Gaussian 09 GINC-KIMIK2035 CBGUSER 000201733 EM64L-G09RevD.01 8-Nov-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 272.2160999999998 0 1 AuxInfo=1/0/N:12,20,21,6,22,19,15,8,18,17,16,13,5,11,14,10,7,9,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,22.1/rA:48O1NNCCCC3CC3C3CCC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s3s4;s7;s2s8;s6;s7;s10;s13;s10;s14s15;s14;s16;s2;s2;s18s19;s5;s5;s6;s6;s8;s8;s11;s11;s12;s12;s12;s13;s15;s16;s17;s3;s3;s18;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6517.inp" -scrdir="/scratch/" chk=000201733.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 000201733 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 14 14 12 12 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 20 21 21 21 22 9 11 20 21 9 38 39 5 6 7 9 8 23 24 12 25 26 10 13 11 27 28 14 16 29 30 31 32 33 15 34 17 18 17 35 19 36 37 22 40 22 41 42 43 44 45 46 47 48 1.2213 1.5017 1.4946 1.4933 1.3949 1.0053 1.0091 1.5532 1.5508 1.5286 1.5508 1.5334 1.1098 1.1082 1.5229 1.1114 1.1109 1.4467 1.3781 1.5386 1.1093 1.1104 1.4219 1.4329 1.112 1.1104 1.0972 1.0967 1.0962 1.4232 1.0911 1.4312 1.4322 1.3687 1.0892 1.3723 1.0951 1.0887 1.3711 1.0892 1.4236 1.0896 1.1015 1.102 1.0992 1.1014 1.1033 1.0992 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 20 9 9 38 5 5 5 6 6 7 4 4 4 8 8 23 4 4 4 12 12 25 4 4 10 5 5 5 11 11 27 1 1 3 7 7 14 2 2 2 8 8 29 6 6 6 31 31 32 7 7 15 10 10 17 13 13 17 10 10 19 14 14 15 14 14 22 16 16 22 2 2 2 42 42 43 2 2 2 45 45 46 18 18 19 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 20 21 21 38 39 39 6 7 9 7 9 9 8 23 24 23 24 24 12 25 26 25 26 26 10 13 13 11 27 28 27 28 28 3 4 4 14 16 16 8 29 30 29 30 30 31 32 33 32 33 33 15 34 34 17 18 18 17 35 35 19 36 36 15 37 37 22 40 40 22 41 41 42 43 44 43 44 44 45 46 47 46 47 47 19 48 48 110.1624 111.2788 110.0173 122.5684 119.0718 116.0862 110.8303 112.6547 105.3334 109.5366 108.4275 109.9092 113.757 108.8467 109.2562 108.8597 109.619 106.2253 113.4765 108.9418 109.3595 110.2709 109.7927 104.6192 121.0841 120.1304 118.7848 110.8771 110.9863 110.3942 110.0282 109.3439 105.048 119.2051 123.6929 117.0176 118.929 123.6415 117.4275 109.2346 107.9679 113.1243 109.4337 110.2544 106.7258 111.7519 110.7532 111.9073 107.3452 107.6271 107.2203 121.8942 121.2832 116.8216 120.136 120.0776 119.7845 120.2527 118.5989 121.1477 121.5416 119.4754 118.9635 119.9063 118.8735 121.2177 120.6627 118.5045 120.8325 120.5092 120.6252 118.8647 108.9943 108.8612 115.0626 106.8382 108.5756 108.2015 108.9271 109.0684 115.0115 106.8741 108.46 108.1983 119.7361 121.212 119.05 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 21 21 21 11 11 11 21 21 21 11 11 11 20 20 20 38 38 39 39 6 6 6 7 7 7 9 9 9 5 5 5 7 7 7 9 9 9 5 5 6 6 9 9 5 5 6 6 7 7 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 4 4 13 13 4 4 10 10 5 5 5 27 27 27 28 28 28 7 7 16 16 7 7 14 14 7 7 34 34 10 10 18 18 10 10 17 17 13 13 35 35 10 10 36 36 14 14 40 40 16 16 41 41 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 11 11 11 11 11 11 20 20 20 20 20 20 21 21 21 21 21 21 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 22 22 22 22 22 22 22 22 8 29 30 8 29 30 42 43 44 42 43 44 45 46 47 45 46 47 1 4 1 4 8 23 24 8 23 24 8 23 24 12 25 26 12 25 26 12 25 26 10 13 10 13 10 13 1 3 1 3 1 3 11 27 28 11 27 28 11 27 28 31 32 33 31 32 33 31 32 33 14 16 14 16 15 34 15 34 2 29 30 2 29 30 2 29 30 17 18 17 18 19 36 19 36 17 35 17 35 15 37 15 37 22 40 22 40 14 37 14 37 22 41 22 41 19 48 19 48 18 48 18 48 165.0824 46.1611 -71.709 -72.6192 168.4595 50.5894 -61.7448 -177.9332 60.4559 175.2154 59.027 -62.5839 176.3778 60.0692 -61.6597 -61.2399 -177.5485 60.7225 -169.1549 14.0628 -6.9612 176.2566 -56.2692 65.2934 -179.1132 -179.3971 -57.8345 57.759 60.7969 -177.6406 -62.0471 -64.1095 59.1483 172.9404 60.8008 -175.9414 -62.1493 -179.2594 -56.0016 57.7905 -167.39 12.9322 68.7633 -110.9145 -50.2656 130.0566 -101.1979 75.4262 17.4884 -165.8875 137.1952 -46.1807 -169.9732 -47.3648 68.6932 68.4715 -168.9202 -52.8621 -47.3283 75.2801 -168.6619 -57.2588 -176.8921 63.5295 -179.7846 60.5821 -58.9963 65.4525 -54.1808 -173.7592 176.6395 -3.8888 -3.6784 175.7932 -177.8271 2.5449 2.4877 -177.1402 -169.0474 -51.0413 66.0549 67.79 -174.2039 -57.1077 -47.0978 70.9083 -171.9955 2.3615 -178.1282 -177.1429 2.3674 178.3906 -3.2322 -2.1304 176.2468 0.131 179.8554 179.7747 -0.5009 0.235 179.6639 -179.2768 0.1522 -1.0177 179.1889 178.4944 -1.2991 -1.5211 179.0636 178.7616 -0.6536 0.4933 -179.8603 -177.892 1.7545 -0.6826 179.8119 179.106 -0.3995 0.9548 -179.529 -178.6978 0.8184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 269 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 85618 LenC2= 14875 LenP2D= 46785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.50D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 269 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00262 0.00275 0.00329 0.00389 0.00428 0.00441 0.00518 0.00835 0.01000 0.01342 0.01615 0.01697 0.01720 0.01759 0.01839 0.01937 0.01963 0.01992 0.02040 0.02048 0.02105 0.02111 0.02133 0.02174 0.02250 0.02283 0.03285 0.03423 0.03617 0.03773 0.04031 0.04625 0.04727 0.04783 0.04785 0.05304 0.05404 0.05562 0.05696 0.06327 0.06809 0.06871 0.07052 0.07185 0.07280 0.08028 0.08736 0.08860 0.09338 0.11999 0.12381 0.12534 0.12877 0.15011 0.15774 0.15849 0.15922 0.15977 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16015 0.16027 0.16050 0.16117 0.16811 0.17836 0.18447 0.19474 0.21573 0.21986 0.22088 0.22565 0.22708 0.23323 0.23608 0.24309 0.24926 0.24989 0.25185 0.25600 0.27672 0.28115 0.28132 0.28711 0.29292 0.29934 0.30302 0.31419 0.32382 0.32500 0.32550 0.32605 0.32694 0.32761 0.32787 0.32903 0.33144 0.33230 0.33375 0.33465 0.33510 0.33523 0.33613 0.33768 0.34015 0.34040 0.34166 0.34326 0.34625 0.34848 0.34899 0.34915 0.34957 0.34975 0.36902 0.38584 0.38843 0.40139 0.40638 0.41283 0.42497 0.45197 0.46006 0.46859 0.48595 0.48820 0.49682 0.50085 0.56901 0.86229 RFO step: Lambda=-1.32504407D-07. 1 2 0.00094804 0.00000058 0.00000030 0.00000006 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 2.39715 2.80211 2.79114 2.79199 2.61198 1.92695 1.92692 2.97432 2.96417 2.93446 2.95865 2.92096 2.09120 2.09673 2.91557 2.08587 2.08565 2.75717 2.65352 2.91518 2.08746 2.08994 2.74753 2.72017 2.09534 2.12614 2.08920 2.08872 2.08879 2.70028 2.06464 2.70850 2.71198 2.62947 2.07020 2.63932 2.06501 2.07205 2.63491 2.07261 2.69979 2.07019 2.08823 2.08811 2.11892 2.08755 2.08296 2.11899 2.07004 1.94887 1.97733 1.94724 2.11707 2.06890 2.08823 1.91517 1.95645 1.82924 1.92354 1.90390 1.93299 2.00852 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0.00020 0.00028 0.00015 0.00024 -0.00021 -0.00029 -0.00018 -0.00026 0.00048 0.00033 0.00039 0.00027 0.00012 0.00018 0.00030 0.00015 0.00021 -0.00001 0.00004 -0.00009 -0.00004 -0.00003 0.00011 0.00006 0.00019 0.00006 0.00030 0.00014 0.00038 -0.00011 0.00008 -0.00016 0.00003 -0.00001 0.00000 0.00004 0.00005 0.00009 -0.00011 -0.00015 -0.00035 -0.00002 -0.00010 -0.00015 -0.00023 0.00004 -0.00008 0.00004 -0.00008 -0.00003 0.00009 0.00005 0.00017 2.39716 