 0.330689 0.332399 0.334875 0.347448 0.348934 0.353561 0.361833 0.365237 0.366878 0.368702 0.374727 0.378996 0.380950 0.382673 0.397350 0.402328 0.407992 0.414256 0.415730 0.418714 0.428407 0.432875 0.437987 0.446042 0.452334 0.458546 0.473972 0.479169 0.486656 0.492493 0.511948 0.514843 0.528375 0.539080 0.548829 0.553659 0.559441 0.579170 0.593203 0.599749 0.602184 0.607402 0.614455 0.619980 0.631101 0.638186 0.648412 0.681256 0.686832 0.689514 0.697862 0.721933 0.737188 0.747984 0.756885 0.759390 0.779084 0.806184 0.818062 0.821799 0.837376 0.852900 0.861915 0.868578 0.887611 0.892470 0.897968 0.902993 0.910603 0.920322 0.926078 0.941069 0.949464 0.955624 0.969556 0.979080 0.985166 1.000583 1.006815 1.022794 1.045449 1.058309 1.066726 1.086687 1.092291 1.103698 1.113527 1.123750 1.129346 1.135887 1.141992 1.146288 1.152961 1.172404 1.184512 1.196573 1.228379 1.230832 1.258393 1.277119 1.299842 1.314252 1.344795 1.391090 1.416270 1.448371 1.482674 1.496631 1.504230 1.549510 1.566963 1.598856 1.701917 1.738403 22.287345 22.375313 22.424843 22.456059 22.517311 22.536082 22.544075 22.553548 22.562220 22.587146 22.600162 22.631464 22.636581 22.643183 22.655879 22.670149 22.759854 31.330145 31.443738 31.504707 31.522660 31.542341 31.579714 41.450414 41.517923 41.548864 29.116915 29.117051 29.118335 22.047089 22.045609 22.044867 22.045918 22.045874 22.049434 15.954363 15.954208 15.954742 15.953605 15.952734 15.957002 15.952429 15.958499 15.958461 15.956216 15.957642 15.957462 15.954871 15.957666 15.956307 15.954762 15.956391 2.467613 1.808064 1.813670 2.777058 2.386578 1.975744 1.900551 2.030010 1.588428 1.931787 1.693824 1.725288 1.513356 1.669987 1.652771 1.931393 1.695995 1.692553 1.538886 1.674284 1.613380 1.674700 1.714045 1.591334 1.327500 1.996183 1.485924 1.520729 1.623727 1.655152 1.270570 2.217861 1.366776 1.265885 1.779170 1.267539 1.146228 1.490118 1.200095 1.344876 1.370714 1.432149 1.454277 1.259770 1.143449 1.217198 1.662510 1.203702 1.242472 1.444731 1.257924 1.438267 1.134074 1.179708 1.387887 1.454881 1.647190 2.268177 2.160014 1.533645 2.027683 2.224436 2.042495 2.438345 1.487847 1.497585 2.203470 1.697742 2.465767 1.900095 1.629012 1.617803 1.977811 2.117105 1.792440 2.646029 1.630088 1.806958 1.308768 1.646839 1.826776 1.603537 1.472538 1.710264 1.659124 1.568492 1.411857 1.489328 1.604507 1.422813 1.282366 1.462743 1.730233 1.412229 1.537535 1.503177 1.418329 1.595668 1.408860 1.724137 1.301271 1.660152 1.413183 1.481170 1.558574 1.493417 1.907344 1.927557 1.111648 1.560115 1.509200 1.342778 1.437893 1.698156 1.629608 1.690066 1.424072 2.093389 1.863219 1.525366 1.447807 1.655773 1.399079 2.090494 2.036471 1.527203 1.728010 1.696579 1.772456 1.844331 1.775441 1.810581 1.819699 1.939879 1.766656 1.705469 1.569560 1.779418 1.746896 1.655525 1.824829 1.844640 1.937983 1.872138 2.022184 1.889103 2.345975 1.943606 1.778474 1.904602 2.032577 2.412574 2.180189 2.404668 2.246386 2.222632 2.101099 2.085546 2.033012 1.897162 2.197004 2.069324 2.415588 2.966680 2.509994 2.748900 2.416657 2.076406 2.062862 2.197082 2.230769 2.296921 2.144465 2.463453 2.164218 2.076116 2.040722 2.425761 2.201216 2.274164 2.268968 2.479257 2.459707 2.734657 2.383159 2.408951 2.456983 2.395549 2.418025 2.527964 2.425424 2.414622 2.637961 2.545733 2.566030 