Gaussian 09 GINC-KIMIK2029 CBGUSER 000236053 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 284.2450999999998 0 1 AuxInfo=1/0/N:21,18,19,14,15,16,17,20,12,13,11,8,9,10,5,6,7,3,4,2,1/E:(2,3)(4,5,6,7)(9,10)(12,13)(15,16)(18,19)/CRV:9.3,10.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:49SOO1O1C3C3C3CCC3CC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1s5s6;s5;s6;;s10;s5s10;s6s10;s8;s8;s9;s9;s11;s11;s2;s20;s8;s9;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15688.inp" -scrdir="/scratch/" chk=000236053.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000236053 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 32 16 16 16 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 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 2 3 4 7 20 7 8 12 7 9 13 14 15 22 16 17 23 11 12 13 18 19 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 21 45 46 47 48 49 1.6934 1.4498 1.4464 1.7095 1.4472 1.4192 1.5252 1.3996 1.413 1.5232 1.4037 1.5349 1.5332 1.1275 1.5343 1.5342 1.1301 1.5186 1.3986 1.3972 1.533 1.533 1.1219 1.0904 1.0903 1.0951 1.0967 1.0966 1.103 1.0951 1.0941 1.0963 1.0968 1.0951 1.0949 1.0968 1.0965 1.0965 1.0957 1.0959 1.096 1.0957 1.0964 1.5183 1.1079 1.1064 1.0986 1.0955 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A88 A89 A90 A91 2 2 2 3 3 4 1 7 7 8 7 7 9 1 1 5 5 5 5 14 14 15 6 6 6 16 16 17 11 11 12 10 10 10 18 18 19 5 5 10 6 6 10 8 8 8 27 27 28 8 8 8 30 30 31 9 9 9 33 33 34 9 9 9 36 36 37 11 11 11 39 39 40 11 11 11 42 42 43 2 2 2 21 21 45 20 20 20 47 47 48 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 3 4 7 4 7 7 20 8 12 12 9 13 13 5 6 6 14 15 22 15 22 22 16 17 23 17 23 23 12 13 13 18 19 24 19 24 24 10 25 25 10 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 21 45 46 45 46 46 47 48 49 48 49 49 104.1829 105.9156 99.9583 116.6766 115.4079 112.314 116.3611 123.2838 119.8646 116.8415 124.4133 119.6209 115.9461 118.4949 122.4361 119.0647 111.637 108.6612 111.3463 111.507 105.4794 108.1524 111.0993 108.8922 112.034 111.6349 105.8857 107.2326 121.3479 119.8597 118.792 110.2798 110.2565 108.9671 111.6139 107.8032 107.8213 121.1833 119.5527 119.2639 121.4289 119.0667 119.5041 112.539 110.4195 111.1346 107.2894 107.9753 107.2568 110.5922 110.9641 112.2531 107.2231 107.8193 107.7867 111.1557 110.4499 112.5842 107.3369 107.7964 107.2891 112.3443 110.602 111.3111 107.5309 107.7264 107.0938 111.2781 111.0839 111.9881 107.6521 107.2889 107.3255 111.9838 111.0932 111.2899 107.3296 107.2751 107.6438 105.0968 108.4125 108.0872 112.2748 112.3223 110.3586 110.8911 111.3516 111.2833 108.1589 106.7703 108.2061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 7 2 2 3 3 4 4 1 1 1 8 8 12 12 7 7 7 12 12 12 7 7 8 8 9 9 13 13 7 7 7 13 13 13 7 7 9 9 5 5 5 15 15 15 22 22 22 5 5 5 14 14 14 22 22 22 6 6 6 17 17 17 23 23 23 6 6 6 16 16 16 23 23 23 12 12 12 13 13 13 11 11 13 13 11 11 12 12 10 10 10 19 19 19 24 24 24 10 10 10 18 18 18 24 24 24 2 2 2 45 45 45 46 46 46 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 20 20 20 2 2 2 7 7 7 7 7 7 20 20 20 7 7 7 7 8 8 8 8 8 8 12 12 12 12 7 7 7 7 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 11 11 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 20 20 20 5 6 5 6 5 6 21 45 46 1 6 1 6 14 15 22 14 15 22 10 25 10 25 1 5 1 5 16 17 23 16 17 23 10 26 10 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 18 19 24 18 19 24 5 25 5 25 6 26 6 26 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 47 48 49 47 48 49 47 48 49 51.5401 -72.0736 171.1236 63.3585 -115.87 174.3853 -4.8432 -48.5429 132.2286 -176.1448 -55.9074 63.7262 1.8761 -178.8689 -176.9344 2.3206 138.4229 -98.1923 20.8229 -42.7332 80.6516 -160.3332 -1.9472 178.1542 179.1672 -0.7313 -3.3739 177.4018 178.3076 -0.9166 130.9762 -105.6751 12.7686 -50.6494 72.6993 -168.857 -0.9124 179.2881 -179.3697 0.8307 67.8094 -172.3326 -53.4324 -53.9463 65.9118 -175.1881 -171.1137 -51.2556 67.6445 61.9578 -179.1817 -58.5028 -174.5796 -55.7191 64.9598 -59.0432 59.8173 -179.5038 -53.7576 -172.7909 67.3002 -175.5201 65.4466 -54.4623 68.1055 -50.9278 -170.8367 -61.5985 178.2402 59.3119 61.4299 -58.7315 -177.6598 176.9818 56.8204 -62.1079 -61.6142 62.0929 -179.7565 118.6206 -117.6723 0.4784 -179.641 0.2579 0.1266 -179.9745 -178.911 0.8877 1.3179 -178.8834 -55.8346 -175.7629 64.245 -178.7514 61.3202 -58.6719 63.0202 -56.9081 -176.9002 -63.9973 176.0019 56.0699 58.9329 -61.0679 179.0001 177.1504 57.1495 -62.7825 55.8125 176.3017 -62.8813 -61.8347 58.6544 179.4715 173.0945 -66.4163 54.4008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 267 294 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 49 49 49 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= 17391 NPrTT= 85602 LenC2= 15646 LenP2D= 47962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.79D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00144 0.00253 0.00310 0.00318 0.00328 0.00332 0.00350 0.00407 0.00481 0.00554 0.00845 0.01067 0.01454 0.01500 0.01730 0.01944 0.02094 0.02118 0.02144 0.02206 0.02890 0.03839 0.04038 0.04329 0.04864 0.04898 0.05046 0.05238 0.05324 0.05406 0.05433 0.05459 0.05466 0.05555 0.05556 0.05599 0.05631 0.05644 0.05654 0.05659 0.05669 0.05678 0.05691 0.05765 0.05808 0.05986 0.09843 0.10802 0.11884 0.13348 0.14405 0.14688 0.15677 0.15811 0.15889 0.15957 0.15995 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16004 0.16007 0.16014 0.16022 0.16025 0.16032 0.16092 0.16114 0.16137 0.16179 0.16321 0.16766 0.16952 0.17751 0.18120 0.18254 0.18663 0.19046 0.20994 0.21618 0.22231 0.23078 0.23755 0.24910 0.25170 0.25296 0.26274 0.28620 0.28931 0.29071 0.29133 0.29178 0.29261 0.29991 0.30313 0.30531 0.30659 0.30929 0.31175 0.31467 0.32801 0.32831 0.32978 0.33495 0.33698 0.33844 0.33954 0.34019 0.34038 0.34052 0.34077 0.34083 0.34092 0.34104 0.34109 0.34128 0.34137 0.34162 0.34167 0.34189 0.34228 0.34283 0.34361 0.34579 0.34760 0.35211 0.36435 0.37703 0.40548 0.43786 0.44888 0.45767 0.46089 0.54446 0.63318 0.84454 0.97067 RFO step: Lambda=-2.10966098D-08. 