2.80221 2.79119 2.79214 2.61196 1.92692 1.92687 2.97436 2.96408 2.93447 2.95871 2.92099 2.09121 2.09668 2.91550 2.08590 2.08564 2.75719 2.65349 2.91521 2.08742 2.08993 2.74752 2.72015 2.09536 2.12610 2.08916 2.08866 2.08876 2.70013 2.06460 2.70839 2.71192 2.62937 2.07016 2.63925 2.06496 2.07201 2.63481 2.07258 2.69966 2.07017 2.08817 2.08807 2.11890 2.08751 2.08291 2.11899 2.06999 1.94881 1.97725 1.94705 2.11688 2.06899 2.08822 1.91500 1.95650 1.82926 1.92346 1.90401 1.93306 2.00875 1.89651 1.90251 1.88727 1.90076 1.86262 1.99934 1.88270 1.90154 1.93168 1.89505 1.84736 2.11656 2.10722 2.05860 1.93558 1.91826 1.93131 1.92717 1.88612 1.86393 2.11811 2.15488 2.00818 2.08059 2.15817 2.04438 1.97741 1.87138 1.94563 1.90038 1.90263 1.86219 1.94744 1.91687 1.95993 1.87945 1.88701 1.86973 2.13946 2.09340 2.05028 2.09514 2.09363 2.09439 2.09681 2.08217 2.10418 2.12279 2.09896 2.06133 2.09557 2.07680 2.11081 2.11393 2.06651 2.10274 2.10794 2.08600 2.08924 1.91518 1.91437 1.98096 1.88477 1.88402 1.88185 1.90752 1.92896 1.97231 1.88009 1.88534 1.88693 2.08358 2.10442 2.09517 2.94317 0.84600 -1.18617 -1.12404 3.06197 1.02981 -0.99434 -3.06213 1.11504 3.05659 0.98879 -1.11722 3.12581 1.05962 -1.05751 -0.94048 -3.00666 1.15939 -3.02992 0.17761 -0.03344 -3.10910 -1.01225 1.10642 3.13005 3.12783 -1.03668 0.98695 1.02999 -3.13452 -1.11089 -0.98470 1.17468 -3.11082 1.17782 -2.94598 -0.94829 -2.97949 -0.82011 1.17758 -2.98851 0.19705 1.15637 -1.94126 -0.95219 2.23337 -1.73147 1.34263 0.31830 -2.89079 2.43835 -0.77074 -3.02562 -0.88975 1.16463 1.13387 -3.01344 -0.95906 -0.88380 1.25207 -2.97674 -0.94671 -3.02946 1.17518 -3.07968 1.12075 -0.95780 1.18295 -0.89980 -2.97835 -3.07814 0.07415 0.02067 -3.11023 3.08528 -0.04547 -0.01377 3.13866 -2.99797 -0.91739 1.10791 1.15453 -3.04807 -1.02277 -0.87828 1.20231 -3.05558 -0.01197 3.13610 3.11962 -0.01549 -3.14074 0.01648 0.01134 -3.11462 -0.00269 -3.13595 3.12831 -0.00495 -0.00456 3.13969 3.13055 -0.00839 0.00718 -3.13758 -3.12794 0.01049 0.01204 -3.13227 -3.13800 0.00088 0.00143 -3.13812 3.12771 -0.01183 0.00591 3.14142 -3.13244 0.00306 -0.01033 3.13731 3.12921 -0.00633 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000016 0.004826 0.000948 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.237743e-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 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 20 21 21 21 22 9 11 20 21 9 38 39 5 6 7 9 8 23 24 12 25 26 10 13 11 27 28 14 16 29 30 31 32 33 15 34 17 18 17 35 19 36 37 22 40 22 41 42 43 44 45 46 47 48 1.2685 1.4828 1.477 1.4775 1.3822 1.0197 1.0197 1.5739 1.5686 1.5529 1.5656 1.5457 1.1066 1.1095 1.5429 1.1038 1.1037 1.459 1.4042 1.5426 1.1046 1.1059 1.4539 1.4394 1.1088 1.1251 1.1056 1.1053 1.1053 1.4289 1.0926 1.4333 1.4351 1.3915 1.0955 1.3967 1.0928 1.0965 1.3943 1.0968 1.4287 1.0955 1.105 1.105 1.1213 1.1047 1.1023 1.1213 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 11 11 20 9 9 38 5 5 5 6 6 7 4 4 4 8 8 23 4 4 4 12 12 25 4 4 10 5 5 5 11 11 27 1 1 3 7 7 14 2 2 2 8 8 29 6 6 6 31 31 32 7 7 15 10 10 17 13 13 17 10 10 19 14 14 15 14 14 22 16 16 22 2 2 2 42 42 43 2 2 2 45 45 46 18 18 19 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 20 21 21 38 39 39 6 7 9 7 9 9 8 23 24 23 24 24 12 25 26 25 26 26 10 13 13 11 27 28 27 28 28 3 4 4 14 16 16 8 29 30 29 30 30 31 32 33 32 33 33 15 34 34 17 18 18 17 35 35 19 36 36 15 37 37 22 40 40 22 41 41 42 43 44 43 44 44 45 46 47 46 47 47 19 48 48 111.6618 113.2925 111.5684 121.2993 118.539 119.6468 109.7313 112.0961 104.8075 110.211 109.0854 