2.586859 2.714128 2.521082 2.733268 2.913524 2.812431 2.951918 2.908307 2.883829 2.779536 2.779783 2.903554 2.868773 2.840160 2.667863 2.940931 2.765391 2.809094 2.840764 2.812495 2.849329 2.655433 2.693954 2.715152 2.761822 2.689677 2.858185 2.848268 2.636553 2.683531 2.861770 2.848458 2.714365 2.685081 2.690276 2.875667 2.659749 2.825991 2.861174 2.790154 2.999040 3.737522 3.360424 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1.31202226e+00 3.53085737e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2384 3.3348 0.8975 5.4672 -185.8560 -153.1256 -151.7276 1.9514 -3.7362 0.8435 -22.2862 10.4441 11.8421 1.9514 -3.7362 0.8435 -140.9228 116.9420 -67.0673 -3.0066 201.5509 27.5534 15.0720 -8.7612 -22.4625 -0.9799 -11484.8820 -5731.2394 -454.8712 -202.5103 -184.8764 -384.6991 -329.9091 -9.0614 -389.3751 -3127.4846 -1610.5347 -1147.2887 -198.9199 -32.8606 -66.9141 0 -1212.3388297 9.994E-9 2.472E-5 -16.5692809,7.764966,8.8043149,1.4507829,-2.7777373,0.6271519 C01 [X(C17H20N6O3)] -1.6674974 1.3120223 0.3530857 @ 0.000075449 0.000018093 0.000026530 0.000004671 -0.000042151 -0.000008567 0.000018727 0.000003216 -0.000008387 -0.000018608 -0.000020455 -0.000017131 0.000041556 0.000049832 0.000017073 0.000023602 0.000056580 -0.000041861 0.000010398 0.000026285 -0.000030271 -0.000028479 -0.000041417 -0.000008699 -0.000000325 0.000043238 0.000022748 0.000018773 0.000006398 0.000035513 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0.000001455 -0.000003082 0.000013997 -0.000001591 0.000004318 -0.000002593 -0.000002849 0.000001961 0.000005086 -0.000001302 -0.000000287 0.000000742 0.000001539 0.000002399 -0.000003128 0.000000968 0.000000537 0.000009477 -0.000004774 -0.000006752 0.000002758 0.000008886 0.000000484 -0.000001190 0.000000050 0.000013160 0.000000920 -0.000001634 -0.000000029 336.2202999999998 AuxInfo=1/0/N:25,24,22,21,20,10,11,12,13,14,15,26,18,16,23,19,17,8,6,7,4,5,9,2,3,1/E:(8,9)(10,11)(24,25)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,24.1,25.1/rA:46OO1O1NNN2NN2NCCCCCCC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s3;s4;s5s10;s4;s4;s1s12;s1s13;s5;s5s6;s6s16;s7s8s17;s16;s18;s20;s7s9;s21s22;s7;s8s23;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s20;s21;s22;s24;s25;s25;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000149446 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H20N6O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.2202999999998 0 1 AuxInfo=1/0/N:25,24,22,21,20,10,11,12,13,14,15,26,18,16,23,19,17,8,6,7,4,5,9,2,3,1/E:(8,9)(10,11)(24,25)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,24.1,25.1/rA:46OO1O1NNN2NN2NCCCCCCC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s3;s4;s5s10;s4;s4;s1s12;s1s13;s5;s5s6;s6s16;s7s8s17;s16;s18;s20;s7s9;s21s22;s7;s8s23;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s20;s21;s22;s24;s25;s25;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26802.inp" -scrdir="/scratch/" chk=000149446-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 000149446 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000202 0.000054 0.090903 0.025390 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.211335e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2265.5150565719 300 704 300 94 94 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.2202999999998 