1 2 3 0.00194924 0.00000399 0.00000000 0.00000135 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A88 A89 A90 A91 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 3.56387 3.07014 3.06794 3.62545 2.81024 2.68834 2.90552 2.67734 2.68950 2.90343 2.68155 2.93271 2.93115 2.07862 2.92427 2.94146 2.08399 2.89154 2.66713 2.66662 2.93398 2.93341 2.09477 2.07038 2.06893 2.09019 2.08918 2.08606 2.08678 2.08935 2.08953 2.08845 2.08817 2.09020 2.09081 2.08848 2.08595 2.08767 2.08927 2.08985 2.08975 2.08928 2.08760 2.89470 2.09137 2.09198 2.08449 2.08997 2.08515 1.85054 1.91353 1.67994 2.02318 2.02671 1.93294 1.95490 2.20587 2.02290 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-0.00067 -0.00089 -0.00085 -0.00079 -0.00031 -0.00031 -0.00019 -0.00019 0.00020 0.00024 0.00008 0.00012 -0.00006 -0.00006 -0.00010 -0.00013 -0.00014 -0.00018 -0.00017 -0.00018 -0.00022 -0.00027 -0.00024 -0.00022 -0.00035 -0.00032 -0.00030 -0.00031 -0.00028 -0.00026 0.00060 0.00067 0.00059 0.00061 0.00068 0.00060 0.00058 0.00065 0.00057 3.56427 3.07027 3.06805 3.62497 2.81028 2.68837 2.90552 2.67737 2.68955 2.90345 2.68153 2.93259 2.93121 2.07864 2.92428 2.94146 2.08399 2.89160 2.66712 2.66663 2.93399 2.93334 2.09477 2.07038 2.06893 2.09020 2.08920 2.08607 2.08678 2.08935 2.08952 2.08846 2.08816 2.09020 2.09081 2.08848 2.08597 2.08768 2.08927 2.08985 2.08975 2.08929 2.08760 2.89468 2.09136 2.09197 2.08448 2.08998 2.08516 1.85039 1.91352 1.68016 2.02330 2.02667 1.93281 1.95493 2.20586 2.02292 2.05440 2.19133 2.01267 2.07757 2.01229 2.09296 2.17776 1.92859 1.93788 1.91733 1.95287 1.86334 1.86097 1.98239 1.90994 1.89866 1.92554 1.87719 1.86611 2.11551 2.10345 2.06423 1.94406 1.94707 1.87803 1.93503 1.87779 1.87834 2.14002 2.05733 2.08583 2.14874 2.06288 2.07156 1.95324 1.91659 1.93095 1.88275 1.89327 1.88510 1.93100 1.91248 1.95986 1.88915 1.89170 1.87758 1.95172 1.90234 1.96311 1.88444 1.89173 1.86707 1.93432 1.91732 1.94892 1.89099 1.89242 1.87803 1.94276 1.92712 1.93891 1.89006 1.88199 1.88089 1.93958 1.92674 1.94295 1.87996 1.88217 1.89029 1.83527 1.90970 1.91491 1.94659 1.94566 1.91025 1.93364 1.91057 1.93509 1.89500 1.89558 1.89304 0.90462 -1.29157 2.99017 1.10843 -2.05211 3.05075 -0.10979 -0.87725 2.24539 -3.02392 -0.93112 1.16485 -0.02672 3.13487 3.11269 -0.00891 1.98941 -2.11619 -0.06204 -1.14995 1.02762 3.08178 0.00344 3.14104 -3.14014 -0.00255 -0.03267 3.08807 -3.11232 0.00841 2.64628 -1.47667 0.55638 -0.55935 1.60088 -2.64925 -0.00247 3.13911 -3.08643 0.05515 1.05974 -3.13302 -1.05380 -1.10926 0.98115 3.06038 -3.13906 -1.04865 1.03058 1.02489 3.10656 -1.09121 -3.09448 -1.01281 1.07260 -1.06324 1.01842 3.10384 -0.90018 -2.98232 1.23328 -3.05190 1.14914 -0.91844 1.20188 -0.88026 -2.94784 -1.07005 3.12403 1.04181 1.12326 -0.96585 -3.04807 -3.12361 1.07046 -1.01176 -1.10694 1.06561 3.12211 2.03238 -2.07826 -0.02175 3.14118 0.00365 0.00181 -3.13572 3.14147 -0.00011 -0.00233 3.13928 -0.99148 -3.09130 1.10608 3.11240 1.01258 -1.07323 1.06280 -1.03702 -3.12283 -1.10944 3.08892 0.98893 1.06816 -1.01666 -3.11665 3.11742 1.03261 -1.06739 1.06178 -3.13208 -1.04428 -1.00638 1.08294 -3.11245 3.13569 -1.05818 1.02963 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.007375 0.001949 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.301998e-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 1 1 2 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 2 3 4 7 20 7 8 12 7 9 13 14 15 22 16 17 23 11 12 13 18 19 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 21 45 46 47 48 49 1.8859 1.6246 1.6235 1.9185 1.4871 1.4226 1.5375 1.4168 1.4232 1.5364 1.419 1.5519 1.5511 1.1 1.5475 1.5566 1.1028 1.5301 1.4114 1.4111 1.5526 1.5523 1.1085 1.0956 1.0948 1.1061 1.1055 1.1039 1.1043 1.1056 1.1057 1.1052 1.105 1.1061 1.1064 1.1052 1.1038 1.1047 1.1056 1.1059 1.1058 1.1056 1.1047 1.5318 1.1067 1.107 1.1031 1.106 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A88 A89 A90 A91 2 2 2 3 3 4 1 7 7 8 7 7 9 1 1 5 5 5 5 14 14 15 6 6 6 16 16 17 11 11 12 10 10 10 18 18 19 5 5 10 6 6 10 8 8 8 27 27 28 8 8 8 30 30 31 9 9 9 33 33 34 9 9 9 36 36 37 11 11 11 39 39 40 11 11 11 42 42 43 2 2 2 21 21 45 20 20 20 47 47 48 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 3 4 7 4 7 7 20 8 12 12 9 13 13 5 6 6 14 15 22 15 22 22 16 17 23 17 23 23 12 13 13 18 19 24 19 24 24 10 25 25 10 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 21 45 46 45 46 46 47 48 49 48 49 49 106.0279 109.6374 96.2537 115.9197 116.1221 110.7492 112.0076 126.387 115.9035 117.7095 125.5555 115.3164 119.0355 115.3022 119.9093 124.779 110.5109 111.0246 109.8523 111.8825 106.7506 106.6447 113.5804 109.436 108.7829 110.3212 107.5566 106.9227 121.2093 120.5193 118.2713 111.3956 111.5524 107.6042 110.8659 107.5892 107.6206 122.6144 117.8749 119.5103 123.1134 118.1945 118.6921 111.9088 109.8051 110.6404 107.8734 108.4786 108.0128 110.6384 109.5843 112.2815 108.242 108.3856 107.5794 111.8273 108.9954 112.4757 107.9704 108.3887 106.9748 110.8265 109.8548 111.6658 108.3464 108.4298 107.6017 111.3122 110.4133 111.0928 108.293 107.8312 107.7662 111.1262 110.3939 111.3226 107.717 107.8403 108.3071 105.1544 109.4189 109.7161 111.5278 111.4791 109.4491 110.7858 109.4684 110.8739 108.5738 108.6094 108.4659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 7 2 2 3 3 4 4 1 1 1 8 8 12 12 7 7 7 12 12 12 7 7 8 8 9 9 13 13 7 7 7 13 13 13 7 7 9 9 5 5 5 15 15 15 22 22 22 5 5 5 14 14 14 22 22 22 6 6 6 17 17 17 23 23 23 6 6 6 16 16 16 23 23 23 12 12 12 13 13 13 11 11 13 13 11 11 12 12 10 10 10 19 19 19 24 24 24 10 10 10 18 18 18 24 24 24 2 2 2 45 45 45 46 46 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 20 20 20 20 20 20 20 20 2 2 2 7 7 7 7 7 7 20 20 20 7 7 7 7 8 8 8 8 8 8 12 12 12 12 7 7 7 7 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 11 11 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 20 20 20 5 6 5 6 5 6 21 45 46 1 6 1 6 14 15 22 14 15 22 10 25 10 25 1 5 1 5 16 17 23 16 17 23 10 26 