110.7521 115.0796 108.6668 109.0081 108.1434 108.9037 106.719 114.5658 107.873 108.9449 110.6776 108.5714 105.842 121.2582 120.7439 117.9519 110.9032 109.8984 110.6587 110.4159 108.0742 106.7944 121.3614 123.4739 115.0478 119.2096 123.6489 117.1388 113.3022 107.2271 111.4751 108.8831 109.0033 106.6974 111.5787 109.8256 112.3059 107.6816 108.1189 107.1229 122.5807 119.9433 117.4732 120.0429 119.9553 120.0008 120.137 119.3004 120.561 121.6252 120.2575 118.1116 120.0669 118.9909 120.9421 121.1182 118.4014 120.4801 120.7753 119.5198 119.7048 109.732 109.69 113.5 107.9852 107.9435 107.8246 109.2936 110.5232 113.0043 107.7177 108.0233 108.1126 119.3803 120.5747 120.0441 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 20 20 20 21 21 21 11 11 11 21 21 21 11 11 11 20 20 20 38 38 39 39 6 6 6 7 7 7 9 9 9 5 5 5 7 7 7 9 9 9 5 5 6 6 9 9 5 5 6 6 7 7 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 4 4 13 13 4 4 10 10 5 5 5 27 27 27 28 28 28 7 7 16 16 7 7 14 14 7 7 34 34 10 10 18 18 10 10 17 17 13 13 35 35 10 10 36 36 14 14 40 40 16 16 41 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 11 11 11 11 11 11 20 20 20 20 20 20 21 21 21 21 21 21 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 22 22 22 22 22 22 22 8 29 30 8 29 30 42 43 44 42 43 44 45 46 47 45 46 47 1 4 1 4 8 23 24 8 23 24 8 23 24 12 25 26 12 25 26 12 25 26 10 13 10 13 10 13 1 3 1 3 1 3 11 27 28 11 27 28 11 27 28 31 32 33 31 32 33 31 32 33 14 16 14 16 15 34 15 34 2 29 30 2 29 30 2 29 30 17 18 17 18 19 36 19 36 17 35 17 35 15 37 15 37 22 40 22 40 14 37 14 37 22 41 22 41 19 48 19 48 18 48 18 168.6345 48.47 -67.9684 -64.3787 175.4569 59.0184 -56.9836 -175.4576 63.8708 175.1003 56.6263 -64.0452 179.1068 60.7257 -60.5775 -53.8572 -172.2383 66.4584 -173.6558 10.1447 -1.9179 -178.1175 -57.9279 63.4719 179.419 179.2704 -59.3298 56.6173 59.0804 -179.5198 -63.5726 -56.4583 67.2762 -178.2709 67.4515 -168.814 -54.3611 -170.7514 -47.0169 67.436 -171.2268 11.2901 66.2433 -111.2397 -54.5604 127.9565 -99.116 76.9933 18.3345 -165.5561 139.8035 -44.0871 -173.3678 -50.9995 66.7027 64.9486 -172.683 -54.9808 -50.6589 71.7094 -170.5883 -54.2229 -173.5494 67.36 -176.4457 64.2279 -54.8627 67.7934 -51.533 -170.6236 -176.3755 4.2323 1.1756 -178.2166 176.7857 -2.5885 -0.7786 179.8472 -171.7989 -52.5813 63.4563 66.1342 -174.6482 -58.6106 -50.339 68.8786 -175.0838 -0.6849 179.6835 178.7465 -0.885 -179.9496 0.9383 0.6466 -178.4655 -0.1578 -179.6937 179.231 -0.305 -0.2551 179.8861 179.3762 -0.4825 0.4115 -179.7704 -179.2202 0.5979 0.6844 -179.4596 -179.7855 0.0704 0.0829 -179.7952 179.2134 -0.6648 0.3364 179.9946 -179.478 0.1802 -0.5903 179.7497 179.2876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.2160999999998 AuxInfo=1/0/N:12,20,21,6,22,19,15,8,18,17,16,13,5,11,14,10,7,9,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,22.1/rA:48O1NNCCCC3CC3C3CCC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s3s4;s7;s2s8;s6;s7;s10;s13;s10;s14s15;s14;s16;s2;s2;s18s19;s5;s5;s6;s6;s8;s8;s11;s11;s12;s12;s12;s13;s15;s16;s17;s3;s3;s18;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.313658 0.000000 2.258257 5.859184 0.000000 2.449042 5.063309 2.513127 0.000000 3.291194 3.835018 3.096121 1.553229 0.000000 2.781268 5.330341 3.795835 1.550758 2.555471 0.000000 3.577296 6.371411 2.907454 1.528571 2.564768 2.515307 0.000000 3.278951 2.478868 3.761102 2.585145 1.533433 3.036946 3.941487 0.000000 1.221308 5.263639 1.394870 1.550770 2.468056 2.515973 2.521080 2.969875 0.000000 3.888701 7.632374 3.274710 2.590959 3.913383 3.188451 1.446732 