AuxInfo=1/0/N:25,24,22,21,20,10,11,12,13,14,15,26,18,16,23,19,17,8,6,7,4,5,9,2,3,1/E:(8,9)(10,11)(24,25)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,24.1,25.1/rA:46OO1O1NNN2NN2NCCCCCCC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s3;s4;s5s10;s4;s4;s1s12;s1s13;s5;s5s6;s6s16;s7s8s17;s16;s18;s20;s7s9;s21s22;s7;s8s23;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s20;s21;s22;s24;s25;s25;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.370417 0.000000 11.448522 2.293868 0.000000 2.900989 8.124889 8.857922 0.000000 6.644357 6.978510 6.707955 3.796013 0.000000 8.832588 6.685216 5.686713 5.956327 2.301588 0.000000 9.132820 3.652590 2.891860 6.349134 3.821190 3.046635 0.000000 6.927771 4.193150 4.614275 4.257988 2.996784 3.740999 2.290435 0.000000 10.329549 1.297296 1.300418 7.847313 6.143573 5.560356 2.527321 3.659915 0.000000 4.316351 7.422912 7.843909 1.476802 2.513476 4.546711 5.186877 3.348520 6.954929 0.000000 5.296828 7.133851 7.319621 2.483762 1.478292 3.741159 4.551425 2.963525 6.529917 1.549289 0.000000 2.481761 9.562352 10.185363 1.484729 4.460340 6.680990 7.554630 5.586151 9.226852 2.477931 3.235303 0.000000 2.483474 8.134849 9.145849 1.485883 4.951701 6.918151 6.901238 4.728824 8.045568 2.483301 3.754198 2.442459 0.000000 1.471454 10.349305 11.209702 2.476010 5.831198 8.099101 8.714892 6.604380 10.164410 3.817709 4.481270 1.538329 2.873187 0.000000 1.473948 9.062211 10.283858 2.472071 6.205648 8.289334 8.158757 5.902749 9.117001 3.817471 4.859035 2.868984 1.537398 2.406645 0.000000 7.294507 8.182184 7.641771 4.619130 1.402384 2.321752 4.781057 4.347205 7.242944 3.382140 2.540004 4.910557 5.850330 6.350799 7.088888 0.000000 7.720593 5.965435 5.418237 4.820173 1.413628 1.359305 2.537617 2.493639 4.993224 3.470628 2.621393 5.704616 5.754785 7.047035 7.082956 2.253082 0.000000 8.615773 8.003959 7.081880 5.861207 2.269000 1.399683 4.392347 4.668239 6.917891 4.502827 3.699011 6.282608 6.974667 7.742788 8.302978 1.436793 2.197195 0.000000 7.852777 4.528175 4.229582 5.018838 2.525809 2.491362 1.397329 1.378594 3.625848 3.828039 3.165606 6.176552 5.693627 7.370320 6.971902 3.655121 1.455773 3.611296 0.000000 7.113398 9.522299 9.049398 4.786800 2.569743 3.661474 6.182586 5.551914 8.622947 3.821181 3.169135 4.636769 6.101685 6.028246 7.197540 1.412535 3.649193 2.493091 5.012006 0.000000 9.650355 9.230770 8.095499 7.019671 3.613624 2.549539 5.585672 6.070109 8.084589 5.701340 4.969989 7.247587 8.152713 8.717394 9.469887 2.474931 3.588783 1.415950 4.961340 2.902620 0.000000 8.326650 10.546316 9.832118 6.131062 3.767749 4.191330 7.046269 6.742472 9.554342 5.153035 4.557233 5.862871 7.402306 7.226884 8.503899 2.402477 4.581816 2.810051 6.022481 1.408996 2.473129 0.000000 9.098693 2.323894 2.359865 6.511057 4.734810 4.387682 1.407393 2.272951 1.432409 5.563209 5.106471 7.856644 6.826904 8.853335 7.962589 5.882131 3.649569 5.685812 2.232536 7.243394 6.937133 8.231055 0.000000 9.502632 10.419691 9.415426 7.113012 4.170647 3.766327 6.798381 6.960932 9.321491 5.949140 5.292240 7.047884 8.319662 8.472088 9.539084 2.796718 4.560611 2.416268 6.003908 2.479334 1.406858 1.429562 8.102019 0.000000 10.428404 4.423611 2.835636 7.581057 4.548771 2.997297 1.484158 3.728526 3.136880 6.311870 5.577360 8.679982 8.220825 9.925545 9.528139 5.164300 