10 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 18 19 24 18 19 24 5 25 5 25 6 26 6 26 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 47 48 49 47 48 49 47 48 52.0343 -73.7955 171.5272 63.547 -117.5221 174.8373 -6.2318 -50.2215 128.7094 -173.362 -53.4557 66.6353 -1.5496 179.5787 178.3435 -0.5283 114.0948 -121.148 -3.4361 -65.7966 58.9606 176.6725 0.1967 179.9675 -179.9005 -0.1297 -1.8692 176.9541 -178.3179 0.5054 151.6 -84.6315 31.8584 -32.0719 91.6966 -151.8135 -0.153 179.8486 -176.8488 3.1528 60.7762 -179.4594 -60.3246 -63.4907 56.2737 175.4085 -179.8014 -60.037 59.0978 58.7451 178.0223 -62.4911 -177.2755 -57.9983 61.4883 -60.9006 58.3766 177.8632 -51.5747 -170.8739 70.665 -174.8602 65.8407 -52.6204 68.8615 -50.4377 -168.8988 -61.3014 179.0018 59.7006 64.3632 -55.3336 -174.6347 -178.9634 61.3398 -57.9613 -63.3791 61.0964 178.9221 116.4977 -119.0268 -1.2011 179.9942 0.227 0.1147 -179.6525 179.9818 -0.0198 -0.1378 179.8606 -56.8043 -177.1146 63.3796 178.335 58.0246 -61.4811 60.9036 -59.4067 -178.9125 -63.5509 176.9961 56.6742 61.2211 -58.232 -178.5539 178.6332 59.1802 -61.1417 60.8009 -179.4935 -59.8666 -57.6966 62.009 -178.3641 179.6283 -60.6661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.2450999999998 AuxInfo=1/0/N:21,18,19,14,15,16,17,20,12,13,11,8,9,10,5,6,7,3,4,2,1/E:(2,3)(4,5,6,7)(9,10)(12,13)(15,16)(18,19)/CRV:9.3,10.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:49SOO1O1C3C3C3CCC3CC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1s5s6;s5;s6;;s10;s5s10;s6s10;s8;s8;s9;s9;s11;s11;s2;s20;s8;s9;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.693434 0.000000 1.449797 2.484500 0.000000 1.446405 2.510608 2.465139 0.000000 2.692794 3.106600 3.946287 3.123230 0.000000 2.740436 3.682206 3.093407 3.802247 2.441112 0.000000 1.709459 2.605992 2.674116 2.625246 1.419179 1.413013 0.000000 3.080476 3.095449 4.519696 2.955841 1.525204 3.867685 2.591535 0.000000 3.197156 4.263756 2.811142 4.345527 3.874706 1.523206 2.597990 5.187574 0.000000 4.539168 5.070233 5.347564 5.260863 2.437636 2.442945 2.830953 3.801286 3.794201 0.000000 6.057493 6.515368 6.829540 6.745267 3.835196 3.827264 4.349385 5.031857 4.998617 1.518583 0.000000 3.995826 4.352039 5.108839 4.480471 1.399591 2.803065 2.439479 2.492550 4.322442 1.398615 2.544028 0.000000 4.028992 4.784789 4.495200 4.966607 2.796375 1.403691 2.434670 4.319356 2.482229 1.397230 2.524113 2.406402 0.000000 4.402176 4.605810 5.831542 3.969046 2.531545 4.876744 3.769962 1.534938 6.263801 4.237078 5.172163 2.897087 5.044581 0.000000 3.779076 3.039470 5.116757 3.913194 2.484664 4.633703 3.437831 1.533234 5.917717 4.438007 5.534181 3.176607 5.024643 2.536226 0.000000 4.399305 5.072784 3.892813 5.696619 4.853369 2.521319 3.722513 6.229486 1.534349 4.259461 5.182588 5.048696 2.930103 7.357956 6.699703 0.000000 4.074333 5.453559 3.661334 4.873670 4.661621 2.487434 3.510625 5.951779 1.534220 4.360470 5.394781 4.996565 3.090158 6.777918 6.943634 2.538479 0.000000 6.726184 6.811601 7.565235 7.478059 4.395958 4.744141 5.087124 5.372297 5.955624 2.503982 1.532990 3.094517 3.569807 5.541809 5.460214 5.933297 6.616604 0.000000 6.761927 7.381890 7.648468 7.171512 4.393985 4.750355 5.099750 5.364260 5.948054 2.503627 1.532991 3.098140 3.562347 5.069384 6.080890 6.367673 6.046180 2.536022 0.000000 2.671769 1.447167 2.938142 3.158042 4.523367 4.960155 3.969371 4.293713 5.258410 6.507940 7.950104 5.790360 6.144460 5.730713 4.065861 5.986517 6.414339 8.199989 8.828141 0.000000 3.952390 2.354597 4.297737 4.488730 5.210310 5.859227 4.907599 4.857941 6.273683 7.074478 8.399323 6.313954 6.868094 6.268019 4.131125 6.753386 7.578250 8.373506 9.369517 1.518314 0.000000 2.596249 2.753225 4.024336 2.055128 2.202113 4.139382 2.747625 1.127461 5.242803 4.615530 5.950541 3.424080 4.879810 2.133298 2.167738 6.427240 5.936392 6.411624 6.261209 3.731788 4.520036 0.000000 2.696216 3.746449 1.880613 3.878867 4.167641 2.211038 2.759238 5.258514 1.130052 4.640986 5.957583 4.912839 3.441691 6.469638 5.919910 2.140197 2.158263 6.822504 6.897934 4.503411 5.620786 5.102219 0.000000 6.508363 7.062044 7.074026 7.313345 4.599157 3.986374 4.822732 5.928876 4.872885 2.161526 1.121886 3.450123 2.583294 6.176662 6.453688 4.820682 5.146797 2.158787 2.159028 8.466879 8.960506 6.770217 5.926816 0.000000 4.848796 5.025638 6.064792 5.151700 2.157168 3.893456 3.426275 2.658294 5.412429 2.153185 2.743537 1.090433 3.393806 2.585288 3.144705 6.095041 6.045294 2.958457 2.969373 6.420040 6.797520 3.726573 5.988970 3.818907 0.000000 4.894839 5.687002 5.122252 5.887901 3.886562 2.155510 3.418249 5.409276 2.633069 2.154430 2.715380 3.395478 1.090315 6.088962 6.080882 2.648490 2.994453 3.805881 3.783969 6.985298 7.702669 5.951688 3.730589 2.297872 4.294705 0.000000 5.168979 5.249227 6.578964 4.936186 2.878436 5.196676 4.265497 2.200851 6.673983 4.031176 4.690714 2.730426 5.084182 1.095052 2.773768 7.617495 7.224217 4.864725 4.509102 6.444757 6.817175 3.076171 7.015637 5.769362 2.029031 6.076203 0.000000 4.944802 4.993539 6.381326 4.279193 3.479207 5.831430 4.620837 2.175666 7.159783 5.324193 6.239843 3.966520 6.103198 1.096735 2.836069 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6.742039 7.978607 6.717654 2.493452 6.408914 7.223909 4.228456 7.847824 8.382558 6.862009 7.939406 8.913835 8.491771 3.799451 2.575024 3.013992 1.793131 0.000000 3.210435 4.990961 2.885791 3.706893 4.371634 2.789111 3.184490 5.386047 2.215852 4.835201 6.097106 5.039068 3.805599 5.823013 6.736624 3.518511 1.103837 7.334662 6.603144 5.822952 7.169516 5.221706 2.497760 6.086736 6.040945 4.133711 6.284320 6.712359 5.148951 6.776451 7.501641 7.212397 4.390612 3.799868 3.822195 1.792988 1.782603 0.000000 6.818127 6.723816 7.663147 7.801749 4.581384 4.654426 5.028524 5.626324 5.788036 2.791980 2.208581 3.459583 3.545676 6.399356 5.373791 5.636838 6.869201 1.104749 3.526006 8.124107 8.275317 6.474451 6.402304 2.521526 3.545650 3.684581 5.925126 7.263238 6.915194 