5.161540 3.035072 0.000000 4.632787 1.501678 4.742956 3.929787 2.529906 4.513266 5.088784 1.538635 4.274416 6.410446 0.000000 4.292468 5.725675 5.056684 2.570137 3.103303 1.522876 3.030585 3.687406 3.903264 3.803440 4.925541 0.000000 4.786940 6.594298 3.786994 2.519993 2.844190 3.507377 1.378067 4.369350 3.651992 2.431484 5.196071 3.537929 0.000000 5.258548 8.828023 4.315949 3.881184 5.017064 4.499199 2.470862 6.391154 4.358327 1.421940 7.520885 4.835319 2.799477 0.000000 5.964348 7.959856 4.738795 3.846415 4.252312 4.732031 2.448886 5.782838 4.823276 2.827789 6.532071 4.625031 1.423200 2.423790 0.000000 3.400902 7.952095 3.402396 3.033159 4.554557 3.229602 2.538334 5.503087 2.970468 1.432904 6.902615 4.155230 3.766902 2.439709 4.257856 0.000000 6.157109 8.956952 4.950640 4.368559 5.142834 5.133763 2.840895 6.641182 5.102303 2.472554 7.558286 5.178086 2.421065 1.431161 1.368680 3.759883 0.000000 6.018044 10.084481 5.188995 5.062265 6.325342 5.516092 3.786717 7.622333 5.292318 2.472738 8.820745 5.920168 4.231668 1.432210 3.725932 2.800426 2.477055 0.000000 4.466651 9.282852 4.431619 4.404115 5.918551 4.503830 3.788208 6.851205 4.193647 2.448200 8.253217 5.338082 4.878700 2.807646 5.070663 1.372294 4.238344 2.417186 0.000000 6.758490 1.494583 7.078406 6.323947 4.944624 6.656651 7.507230 3.793021 6.615425 8.842798 2.456830 6.867516 7.518714 9.950256 8.807527 9.289438 9.917327 11.263666 10.636869 0.000000 5.052576 1.493269 5.759250 5.482990 4.496704 5.784767 6.884823 3.056778 5.255183 7.996549 2.472338 6.493894 7.319153 9.262963 8.698243 8.108186 9.561735 10.413895 9.363080 2.447763 0.000000 5.699848 10.284604 5.237317 5.271474 6.698507 5.523937 4.290450 7.818244 5.229740 2.844620 9.137428 6.134350 5.074058 2.435984 4.858845 2.427629 3.733849 1.371092 1.423591 11.568399 10.459488 0.000000 4.268909 4.109028 4.076842 2.181289 1.109849 2.828203 2.787140 2.164128 3.445273 4.212128 2.831562 2.785373 2.648258 5.153521 3.991845 5.039184 5.051999 6.530531 6.390513 5.021658 5.063937 7.048295 0.000000 3.681194 4.124437 2.789449 2.185422 1.108233 3.511342 2.792362 2.172738 2.699574 4.102613 2.672731 4.105043 2.824857 5.044369 4.097286 4.875590 5.030434 6.361579 6.182224 5.073561 4.690899 6.836598 1.774060 0.000000 2.560598 4.684370 4.077416 2.181512 2.778115 1.111401 3.474313 2.648658 2.703394 4.171872 4.139454 2.174200 4.442575 5.534413 5.743034 4.019144 6.196552 6.507054 5.245454 6.081960 5.008240 6.394453 3.189798 3.784152 0.000000 2.791158 6.306364 3.963334 2.186564 3.511888 1.110887 2.769255 4.015993 2.724623 2.898970 5.530537 2.167702 3.959006 4.201283 4.990825 2.518506 5.095518 4.978886 3.645480 7.680448 6.608204 4.767064 3.854997 4.345212 1.758554 0.000000 2.540996 2.793433 3.316776 2.763084 2.191003 3.231064 4.214872 1.109330 2.538473 5.234717 2.183380 4.242684 4.890937 6.541973 6.283472 5.333166 6.980548 7.654418 6.613548 4.220514 2.786768 7.687051 3.090738 2.629845 2.674158 4.002485 0.000000 3.601684 2.617453 4.549195 2.917488 2.184309 2.772892 4.305837 1.110423 3.505059 5.464586 2.175385 3.193400 4.791691 6.732359 6.205737 5.700253 7.036348 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4.462676 5.999375 4.568244 3.828877 6.973571 4.312202 2.476100 8.386343 5.525284 4.928376 2.836978 5.120158 1.396665 4.270064 2.437186 0.000000 6.827537 1.477007 7.117552 6.392643 4.969437 6.748023 7.556910 3.829559 6.681226 8.925742 2.448908 6.787564 7.536843 10.045772 8.822085 9.407326 9.978202 11.377852 10.791467 0.000000 5.116056 1.477460 5.822452 5.550859 4.510678 5.874263 6.951560 