3.148534 4.373611 2.584819 6.560215 5.287617 7.166629 2.587757 6.630339 0.000000 7.801649 2.858184 3.686416 5.347191 4.326858 4.679299 2.267123 1.373187 2.539134 4.595210 4.304967 6.751722 5.565305 7.635045 6.620005 5.642552 3.603291 5.790718 2.200638 6.893468 7.154258 8.043623 1.406137 8.156919 3.713117 0.000000 4.644647 8.173314 8.397927 2.164234 2.685691 4.505897 5.671751 4.129535 7.610809 1.117513 2.196342 2.628336 3.034966 4.123220 4.387676 3.115072 3.696270 4.218460 4.339745 3.333578 5.240682 4.530908 6.218555 5.347965 6.629222 5.397901 0.000000 4.794277 6.553812 7.078552 2.112291 2.816291 4.474249 4.586662 2.694269 6.145226 1.103998 2.155342 3.384506 2.528579 4.576737 3.991196 3.873970 3.335520 4.733084 3.337857 4.584482 6.004180 5.860668 4.806305 6.463295 5.799592 3.807537 1.794394 0.000000 5.476496 6.377327 6.756194 2.773603 2.114721 4.088401 4.170131 2.369492 5.877377 2.162689 1.098369 3.769022 3.861977 4.763527 4.830637 3.378510 2.809824 4.343871 2.874740 4.147254 5.688546 5.510486 4.499660 6.152652 5.344070 3.585803 3.083598 2.403518 0.000000 5.172224 8.096514 8.248831 2.687481 2.093570 4.342464 5.477502 3.985699 7.490549 2.197858 1.104665 2.940582 4.139476 4.101559 5.014161 2.664015 3.408405 4.001300 4.124067 2.830741 5.102309 4.216819 6.080219 5.164821 6.403905 5.294924 2.627700 3.078977 1.790042 0.000000 2.771135 10.109477 10.649306 2.158710 4.818239 6.884907 7.985563 6.125739 9.732520 2.811895 3.823254 1.119519 2.751280 2.179360 3.312423 5.071935 6.040271 6.385495 6.615830 4.674357 7.226537 5.756336 8.358334 6.936177 9.042363 7.311379 2.528392 3.647845 4.527282 3.617603 0.000000 3.427580 9.746567 10.183436 2.129410 4.055381 6.292856 7.454633 5.651367 9.304020 2.689411 2.923971 1.107014 3.403040 2.168328 3.857978 4.325922 5.409263 5.752474 6.061241 3.884953 6.641681 5.093034 7.901099 6.344091 8.475389 6.900320 2.779482 3.751008 3.562929 2.287883 1.799299 0.000000 3.432006 7.144767 8.286531 2.119063 4.931691 6.708857 6.246807 4.059694 7.142991 2.683907 3.836906 3.394980 1.105764 3.859048 2.172341 6.007590 5.486076 6.986919 5.162088 6.497572 8.251061 7.821591 6.004689 8.598867 7.627095 4.706590 3.412657 2.285598 3.715348 4.453140 3.763030 4.229031 0.000000 2.768112 8.688995 9.603566 2.165593 5.311965 7.138667 7.339674 5.312591 8.555189 2.826436 4.304911 2.756851 1.118592 3.314607 2.174802 6.046691 6.099802 7.116420 6.147621 6.216154 8.195466 7.410903 7.343535 8.306168 8.583806 6.167233 2.982936 2.827505 4.616336 4.706789 2.592730 3.775225 1.801714 0.000000 2.123037 10.073075 10.995689 2.752856 5.867967 8.164939 8.582832 6.453988 9.931713 4.089548 4.439990 2.177094 3.286659 1.111435 2.680666 6.498350 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6.084255 7.865675 7.344575 8.854564 3.401685 5.627845 3.905173 7.053277 2.166341 3.452033 1.095454 9.274338 2.182672 8.259833 9.020926 5.107704 6.598655 6.276533 4.795067 5.895795 5.267641 8.406640 7.825679 7.683505 7.340572 9.785772 9.168791 2.506571 4.364136 0.000000 10.428680 11.379795 10.256632 8.133526 5.264626 4.695422 7.738767 8.025898 10.247027 6.996645 6.376523 7.980775 9.328443 9.382103 10.534299 3.891431 5.597668 3.414855 7.025601 3.456350 2.168557 2.181839 9.074111 1.095102 7.438025 9.196625 6.337662 7.516340 7.242152 6.204326 7.802117 7.258919 9.640021 9.261899 9.683655 