5.191560 6.395505 4.746384 5.046447 6.681381 5.478752 6.632119 7.740858 7.324810 0.000000 8.051271 8.148638 8.992439 8.814191 5.542073 5.800856 6.171727 6.492292 6.974263 3.504873 2.197797 4.186461 4.505248 6.893041 6.292302 6.841431 7.797318 1.105592 2.791311 9.597945 9.827765 7.474497 7.737778 2.498628 3.959437 4.527798 6.167730 7.741393 7.381253 6.371777 7.231801 5.464112 6.422631 7.902372 6.448046 7.336807 8.707970 8.224359 1.791520 0.000000 6.885312 6.800415 8.030705 7.537061 4.212886 5.135716 5.113242 4.919278 6.523340 2.840958 2.206676 2.928179 4.101003 5.371399 4.561548 6.737214 7.413493 1.105902 2.829640 8.235999 8.420707 5.928975 7.131023 3.095995 2.463879 4.548403 4.692225 6.136836 6.011914 4.708279 5.464939 3.689110 6.315799 7.830854 6.586721 7.129986 8.413135 7.640890 1.786538 1.786480 0.000000 6.871633 7.402507 8.070572 7.086213 4.204542 5.156039 5.118327 4.899635 6.522616 2.845467 2.206788 2.912690 4.122928 4.642405 5.206185 7.011483 6.863308 2.827937 1.105847 8.866166 9.443282 5.942087 7.314325 3.096276 2.426937 4.579451 3.729690 5.506166 4.932034 5.784469 6.004144 4.464810 7.006862 8.091038 6.649690 6.321062 7.920252 6.918190 3.849492 3.160655 2.651439 0.000000 8.036459 8.639548 9.022798 8.440758 5.533860 5.814370 6.172570 6.476631 6.968998 3.506161 2.197285 4.174648 4.520950 6.358410 6.759679 7.098847 7.287817 2.792584 1.105598 10.124641 10.688324 7.482810 7.897371 2.497059 3.937542 4.553992 5.494111 7.266886 6.558129 7.178872 7.635080 5.999620 7.079137 8.147559 6.505622 6.573919 8.242567 7.574271 3.805638 2.570689 3.165936 1.785881 0.000000 6.786071 7.695684 7.723203 7.058752 4.560352 4.683789 5.028435 5.589698 5.779509 2.793891 2.208412 3.430884 3.581362 5.365642 6.261604 6.160005 5.840026 3.526156 1.104710 9.147034 9.926539 6.485589 6.728051 2.523435 3.497669 3.743472 4.651102 6.364789 5.308340 6.748396 7.143844 5.738133 6.374542 7.170538 5.598973 5.091038 6.819745 6.012282 4.385559 3.805844 3.849802 1.786566 1.791652 0.000000 2.921638 2.128534 2.675404 3.762352 5.222332 5.211799 4.466577 5.186383 5.174340 7.080466 8.559154 6.507324 6.498021 6.400697 5.668829 6.206048 5.923131 8.944823 9.502885 1.106703 2.194399 4.308031 4.217502 8.944959 7.242554 7.238031 7.318826 6.679305 6.384527 5.089736 5.960788 6.659267 6.131704 6.353654 7.213567 6.909756 6.224617 5.528676 8.514797 10.038597 8.808064 9.398411 10.541349 9.492837 0.000000 3.047784 2.132553 3.556108 3.148262 4.978701 5.756637 4.638828 4.428169 6.088919 7.238729 8.714598 6.353271 6.955097 5.429595 4.881505 7.330228 6.676182 9.076747 9.441131 1.107026 2.194034 3.385528 5.316026 9.290034 6.886300 7.864354 6.449807 5.449729 5.471351 4.532855 4.880720 5.970129 7.303401 7.650322 8.226405 7.546942 7.162527 6.060785 8.813741 10.180686 8.740559 9.135872 10.508937 9.444560 1.807255 0.000000 4.387378 2.650478 4.641324 5.399891 5.504477 5.900396 5.163717 5.362554 6.217977 7.146581 8.430738 6.522753 6.845704 6.816644 5.130427 6.921446 7.384691 8.365413 9.541635 2.182302 1.103065 4.755771 5.425268 8.898546 7.055443 7.590381 7.559810 7.019539 7.195140 4.201726 5.386868 5.989155 6.442995 7.246160 7.900767 8.234235 7.828901 7.214881 7.768160 9.410784 8.116078 9.368799 10.475822 9.819711 2.532705 3.109953 0.000000 4.959151 3.373623 5.156573 5.541990 6.493997 7.103040 6.188732 6.033747 7.354365 8.466739 9.829052 7.682787 8.183300 7.291395 5.902695 8.245117 8.291095 9.856051 10.799710 2.167684 1.105964 5.193577 6.473022 10.360612 8.159262 8.994892 8.184681 7.273770 7.587402 5.164294 5.865225 6.897458 7.919209 8.481587 9.247505 9.209509 8.676170 7.923394 9.358224 10.925229 9.517464 10.529430 11.788379 10.997793 2.541563 2.532305 1.793623 0.000000 4.465310 2.644017 5.192477 4.991182 5.260444 6.370610 5.299648 4.624811 6.982354 7.285346 8.569390 6.353177 7.262828 5.909477 4.233837 7.927314 7.989356 8.485711 9.463250 2.183679 1.103415 3.934971 6.303370 9.225399 6.674213 8.170762 6.714884 5.860887 6.395223 3.491896 4.155271 5.199682 7.546902 8.389688 8.817025 8.762847 8.582144 7.621120 8.072601 9.541357 8.023337 9.089980 10.425586 9.757422 3.111058 2.541510 1.791951 1.792691 0.000000 0.3370034 0.2075212 0.1595261 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= 267 267 267 267 267 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 17391 NPrTT= 85602 LenC2= 15454 LenP2D= 47025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.31D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 266 266 266 266 266 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1286.01520316400 -1286.09275619445 -0.077553030454 -1286.61461318802 -0.521856993571 -1286.63538678695 -0.020773598934 -1286.80272925995 -0.167342472997 -1286.83825406873 -0.035524808782 -1286.84035788415 -0.002103815420 -1286.84112894521 -0.000771061060 -1286.84115184548 -0.000022900272 -1286.84115777405 -0.000005928568 -1286.84125967259 -0.000101898534 -1286.84126034914 -0.000000676558 -1286.84126029841 0.000000050733 -1286.84126040018 -0.000000101768 -1286.84126041015 -0.000000009969 -1286.84126041077 -0.000000000620 -1286.84126041088 -0.000000000115 -1286.84126041089 -0.000000000012 -1286.84126041091 -0.000000000016 -1286.84126041 19 1.283402377695e+03 -7.144734448236e+03 2.509717697094e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367114. IVT= 247164 IEndB= 247164 NGot= 939524096 MDV= 229555283 LenX= 229555283 LenY= 229479766 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.16278973e+00 6.03058140e-01 9.67591924e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 8 8 8 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 1 1 1 1 1 1 1 1 -0.048845255 0.048644685 0.067624043 -0.005592597 0.035756194 0.044752782 0.050808208 -0.170222399 0.029480697 0.056275607 0.069541320 -0.164538197 0.010646559 0.012458970 -0.008884906 0.008270799 -0.017051660 0.005187667 -0.070904918 0.014009872 0.014062768 0.013686663 0.000120724 -0.008802559 0.018011653 -0.009594687 0.003700489 -0.011869602 -0.004925029 0.004546265 -0.002175827 -0.007741214 0.001844964 -0.000275978 -0.000909861 0.000933062 0.001593040 0.003279346 -0.002471695 -0.000362987 0.001539921 -0.004151499 0.008296168 0.001005626 0.008868645 -0.000331352 -0.002672376 0.003793202 0.001609575 -0.004662633 -0.004758341 -0.002052169 0.001589827 0.005673238 -0.004767614 0.000128905 -0.004331901 0.015044314 -0.004748237 -0.000615801 -0.000439925 0.003287539 0.004174603 -0.013546023 0.003524791 0.009649482 -0.019907171 0.005486770 -0.001071548 0.005280254 0.005830792 -0.002319917 0.000632894 0.001635893 -0.000847240 -0.001627640 -0.001288289 0.000457344 -0.004547014 0.004469554 0.002400488 0.004211639 0.003824238 -0.000662464 -0.002319346 -0.002922449 -0.004385021 -0.001812555 0.000292822 -0.000928640 0.003450746 0.006480069 -0.003269426 -0.007575140 0.003279387 0.002812494 0.002002375 0.003286448 0.004528852 0.001701491 -0.005508790 -0.000531091 -0.006926638 -0.000891097 0.001064256 -0.007597412 0.001299643 0.000394787 0.001485490 -0.005796032 0.001163809 0.001808299 0.002402760 -0.005060161 0.002585351 -0.002390936 0.004515516 -0.006580112 0.001075830 0.001015568 0.002855907 0.005313861 -0.002510911 0.003349491 0.005522522 -0.000830094 -0.006399810 0.001228364 0.001935420 0.000387273 -0.003813190 -0.004265230 0.003490188 0.001332962 -0.000338501 0.004465930 -0.001657210 0.001053043 -0.001722333 -0.003183475 0.002232712 0.006267380 -0.001511025 0.000213360 -0.000037877 0.003840953 -0.002504416 0.170222399 0.024677581 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1286.92824440929 -1286.92825504307 -0.000010633776 -1286.92825481411 0.000000228957 -1286.92825510825 -0.000000294134 -1286.92825513373 -0.000000025485 -1286.92825515411 -0.000000020373 -1286.92825515536 -0.000000001253 -1286.92825515566 -0.000000000302 -1286.92825515569 -0.000000000028 -1286.92825516 9 1.281238787631e+03 -7.002483737917e+03 2.440385337929e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367114. IVT= 247164 IEndB= 247164 NGot= 939524096 MDV= 229555283 LenX= 229555283 LenY= 229479766 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.301867 -18.791907 -18.772704 -18.769579 -9.963257 -9.948755 -9.940776 -9.939270 -9.926971 -9.919973 -9.913756 -9.913671 -9.909560 -9.908953 -9.895534 -9.893016 -9.892856 -9.887201 -9.883199 -9.882255 -9.880901 -7.892261 -5.911963 -5.910785 -5.909433 -0.986030 -0.906842 -0.883330 -0.809686 -0.749789 -0.746025 -0.708467 -0.700054 -0.677956 -0.665689 -0.626083 -0.622745 -0.615474 -0.612718 -0.580190 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2.733717 2.947680 2.935668 2.889149 2.961568 2.820811 2.836609 3.140575 2.921454 2.970447 3.091513 2.956769 2.948194 2.970708 2.880923 2.901664 2.658600 2.618708 2.716138 2.669788 2.677974 2.644822 2.596251 2.716191 2.739143 2.659378 2.755420 2.754812 2.829890 2.706466 2.674417 2.671266 2.937682 2.847331 2.794168 2.722208 2.753752 2.928294 2.845555 2.932186 3.105232 2.791610 2.961465 3.030902 3.020249 3.183714 3.250275 4.066455 4.320394 3.403766 5.012944 13.847416 13.872543 13.817016 29.762212 57.409726 57.405280 57.414090 57.410073 57.404730 57.405223 57.381661 57.397320 57.396452 57.397235 57.406073 57.385137 57.384980 57.383321 57.400306 57.406026 57.390291 105.855669 105.852831 105.847647 495.436419 1.281238787631D+03 PT15523S 2017-12-16T17:29:35.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 S O O O 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 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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 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 0.74110 1.22727 0.97920 1.00373 1.14746 0.63632 1.79761 1.79571 1.79562 0.20975 0.20894 0.20922 0.69788 0.68392 0.67939 0.55363 0.34991 0.37786 1.13271 0.85904 0.96593 0.96416 1.00532 1.19042 1.10515 0.27889 0.46531 0.43026 1.13285 0.85887 0.98057 1.01503 1.18369 0.85834 1.22210 0.48255 0.29719 0.49132 1.13287 0.85889 0.98027 1.01886 1.21371 1.16432 0.88016 0.49275 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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 H H H H H H H H 0.905481 -0.397188 -0.522517 -0.504845 0.676339 0.539477 -0.544960 -0.218526 -0.246936 0.608547 -0.272460 -0.638262 -0.671988 -0.699476 -0.706512 -0.721641 -0.672261 -0.692617 -0.692454 -0.220615 -0.659314 0.255792 0.278878 0.216415 0.248878 0.249878 0.205609 0.216607 0.246667 0.242021 0.216557 0.205268 0.226289 0.229066 0.200308 0.207258 0.220633 0.234779 0.229195 0.217230 0.213233 0.212702 0.217112 0.229598 0.234973 0.220858 0.232926 0.214490 0.229508 0.00000 -1.21763288e+00 6.74345438e-01 1.09911326e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0949 1.7140 2.7937 4.5079 -124.6845 -133.5784 -144.6409 6.2459 7.9033 -2.9262 9.6168 0.7229 -10.3396 6.2459 7.9033 -2.9262 -24.1423 -8.5260 48.8662 -32.9991 23.0766 53.3177 -26.8170 -5.3266 10.4806 -5.5497 -5124.1662 -3282.9008 -1275.8288 185.7198 198.2803 182.8038 13.8765 144.9885 43.6819 -1528.6722 -1182.9090 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-0.000003939 -0.000001054 284.2450999999998 AuxInfo=1/0/N:21,18,19,14,15,16,17,20,12,13,11,8,9,10,5,6,7,3,4,2,1/E:(2,3)(4,5,6,7)(9,10)(12,13)(15,16)(18,19)/CRV:9.3,10.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:49SOO1O1C3C3C3CCC3CC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1s5s6;s5;s6;;s10;s5s10;s6s10;s8;s8;s9;s9;s11;s11;s2;s20;s8;s9;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000236053 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C17H28O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.2450999999998 0 1 AuxInfo=1/0/N:21,18,19,14,15,16,17,20,12,13,11,8,9,10,5,6,7,3,4,2,1/E:(2,3)(4,5,6,7)(9,10)(12,13)(15,16)(18,19)/CRV:9.3,10.