3.058422 5.325482 8.114242 2.472694 6.419884 7.360038 9.414671 8.756335 8.253315 9.678748 10.596250 9.560660 2.443124 0.000000 5.924106 10.472166 5.428385 5.340551 6.793573 5.552788 4.340872 7.948819 5.395510 2.882469 9.280810 6.272479 5.125514 2.464147 4.910809 2.456365 3.765522 1.394333 1.428670 11.717979 10.670311 0.000000 4.294898 4.121500 4.070568 2.194725 1.106613 2.817204 2.818119 2.163118 3.461910 4.244177 2.802909 2.710228 2.709583 5.202181 4.045364 5.081648 5.105739 6.573526 6.449069 5.024325 5.049033 7.105219 0.000000 3.731393 4.137724 2.794963 2.201353 1.109543 3.528984 2.803077 2.175212 2.726274 4.153610 2.700106 4.080526 2.826875 5.148161 4.144440 4.914056 5.129483 6.482215 6.268547 5.070713 4.694260 6.960589 1.778235 0.000000 2.479679 4.906962 4.015764 2.177505 2.836093 1.103795 3.493267 2.768831 2.650695 4.151977 4.258945 2.191221 4.522239 5.525162 5.798199 4.000359 6.211030 6.466147 5.216367 6.290858 5.166563 6.348718 3.252183 3.830935 0.000000 2.985629 6.483869 4.026222 2.191489 3.524123 1.103681 2.740200 4.112474 2.835742 2.857836 5.602225 2.164061 3.939479 4.129441 4.934910 2.586779 5.009860 4.898378 3.690830 7.817487 6.795409 4.733305 3.806277 4.362757 1.761136 0.000000 2.585951 2.847547 3.303113 2.819469 2.184419 3.341981 4.270266 1.104635 2.569730 5.336634 2.188342 4.248362 4.931229 6.678554 6.344323 5.454369 7.089794 7.813059 6.779315 4.247736 2.806452 7.866190 3.080168 2.588431 2.826918 4.197713 0.000000 3.569024 2.691617 4.527905 2.951610 2.195113 2.813602 4.366550 1.105947 3.500572 5.531434 2.159051 3.115279 4.877494 6.816209 6.285399 5.783424 7.118186 8.008101 7.130715 4.015324 3.308827 8.151252 2.475551 3.095910 2.293664 3.853509 1.774629 0.000000 5.437271 2.098107 5.416447 4.238093 2.713278 4.733253 5.191056 2.171723 4.936287 6.617453 1.108808 4.641621 5.032981 7.631948 6.299080 7.300355 7.475782 9.005222 8.696268 2.575033 3.400970 9.476823 2.517300 2.906868 4.621527 5.826423 3.092697 2.539574 0.000000 4.870314 2.164745 4.526300 4.239267 2.810316 5.125323 5.235617 2.185394 4.389481 6.573611 1.125103 5.534640 5.235429 7.643251 6.515932 7.135544 7.599666 8.960056 8.503076 2.802754 2.760456 9.343038 3.228792 2.503256 4.932745 6.121699 2.513993 3.088323 1.792255 0.000000 4.948340 6.393683 5.270419 2.854010 3.364229 2.203932 2.831425 4.286786 4.333320 3.539660 5.355037 1.105559 3.087255 4.285307 3.925962 4.223335 4.441482 5.385981 5.315955 7.412361 7.223782 5.827707 2.835045 4.209343 3.116825 2.575441 4.962180 3.970632 5.066886 5.970096 0.000000 4.896703 6.305723 5.954418 3.559261 4.098147 2.181477 4.103989 4.443444 4.732771 4.639215 5.617474 1.105302 4.703765 5.596819 5.649287 4.824459 6.033424 6.494502 5.831504 7.427024 7.004491 6.602541 3.770413 5.146913 2.557023 2.443713 4.988720 3.736748 5.474112 6.445450 1.785006 0.000000 4.703080 4.857919 5.390368 2.965366 2.811287 2.212857 3.707006 3.130169 4.308280 4.746143 4.052365 1.105339 3.984770 5.748855 5.135889 5.263228 5.899175 6.923493 6.504815 5.860433 5.773533 7.253018 2.245306 3.846666 2.535590 3.099291 3.955939 2.527236 3.757494 4.893497 1.790002 1.778448 0.000000 5.142565 5.914302 4.076482 2.771095 2.452118 3.800195 2.167240 3.936603 3.980784 3.454350 4.467728 3.737585 1.092560 3.918752 2.162402 4.710164 3.412571 5.353745 5.922607 6.666903 6.760496 6.202028 2.038905 2.305796 4.608611 4.417875 4.604599 4.438235 4.139770 4.474759 3.241169 4.805863 3.705838 0.000000 7.037166 8.350470 5.638938 4.755839 4.872844 5.640665 3.460961 6.390427 5.822351 3.954034 6.895529 5.436494 2.184977 3.446621 