9.543968 11.419551 10.827557 4.357905 2.525852 2.492097 0.000000 11.081249 4.417310 2.637197 8.255932 5.211331 3.747380 2.125437 4.303460 3.158685 7.062940 6.174193 9.349529 8.943228 10.528220 10.169636 5.828319 3.880196 5.051501 3.274241 7.193410 5.903584 7.781264 2.916286 7.228840 1.100998 4.126641 7.465589 6.599943 5.818354 6.919766 9.801994 9.084938 8.331922 9.399448 10.321666 11.404544 10.837233 9.942307 7.916086 5.724442 8.860189 8.002656 0.000000 10.995489 4.367744 2.576487 8.187134 5.325161 3.673054 2.123889 4.318959 3.110420 6.894090 6.352518 9.331424 8.686484 10.598425 10.039663 5.902878 3.914474 5.032684 3.297188 7.292887 5.842664 7.839638 2.895788 7.218412 1.100541 4.123550 7.144468 6.265629 6.159821 7.246407 9.611408 9.213120 8.033334 8.956011 10.561582 11.482905 10.593987 9.982216 8.055968 5.589095 8.933985 7.969307 1.782207 0.000000 10.300982 5.454325 3.931911 7.407642 4.030171 2.115115 2.094022 4.000093 4.186020 6.057632 5.256941 8.367486 8.181017 9.693709 9.531438 4.388577 2.670604 3.423853 2.664412 5.743894 4.227187 6.218391 3.433893 5.589605 1.099390 4.331640 6.230134 5.692176 5.217899 5.992019 8.666066 8.070867 7.718716 8.484270 9.644982 10.488399 10.234916 9.473765 6.571929 4.059045 7.310031 6.363265 1.819929 1.806854 0.000000 7.628403 2.753038 4.213955 5.467540 5.147288 5.727026 3.323083 2.165775 2.936873 4.977223 4.864811 6.920906 5.456430 7.621754 6.337249 6.511082 4.591102 6.783248 3.242542 7.686627 8.165569 8.903312 2.237280 9.112718 4.731750 1.086033 5.870031 4.149278 4.052521 5.815583 7.524757 7.190973 4.491721 6.120173 7.357904 8.701898 6.715819 5.975466 7.798121 8.589667 9.839891 10.168685 5.069533 5.062353 5.404375 0.000000 C17H20N6O3 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 0 336.2202999999998 AuxInfo=1/0/N:25,24,22,21,20,10,11,12,13,14,15,26,18,16,23,19,17,8,6,7,4,5,9,2,3,1/E:(8,9)(10,11)(24,25)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,24.1,25.1/rA:46OO1O1NNN2NN2NCCCCCCC3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s2s3;s4;s5s10;s4;s4;s1s12;s1s13;s5;s5s6;s6s16;s7s8s17;s16;s18;s20;s7s9;s21s22;s7;s8s23;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s20;s21;s22;s24;s25;s25;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2110003 0.1291602 0.0816267 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 99396 LenC2= 15745 LenP2D= 48504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 6.56D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 283 283 284 284 284 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1211.83771691873 -1211.73215768641 0.105559232311 -1209.13133198226 2.600825704159 -1211.62800528936 -2.496673307105 -1211.64610816179 -0.018102872428 -1212.29840025103 -0.652292089247 -1212.29487018511 0.003530065926 -1212.24218272525 0.052687459854 -1212.24198588484 0.000196840419 -1211.49067527404 0.751310610799 -1211.99829055373 -0.507615279693 -1212.31260301616 -0.314312462427 -1212.32786220481 -0.015259188649 -1212.33508861229 -0.007226407482 -1212.33795238755 -0.002863775262 -1212.33826469274 -0.000312305187 -1212.33862611695 -0.000361424210 -1212.33872426206 -0.000098145108 -1212.33874892192 -0.000024659861 -1212.33875441891 -0.000005496996 -1212.33875522976 -0.000000810845 -1212.33875527037 -0.000000040612 -1212.33875527941 -0.000000009045 -1212.33875527990 -0.000000000481 -1212.33875528006 -0.000000000160 -1212.33875528003 0.000000000025 -1212.33875528 26 1.206821064010e+03 -7.357226158373e+03 2.672551282511e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 939524096 MDV= 939338299 LenX= 939338299 LenY= 939247858 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523332 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 1.24D+03 2.16D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 6.56D+02 7.60D+00. 