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:49SOO1O1C3C3C3CCC3CC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1s5s6;s5;s6;;s10;s5s10;s6s10;s8;s8;s9;s9;s11;s11;s2;s20;s8;s9;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17071.inp" -scrdir="/scratch/" chk=000236053-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 000236053 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 32 16 16 16 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 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000271 0.000066 0.085626 0.024442 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.481896e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1993.9313503570 274 628 274 85 85 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.2450999999998 AuxInfo=1/0/N:21,18,19,14,15,16,17,20,12,13,11,8,9,10,5,6,7,3,4,2,1/E:(2,3)(4,5,6,7)(9,10)(12,13)(15,16)(18,19)/CRV:9.3,10.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:49SOO1O1C3C3C3CCC3CC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1s5s6;s5;s6;;s10;s5s10;s6s10;s8;s8;s9;s9;s11;s11;s2;s20;s8;s9;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.885919 0.000000 1.624649 2.808580 0.000000 1.623482 2.872332 2.753364 0.000000 2.835035 3.237910 4.245980 3.328786 0.000000 2.903307 3.899118 3.354211 4.053479 2.521745 0.000000 1.918503 2.832950 3.010779 2.919461 1.422610 1.423223 0.000000 3.193792 3.158263 4.803368 3.139127 1.537537 3.961454 2.642541 0.000000 3.299554 4.467178 2.959221 4.551056 3.953459 1.536430 2.632347 5.274365 0.000000 4.717569 5.270192 5.657676 5.470246 2.480892 2.488504 2.800454 3.856019 3.871692 0.000000 6.247579 6.724718 7.151205 6.947130 3.881840 3.881381 4.330560 5.086043 5.094738 1.530138 0.000000 4.152082 4.512955 5.413902 4.668727 1.416788 2.855336 2.406679 2.529257 4.389340 1.411382 2.563474 0.000000 4.194693 4.987901 4.772895 5.188355 2.843808 1.419015 2.401328 4.379019 2.547659 1.411115 2.554521 2.422787 0.000000 4.177153 4.524139 5.766588 3.573947 2.538626 4.855238 3.652483 1.551925 6.163098 4.422892 5.446438 3.114366 5.111616 0.000000 4.313406 3.606776 5.845953 4.475005 2.545813 4.895624 3.708744 1.551100 6.254706 4.384771 5.378810 3.061814 5.113172 2.570743 0.000000 4.732048 5.607160 4.255258 6.074011 5.063381 2.580204 3.890978 6.482641 1.547456 4.330443 5.221557 5.188851 2.942452 7.433338 7.265954 0.000000 3.780950 5.369247 3.327833 4.584629 4.634574 2.524891 3.388654 5.857837 1.556556 4.593509 5.735991 5.085542 3.365457 6.422629 7.081664 2.547645 0.000000 6.971456 7.044396 7.943675 7.759960 4.476192 4.824776 5.109728 5.460363 6.075174 2.546607 1.552597 3.159096 3.612382 5.977145 5.302678 6.080881 6.962968 0.000000 6.954668 7.603782 7.978672 7.335197 4.465408 4.842104 5.111032 5.440437 6.070900 2.548729 1.552292 3.142521 3.633279 5.353475 5.845027 6.369820 6.392385 2.556761 0.000000 2.805372 1.487113 3.170583 3.463401 4.685869 5.194108 4.215846 4.399629 5.475652 6.745896 8.204873 5.990419 6.379070 5.631188 4.740830 6.580074 6.273388 8.496652 9.084155 0.000000 4.136346 2.397700 4.535556 4.851665 5.440037 6.119865 5.183902 5.045597 6.498792 7.379892 8.730246 6.595998 7.144177 6.381429 4.908159 7.403809 7.501256 8.755413 9.706188 1.531808 0.000000 2.581191 2.443455 4.182129 2.363335 2.173154 4.178630 2.758015 1.099960 5.269147 4.648682 5.995770 3.440771 4.904460 2.145310 2.143181 6.584841 5.809631 6.413876 6.422421 3.493064 4.279319 0.000000 2.830019 3.856422 2.105179 4.229960 4.193025 2.160535 2.787599 5.315097 1.102802 4.617221 5.940306 4.899136 3.401536 6.341486 6.247611 2.154145 2.153686 6.780395 6.962502 4.655862 5.698186 5.100018 0.000000 6.674009 7.263503 7.359258 7.492449 4.624644 4.005859 4.779033 5.962848 4.948883 2.143847 1.108503 3.444843 2.587001 6.379243 6.335126 4.786165 5.548499 2.163218 2.163367 8.714413 9.277585 6.790541 5.885472 0.000000 4.993327 5.161582 6.368020 5.308010 2.158492 3.950925 3.399894 2.672974 5.484769 2.171565 2.766821 1.095598 3.418312 2.949932 2.842226 6.247454 6.138685 3.034638 3.004010 6.601921 7.078018 3.740414 5.978283 3.822400 0.000000 5.064494 5.897877 5.386473 6.114943 3.938597 2.163396 3.397865 5.473341 2.709281 2.161793 2.737274 3.412089 1.094829 6.164882 6.164683 2.546493 3.434979 3.820200 3.853214 7.231489 7.979593 5.985579 3.693354 2.301489 4.319060 0.000000 4.991758 5.347641 6.551233 4.545587 2.819703 5.091652 4.086192 2.216501 6.501740 4.104614 4.861704 2.854883 5.038689 1.106079 2.876067 7.641908 6.769383 5.350065 4.559413 6.559858 7.226411 3.087098 6.837392 5.856762 2.379647 6.031477 0.000000 4.796527 4.907354 6.390811 3.989169 3.496964 5.859718 4.577920 2.189374 7.124964 5.472789 6.449192 4.120235 6.179873 1.105548 2.786432 8.429031 7.383017 6.850027 6.309756 5.811854 6.455239 2.475961 7.202062 7.418948 3.825753 7.244548 1.787806 0.000000 3.924179 4.701988 5.404539 3.064488 2.795933 4.699653 3.573026 2.198827 5.855430 4.600135 5.694978 3.480650 5.079308 1.103896 3.528349 7.216904 5.861106 6.473151 5.520313 5.748106 6.721114 2.481494 6.058506 6.517822 3.552865 6.085830 1.793317 1.787622 0.000000 4.171480 3.083268 5.550978 4.670576 2.792566 4.753588 3.659176 2.198362 6.004883 4.510317 5.554222 3.375886 5.058082 3.529723 1.104278 6.903501 7.023036 5.349594 6.283152 4.184173 4.133120 2.491200 5.881894 6.413808 3.375394 6.060399 3.891548 3.792481 4.370495 0.000000 4.896373 4.060958 6.441785 4.790089 3.500048 5.885973 4.613616 2.185869 7.193022 5.448087 6.403801 4.088074 6.180595 2.796352 1.105637 8.273767 7.948610 6.288676 6.744091 4.934241 4.989667 2.459197 7.105429 7.390282 3.758879 7.244156 3.208225 2.555682 3.788773 1.790598 0.000000 5.130306 4.559760 6.645323 5.335127 2.847882 5.161070 4.163749 2.220168 6.622716 4.089159 4.806852 2.818661 5.070535 2.865353 1.105734 7.500186 7.461578 4.555782 5.180517 5.772443 5.883713 3.087997 6.771992 5.833444 2.253897 6.062323 2.730161 3.168476 3.891588 1.792299 1.784254 0.000000 4.946249 5.452830 4.598085 6.417025 5.046949 2.803566 4.006066 6.441203 2.210820 4.246962 5.066760 5.095680 3.002139 7.541296 7.000049 1.105159 3.522903 5.660277 6.393830 6.443572 7.055526 6.587380 2.574650 4.662864 6.101996 2.651160 7.720102 8.508426 7.484363 6.510499 8.027514 7.189915 0.000000 5.220125 6.116921 4.404227 6.558199 5.990480 3.512704 4.719401 7.343262 