1.095500 5.391210 2.164806 4.645956 6.190412 8.995815 9.201318 5.886974 4.453636 4.609596 6.633947 5.897086 6.983554 6.850026 6.485035 6.791084 4.553287 6.329605 5.653248 2.469133 0.000000 2.575958 7.441586 3.044298 2.722360 4.262292 2.806788 2.811642 4.992045 2.373833 2.202574 6.462345 4.117739 4.197404 3.470816 4.974550 1.092758 4.692505 3.919421 2.140811 8.809794 7.467583 3.432915 4.882710 4.678447 3.248204 2.109732 4.715501 5.126538 6.886415 6.657866 4.264831 4.540446 4.962403 4.938321 6.053829 0.000000 7.402833 10.092883 6.083867 5.531281 6.281693 6.212446 3.980179 7.808434 6.309863 3.488307 8.661023 6.260586 3.446574 2.186303 2.169644 4.653817 1.096480 2.697267 4.888690 10.961283 10.739686 4.088178 6.111310 6.143151 7.275773 6.008526 8.175111 8.188728 8.444561 8.586585 5.339500 6.938677 6.866631 4.322601 2.512248 5.631235 0.000000 3.228666 6.276689 1.019700 2.639613 3.122572 4.119372 2.540987 4.120050 2.101116 3.043516 5.014422 5.208519 3.131875 3.953277 4.013541 3.496160 4.360754 4.968505 4.591622 7.356150 6.357807 5.243155 3.941364 2.601768 4.547504 4.364813 3.886171 4.939150 5.457878 4.640185 5.188031 6.157845 5.497152 3.473621 4.789823 3.438070 5.309504 0.000000 2.536688 6.340398 1.019684 3.430194 3.975516 4.612179 3.870566 4.409174 2.072907 4.122650 5.371424 5.984534 4.759959 5.202934 5.707629 3.954976 5.899969 5.951397 4.889344 7.536984 6.013850 5.831127 5.006927 3.633225 4.673963 4.752206 3.737859 5.181073 6.101558 4.996122 6.230443 6.791130 6.287370 5.062096 6.536102 3.507248 6.836851 1.763007 0.000000 7.316482 11.142717 6.330611 6.086110 7.279832 6.510740 4.692295 8.668725 6.488686 3.485052 9.804187 6.877205 4.878548 2.181705 4.074418 3.924137 2.687736 1.096779 3.439101 12.223669 11.556384 2.167604 7.356589 7.287676 7.488376 5.915114 8.796208 8.956446 9.797259 9.787063 6.129457 7.332558 7.745069 5.944350 4.779704 5.016169 2.434267 5.807892 6.879480 0.000000 4.771536 9.883016 5.001805 5.089181 6.645225 5.035285 4.710861 7.443391 4.711905 3.462749 8.906932 6.096448 5.906767 3.932446 6.191446 2.158369 5.365475 3.427220 1.095495 11.258733 9.836998 2.189137 7.177804 6.965831 5.501386 4.078806 7.125951 7.541072 9.308482 9.052343 6.036417 6.278294 7.088525 6.855692 7.269015 2.451386 5.965663 5.239694 5.190110 4.343247 0.000000 7.262299 2.122446 7.471579 6.458748 4.981479 6.755567 7.501203 4.051873 6.993253 8.915544 2.677068 6.553701 7.326230 9.948693 8.543451 9.521315 9.762024 11.319022 10.915992 1.105044 3.397833 11.757948 4.791472 5.133050 6.421517 7.853140 4.710672 4.137711 2.319724 3.156073 7.087320 7.185725 5.543290 6.384999 8.620756 9.010952 10.704059 7.601983 8.011101 12.112623 11.457229 0.000000 7.461615 2.121865 7.971488 7.246867 5.901309 7.458706 8.492351 4.631211 7.465644 9.828616 3.403517 7.490686 8.548666 10.997698 9.856824 10.219675 10.988239 12.304630 11.589633 1.104980 2.668581 12.578083 5.974940 6.080808 6.885305 8.505355 4.939546 4.654799 3.586351 3.812910 8.198990 8.018933 6.554971 7.704086 10.055374 9.553157 11.986184 8.292499 8.329859 13.179231 11.991270 1.787779 0.000000 7.146757 2.181650 7.135030 6.739732 5.271656 7.319049 7.809382 4.278659 6.912810 9.182584 2.795801 7.464320 7.707860 10.249456 8.939477 9.715284 10.119994 11.590905 11.092848 1.121284 2.792107 11.975920 5.406400 5.133764 6.927980 8.375565 4.592373 4.707861 2.987923 2.685949 8.006559 8.201097 6.584333 6.814978 9.056488 9.158812 11.073850 7.306479 7.483161 12.405861 11.588204 1.800517 1.799105 0.000000 5.983555 2.117016 6.866600 6.544806 5.536270 6.716733 7.980544 4.039581 6.317058 