138 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 2.24D+00 1.15D-01. 138 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 1.62D-03 3.96D-03. 104 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 3.55D-07 5.07D-05. 17 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 4.22D-11 1.58D-06. 2 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 1.24D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 675 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.240 73.294 363.166 -12.145 7.773 126.678 698.288 160.254 757.031 -37.721 30.121 215.905 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7620.400S 2017-07-30T16:37:26.000+02:00 -18.80102 -18.79977 -18.76347 -14.22022 -14.10630 -14.08001 -14.02973 -14.01392 -14.00476 -10.01192 -10.00918 -10.00173 -9.96425 -9.96243 -9.95058 -9.94805 -9.94578 -9.94346 -9.93969 -9.93383 -9.93291 -9.93015 -9.92915 -9.92536 -9.92251 -9.92063 -1.11139 -0.98437 -0.95928 -0.95359 -0.93706 -0.85692 -0.85207 -0.83776 -0.79097 -0.77121 -0.71477 -0.70864 -0.70564 -0.68963 -0.67722 -0.66040 -0.63962 -0.60457 -0.59414 -0.58084 -0.57669 -0.55634 -0.53903 -0.52773 -0.51137 -0.49925 -0.48464 -0.48252 -0.47658 -0.47288 -0.45715 -0.44679 -0.44098 -0.43787 -0.42989 -0.42683 -0.42298 -0.41981 -0.41764 -0.41412 -0.40687 -0.39608 -0.39430 -0.38016 -0.37756 -0.37479 -0.36201 -0.35936 -0.35233 -0.34192 -0.33209 -0.33046 -0.32211 -0.32086 -0.30861 -0.28437 -0.27974 -0.26874 -0.26783 -0.26378 -0.26187 -0.25321 -0.24307 -0.23881 -0.22126 -0.21635 -0.20826 -0.17901 -0.14164 -0.09105 -0.04247 -0.03294 -0.00971 0.02459 0.03908 0.04910 0.05967 0.06136 0.06823 0.08066 0.08134 0.08721 0.09413 0.09573 0.09873 0.10278 0.11479 0.11833 0.11916 0.12300 0.12511 0.12689 0.13056 0.13478 0.14003 0.14580 0.14974 0.15042 0.15567 0.15989 0.16507 0.16733 0.17350 0.17967 0.18396 0.19042 0.19460 0.20104 0.20216 0.20472 0.20573 0.20903 0.21191 0.22148 0.22538 0.23544 0.23910 0.24478 0.25096 0.25819 0.26234 0.26592 0.27582 0.27889 0.28490 0.29451 0.29550 0.29961 0.30464 0.30691 0.31396 0.31765 0.32172 0.32805 0.33070 0.33239 0.33487 0.34744 0.34894 0.35357 0.36183 0.36523 0.36688 0.36871 0.37473 0.37898 0.38094 0.38265 0.39734 0.40232 0.40798 0.41426 0.41573 0.41871 0.42839 0.43288 0.43799 0.44604 0.45232 0.45855 0.47396 0.47916 0.48667 0.49249 0.51193 0.51483 0.52837 0.53906 0.54887 0.55367 0.55945 0.57917 0.59319 0.59973 0.60217 0.60742 0.61444 0.61997 0.63109 0.63820 0.64842 0.68125 0.68681 0.68951 0.69784 0.72192 0.73717 0.74798 0.75687 0.75937 0.77907 0.80619 0.81806 0.82181 0.83738 0.85291 0.86194 0.86859 0.88762 0.89249 0.89798 0.90300 0.91063 0.92032 0.92609 0.94110 0.94947 0.95564 0.96956 0.97908 0.98518 1.00058 1.00683 1.02281 1.04543 1.05830 1.06671 1.08669 1.09228 1.10369 1.11353 1.12376 1.12934 1.13588 1.14200 1.14630 1.15291 1.17241 1.18451 1.19658 1.22839 