2.174587 5.425462 6.313908 6.235731 4.029036 8.308023 8.161050 1.105011 2.822262 7.164906 7.435371 6.894911 7.743730 7.325407 2.411315 5.831841 7.307454 3.612831 8.593840 9.272285 8.026473 7.750884 9.130370 8.473825 1.787730 0.000000 5.466303 6.453470 5.135669 6.672515 5.396473 2.959109 4.374089 6.892435 2.219624 4.198488 4.830468 5.271830 2.862257 7.689661 7.702585 1.106088 2.769174 5.813436 5.879448 7.524126 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6.086736 6.040946 4.133712 6.284320 6.712359 5.148951 6.776451 7.501641 7.212397 4.390612 3.799869 3.822195 1.792988 1.782603 0.000000 6.818126 6.723815 7.663146 7.801748 4.581384 4.654425 5.028523 5.626324 5.788036 2.791979 2.208580 3.459582 3.545676 6.399355 5.373790 5.636837 6.869201 1.104749 3.526005 8.124107 8.275317 6.474451 6.402303 2.521525 3.545649 3.684580 5.925126 7.263238 6.915193 5.191560 6.395505 4.746384 5.046447 6.681381 5.478752 6.632118 7.740857 7.324809 0.000000 8.051271 8.148638 8.992439 8.814191 5.542074 5.800855 6.171727 6.492293 6.974263 3.504873 2.197796 4.186461 4.505248 6.893040 6.292302 6.841432 7.797317 1.105591 2.791310 9.597946 9.827765 7.474497 7.737777 2.498628 3.959437 4.527798 6.167730 7.741392 7.381253 6.371777 7.231801 5.464112 6.422631 7.902372 6.448046 7.336807 8.707970 8.224359 1.791520 0.000000 6.885312 6.800415 8.030705 7.537061 4.212887 5.135716 5.113243 4.919279 6.523340 2.840957 2.206675 2.928179 4.101003 5.371399 4.561548 6.737214 7.413493 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7.723203 7.058751 4.560352 4.683789 5.028436 5.589698 5.779509 2.793891 2.208413 3.430883 3.581363 5.365641 6.261604 6.160005 5.840025 3.526157 1.104711 9.147034 9.926539 6.485588 6.728050 2.523435 3.497670 3.743472 4.651102 6.364788 5.308340 6.748396 7.143844 5.738132 6.374541 7.170538 5.598973 5.091038 6.819745 6.012282 4.385559 3.805845 3.849802 1.786565 1.791652 0.000000 2.921638 2.128533 2.675404 3.762352 5.222332 5.211799 4.466577 5.186383 5.174341 7.080466 8.559154 6.507323 6.498021 6.400697 5.668829 6.206048 5.923131 8.944823 9.502885 1.106703 2.194398 4.308030 4.217503 8.944958 7.242553 7.238031 7.318826 6.679305 6.384527 5.089735 5.960787 6.659267 6.131704 6.353654 7.213568 6.909755 6.224617 5.528676 8.514796 10.038597 8.808064 9.398411 10.541348 9.492836 0.000000 3.047784 2.132554 3.556108 3.148263 4.978700 5.756637 4.638827 4.428169 6.088919 7.238729 8.714598 6.353271 6.955097 5.429595 4.881505 7.330228 6.676182 9.076748 9.441131 1.107025 2.194033 3.385528 5.316026 9.290034 6.886300 7.864354 6.449807 5.449729 5.471351 4.532855 4.880720 5.970129 7.303400 7.650321 8.226405 7.546941 7.162527 6.060785 8.813740 10.180686 8.740559 9.135872 10.508937 9.444560 1.807255 0.000000 4.387378 2.650478 4.641324 5.399891 5.504477 5.900396 5.163717 5.362553 6.217977 7.146581 8.430738 6.522753 6.845705 6.816643 5.130427 6.921447 7.384691 8.365413 9.541635 2.182302 1.103065 4.755771 5.425268 8.898546 7.055443 7.590382 7.559810 7.019539 7.195140 4.201726 5.386868 5.989155 6.442995 7.246160 7.900767 8.234235 7.828901 7.214881 7.768160 9.410784 8.116078 9.368800 10.475823 9.819711 2.532704 3.109952 0.000000 4.959151 3.373623 5.156573 5.541990 6.493997 7.103040 6.188732 6.033747 7.354365 8.466739 9.829052 7.682787 8.183300 7.291395 5.902695 8.245117 8.291095 9.856052 10.799710 2.167683 1.105964 5.193577 6.473022 10.360612 8.159262 8.994892 8.184681 7.273771 7.587402 5.164295 5.865225 6.897459 7.919209 8.481587 9.247505 9.209509 8.676170 7.923394 9.358224 10.925229 9.517465 10.529431 11.788379 10.997793 2.541562 2.532305 1.793622 0.000000 4.465309 2.644016 5.192477 4.991182 5.260443 6.370610 5.299648 4.624811 6.982355 7.285346 8.569390 6.353177 7.262828 5.909476 4.233836 7.927314 7.989356 8.485711 9.463249 2.183678 1.103414 3.934971 6.303370 9.225399 6.674212 8.170762 6.714884 5.860887 6.395224 3.491896 4.155271 5.199683 7.546901 8.389688 8.817025 8.762847 8.582144 7.621120 8.072601 9.541357 8.023338 9.089980 10.425586 9.757422 3.111057 2.541510 1.791950 1.792691 0.000000 C17H28O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.2450999999998 AuxInfo=1/0/N:21,18,19,14,15,16,17,20,12,13,11,8,9,10,5,6,7,3,4,2,1/E:(2,3)(4,5,6,7)(9,10)(12,13)(15,16)(18,19)/CRV:9.3,10.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:49SOO1O1C3C3C3CCC3CC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1s5s6;s5;s6;;s10;s5s10;s6s10;s8;s8;s9;s9;s11;s11;s2;s20;s8;s9;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3370034 0.2075212 0.1595261 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= 17391 NPrTT= 85602 LenC2= 15454 LenP2D= 47025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.31D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 265 265 266 266 266 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1286.06153786206 -1285.68144173752 0.380096124540 -1285.78940425005 -0.107962512533 -1285.58648387954 0.202920370517 -1286.71174323004 -1.125259350508 -1286.65024912164 0.061494108402 -1286.90502496585 -0.254775844212 -1286.92170049134 -0.016675525489 -1286.92702808021 -0.005327588870 -1286.92791563312 -0.000887552908 -1286.92803763594 -0.000122002813 -1286.92805292059 -0.000015284651 -1286.92830818619 -0.000255265606 -1286.92830558093 0.000002605268 -1286.92830877767 -0.000003196742 -1286.92830895587 -0.000000178200 -1286.92830906106 -0.000000105189 -1286.92830907720 -0.000000016148 -1286.92830908084 -0.000000003633 -1286.92830908118 -0.000000000339 -1286.92830908122 -0.000000000046 -1286.92830908124 -0.000000000021 -1286.92830908 22 1.281238472493e+03 -7.002483021888e+03 2.440384889957e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367574. IVT= 247624 IEndB= 247624 NGot= 939524096 MDV= 229554823 LenX= 229554823 LenY= 229479306 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523328 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720134178. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 4.29D+02 8.58D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 3.33D+02 4.05D+00. 147 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 8.37D-01 1.65D-01. 147 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 3.33D-04 1.61D-03. 71 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 2.66D-08 1.04D-05. 6 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 2.09D-12 1.15D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 1.41D-15 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 7.46D-14 Solved reduced A of dimension 668 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.949 1.505 240.103 1.284 2.533 178.408 449.940 -10.876 467.296 19.760 18.272 350.472 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5743.600S 2017-12-16T17:53:45.000+01:00 -88.30188 -18.79191 -18.77270 -18.76956 -9.96328 -9.94875 -9.94079 -9.93928 -9.92699 -9.91998 -9.91377 -9.91369 -9.90957 -9.90895 -9.89553 -9.89302 -9.89285 -9.88721 -9.88320 -9.88226 -9.88090 -7.89227 -5.91197 -5.91079 -5.90944 -0.98603 -0.90684 -0.88333 -0.80970 -0.74980 -0.74603 -0.70847 -0.70006 -0.67796 -0.66570 -0.62609 -0.62274 -0.61548 -0.61272 -0.58020 -0.56139 -0.54672 -0.54309 -0.50646 -0.49528 -0.47771 -0.45833 -0.44773 -0.42592 -0.42139 -0.40886 -0.40104 -0.40025 -0.39212 -0.38838 -0.38194 -0.37882 -0.37469 -0.36804 -0.36376 -0.35772 -0.35276 -0.34803 -0.34693 -0.33886 -0.33238 -0.32655 -0.32484 -0.31983 -0.31946 -0.30828 -0.30303 -0.30256 -0.30018 -0.29413 -0.29133 -0.28910 -0.28633 -0.25581 -0.24971 -0.24509 -0.24136 -0.23299 -0.22939 -0.22609 -0.10979 -0.07402 -0.05230 -0.04108 0.00468 0.01433 0.07110 0.07596 0.07718 0.08624 0.09035 0.09725 0.10113 0.10924 0.11226 0.11467 0.12115 0.12299 0.12544 0.12911 0.13465 0.13870 0.14089 0.15078 0.15296 0.15568 0.16377 0.16679 0.16913 0.17312 0.17620 0.17737 0.18233 0.18309 0.18579 0.18941 0.19176 0.19402 0.19474 0.19604 0.19787 0.20120 0.21012 0.21234 0.22284 0.22566 0.23431 0.23928 0.25114 0.26149 0.26506 0.26591 0.27059 0.27404 0.27753 0.28669 0.29149 0.29662 0.30589 0.30747 0.31290 0.31668 0.32185 0.33603 0.33642 0.34003 0.34063 0.34776 0.35052 0.35523 0.35941 0.36720 0.37531 0.38542 0.38879 0.39446 0.41206 0.41387 0.42405 0.42683 0.43677 0.44138 0.44789 0.45356 0.46840 0.47514 0.49290 0.50290 0.51470 0.52008 0.53592 0.54099 0.55583 0.56685 0.57894 0.58979 0.60324 0.60814 0.62687 0.63187 0.64723 0.65399 0.66829 0.67904 0.68921 0.75040 0.76903 0.78360 0.79602 0.82018 0.82955 0.83794 0.85289 0.87050 0.87414 0.87686 0.90645 0.91465 0.92923 0.93651 0.94253 0.95070 0.95948 0.97589 0.98105 0.99726 1.01207 1.03474 1.04812 1.06304 1.06816 1.07174 1.08038 1.08144 1.08907 1.09580 1.10577 1.11462 1.11860 1.12061 1.12694 1.13808 1.14083 1.14246 1.14856 1.16477 1.16743 1.17514 1.19775 1.22682 1.23707 1.24588 1.25670 1.25825 1.27176 1.29391 1.33398 1.37275 1.38215 1.41630 1.47442 1.51107 1.52314 1.70041 5.08409 5.14375 5.19089 7.41666 22.32563 22.48833 22.53789 22.56260 22.57622 22.59453 22.61358 22.61728 22.63298 22.63840 22.65476 22.67482 22.69084 22.69524 22.73377 22.74870 22.82228 41.41389 41.43217 41.49811 191.66174 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 S O O O 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 H H H H H H H H 0.905287 -0.397204 -0.522496 -0.504785 0.676385 0.539282 -0.544914 -0.218302 -0.246884 0.608434 -0.272451 -0.638368 -0.671823 -0.699504 -0.706626 -0.721712 -0.672222 -0.692526 -0.692376 -0.220606 -0.659327 0.255714 0.278856 0.216412 0.248837 0.249951 0.205597 0.216607 0.246661 0.242017 0.216578 0.205284 0.226323 0.229083 0.200331 0.207259 0.220626 0.234808 0.229194 0.217221 0.213229 0.212689 0.217092 0.229595 0.234984 0.220853 0.232925 0.214489 0.229525 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 S O O O C C C C C C C C C C C C C C C C C 0.905287 -0.397204 -0.522496 -0.504785 0.676385 0.539282 -0.544914 0.037412 0.031973 0.608434 -0.056039 -0.389532 -0.421872 -0.030640 -0.042746 -0.065976 -0.009529 -0.032882 -0.033001 0.235230 0.017612 0.00000 1.32940325e+00 -4.75305877e-01 1.07329866e+00 2.71949164e+02 1.50497068e+00 2.40103305e+02 1.28439790e+00 2.53263260e+00 1.78407644e+02 -9.9190 -9.0555 -0.0007 -0.0007 0.0005 3.1591 8.8763 15.5918 20.6021 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.0146 14.8680 20.1955 27.8595 42.4633 49.7477 63.3466 80.1675 86.4782 122.5526 130.4127 152.3395 160.5118 170.0003 190.2802 200.9854 209.8279 210.6501 218.5992 223.0514 231.5496 241.8935 244.7983 254.4020 262.4595 268.2630 292.5366 298.1934 315.6895 329.2097 355.6607 362.3861 385.4446 424.9130 429.0611 457.5809 480.2835 509.2133 552.5577 567.5371 589.5495 612.2336 636.4106 657.4108 767.5073 810.5023 818.7423 822.3478 832.7594 837.1903 882.0914 906.9780 913.8987 920.3276 921.6436 925.4647 928.7624 936.5495 941.1581 956.0968 960.1958 962.2034 977.3298 1010.8150 1059.1963 1079.5334 1096.9349 1106.8514 1112.2171 1116.4876 1118.8966 1136.7397 1139.8404 1160.1020 1173.8512 1199.3404 1244.1477 1253.4520 1275.3851 1289.5590 1293.2410 1309.3307 1319.8056 1330.7588 1340.1354 1345.3927 1378.1390 1378.9763 1379.1077 1388.9798 1393.9698 1397.3778 1398.7818 1399.3164 1423.9372 1436.3892 1456.3909 1463.2935 1463.9574 1467.3511 1468.1550 1469.0809 1470.3758 1477.7982 1479.1652 1479.7393 1482.6739 1486.3928 1488.2321 1491.4584 1491.8567 1577.5001 1589.3979 2975.6821 2975.8087 2976.7207 2978.2510 2978.3629 2979.7223 2984.2186 2984.7424 2993.1390 3037.4481 3049.1806 3061.4972 3067.5795 3068.0558 3068.8228 3076.0482 3078.9533 3079.3530 3081.3348 3082.8575 3084.6509 3087.6538 3088.4832 3089.7212 3098.5627 3107.9453 3135.5476 3147.8567 3.4369 3.3191 2.8413 2.8599 3.2502 2.1728 3.0351 4.2067 3.2276 3.1602 3.3092 3.1897 3.9270 4.3030 4.0105 1.8277 1.0844 1.8068 1.5619 2.1049 1.1476 1.1502 1.2209 2.2212 2.2587 1.4833 2.8895 4.6621 3.3331 2.6147 4.0697 4.1621 3.5338 4.5762 2.9153 4.2334 4.8519 4.6862 6.5364 3.0911 3.4357 3.0547 3.8808 3.8437 3.0344 3.7737 1.2531 4.1478 3.1262 3.7607 2.5846 1.4028 1.5499 1.3428 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