1.23083 1.25842 1.27712 1.29985 1.31428 1.34479 1.39111 1.41626 1.44836 1.48266 1.49661 1.50421 1.54949 1.56695 1.59886 1.70192 1.73839 22.28734 22.37531 22.42484 22.45607 22.51731 22.53609 22.54408 22.55355 22.56222 22.58715 22.60016 22.63147 22.63658 22.64319 22.65588 22.67014 22.75985 31.33015 31.44374 31.50469 31.52267 31.54234 31.57971 41.45042 41.51793 41.54887 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O N N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.246000 -0.209176 -0.218286 -0.094147 -0.203074 -0.117288 -0.180945 -0.103179 0.042515 -0.363935 -0.424080 -0.334421 -0.350305 -0.317290 -0.313641 0.289104 0.160798 0.024420 0.143620 -0.359361 -0.335396 -0.224490 0.307038 -0.226121 -0.641322 -0.363095 0.204366 0.255284 0.278604 0.225400 0.199547 0.194049 0.219572 0.193900 0.193517 0.215169 0.216353 0.194224 0.239476 0.253170 0.228570 0.231835 0.251857 0.257144 0.312125 0.293896 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N N N N N C C C C C C C C C C C C C C C C C -0.246000 -0.209176 -0.218286 -0.094147 -0.203074 -0.117288 -0.180945 -0.103179 0.042515 0.095714 0.079924 0.059175 0.063167 0.091396 0.096936 0.289104 0.160798 0.024420 0.143620 -0.119885 -0.082226 0.004079 0.307038 0.005714 0.179803 -0.069199 0.00000 1.44448973e+00 1.58362213e+00 -1.79476085e-01 3.43240217e+02 7.32939508e+01 3.63165927e+02 -1.21447061e+01 7.77295247e+00 1.26677880e+02 -16.3334 -5.3501 -0.0009 -0.0007 -0.0007 3.0591 8.6707 16.4946 23.2078 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.0550 16.3268 23.1346 43.2940 52.3021 59.8275 73.8756 82.7008 96.7008 122.8416 164.2709 181.6740 205.0295 225.4985 233.9817 240.3079 241.5297 251.6418 291.2813 302.4264 325.2432 332.0763 357.6979 373.2433 385.0451 398.5038 441.4584 449.4761 458.2449 468.0001 526.2193 567.3401 577.0185 589.3930 592.2780 608.8686 627.6775 666.9646 677.7915 687.7578 731.9522 733.2780 751.7008 754.4734 760.3426 766.8171 789.9145 810.1282 816.6589 840.5050 854.6770 877.7807 886.3556 896.7075 915.4167 940.7763 980.5190 998.4063 1005.9334 1026.5941 1039.1594 1049.0457 1051.8914 1075.0496 1088.9394 1100.2084 1109.0697 1112.3074 1131.9665 1137.1896 1141.4464 1156.8955 1166.8076 1178.2568 1188.8579 1207.2193 1212.7659 1236.6839 1254.6402 1270.5433 1277.1115 1292.5797 1295.5226 1299.7575 1312.7063 1317.9406 1323.1416 1331.7484 1336.8383 1343.1269 1347.5066 1359.7921 1364.6211 1370.3230 1386.7541 1390.5098 1410.1264 1441.2085 1441.6678 1446.4256 1449.8555 1457.7447 1459.3789 1463.2725 1472.1584 1477.1554 1479.6292 1480.1323 1494.3829 1552.1302 1594.7569 1621.4943 2864.9951 2872.7423 2887.9176 2955.6001 2960.8564 3009.9387 3018.8422 3026.9352 3036.4555 3056.0598 3081.4795 3085.4326 3120.9197 3123.5276 3124.1920 3134.3941 3146.7065 3160.5727 3174.4552 3255.0898 3.7475 4.8584 4.7661 7.5400 5.6376 5.6530 4.2362 5.6090 4.4267 6.0706 5.5683 1.0654 3.1944 5.6966 1.8308 4.6899 5.6501 6.2135 2.9714 3.1042 4.2947 2.9409 3.8981 4.3646 3.0233 2.5858 3.9654 8.7882 4.6061 2.8410 5.4183 4.9008 3.4422 4.0604 4.7587 3.3594 4.0995 8.0719 6.1012 7.5611 6.3542 6.1612 12.2453 1.4541 1.7156 3.4376 3.4444 4.0620 2.8248 1.6040 1.4849 1.4079 5.1968 2.6124 4.2308 1.3731 1.3111 2.7726 2.0559 2.2183 3.6330 2.5475 1.8975 3.3759 3.4740 2.2568 3.1456 2.2002 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