9.126102 3.417726 7.189704 8.403964 10.447864 9.806163 9.206221 10.731588 11.613583 10.493466 2.640967 1.104686 11.643584 6.004979 5.777211 5.921934 7.619236 3.806929 4.092853 4.206790 3.769169 8.053533 7.665244 6.501596 7.788928 10.240750 8.374471 11.796521 7.439867 7.010847 12.587695 10.713386 3.639648 2.385564 3.075428 0.000000 4.202319 2.130667 5.228666 4.970953 4.199933 5.179451 6.450752 2.725698 4.596923 7.494673 2.747589 5.898419 7.051803 8.858430 8.469753 7.479431 9.269513 9.960778 8.742790 3.399303 1.102255 9.920585 4.872031 4.519123 4.372609 6.011099 2.189437 2.877580 3.757587 3.133350 6.767365 6.422702 5.401101 6.595913 9.032378 6.621512 10.352325 5.890662 5.383464 10.962498 8.941189 4.229446 3.646720 3.825266 1.782252 0.000000 5.315313 2.176036 5.660857 5.824849 4.759890 6.404136 7.124978 3.498597 5.429823 8.273888 2.792707 7.066429 7.478352 9.527540 8.828411 8.445912 9.754419 10.705025 9.735069 2.804359 1.121320 10.806607 5.397291 4.685300 5.786826 7.296208 3.115141 4.032811 3.765887 2.607733 7.781228 7.753103 6.470715 6.877844 9.242010 7.700790 10.791751 6.151477 5.734939 11.640659 10.029253 3.821245 3.139375 2.690669 1.801169 1.800228 0.000000 6.818733 11.522966 6.384481 6.407866 7.877472 6.549624 5.436281 9.002568 6.383753 3.977810 10.352558 7.256875 6.193673 3.459733 5.882697 3.443882 4.649849 2.167472 2.192739 12.786745 11.676621 1.095416 8.195652 8.040863 7.302938 5.665574 8.879283 9.183563 10.565241 10.409883 6.814878 7.501035 8.267057 7.276369 6.807696 4.325809 4.785207 6.226590 6.691347 2.507862 2.519970 12.840736 13.633723 13.045492 12.635662 10.895007 11.806890 0.000000 0.5947995 0.1407977 0.1294091 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= 257 258 258 259 259 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 85618 LenC2= 14810 LenP2D= 46439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.61D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 257 258 258 258 259 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -922.648859399455 -922.805215897070 -0.156356497615 -922.952416410752 -0.147200513682 -920.259606324304 2.692810086449 -922.734737703438 -2.475131379134 -923.075712519892 -0.340974816454 -923.090810578338 -0.015098058446 -923.095251858431 -0.004441280093 -923.096043777040 -0.000791918610 -923.096058186420 -0.000014409380 -923.096468531087 -0.000410344667 -923.096466057007 0.000002474081 -923.096469797722 -0.000003740716 -923.096469758957 0.000000038765 -923.096469885230 -0.000000126273 -923.096469893813 -0.000000008583 -923.096469893950 -0.000000000137 -923.096469893947 0.000000000003 -923.096469893967 -0.000000000020 -923.096469894 19 9.191012748974e+02 -5.803073732512e+03 2.132727271625e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.37530678e-01 1.09048125e+00 8.69697955e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 7 7 6 6 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 0.020433279 -0.061791054 -0.017894735 0.005746137 0.009781481 0.016544247 0.000249558 0.004860165 -0.007845284 -0.004001824 -0.003426402 0.002340457 0.000128628 0.003966328 -0.001207218 0.004000316 -0.014145905 -0.003060916 0.003291020 -0.011142863 0.001329725 0.000384605 -0.002275501 0.000005415 -0.016535268 0.044637950 0.025803999 0.008356846 -0.005685051 -0.003036946 0.003528220 -0.006852124 -0.016532189 -0.001163086 0.002292806 -0.004633303 0.000361819 0.018364472 0.001316950 -0.014753077 0.010464622 0.002503706 0.012994584 0.010633915 -0.002221561 0.019497559 -0.000103276 -0.002756684 -0.014064401 -0.007414677 0.002188347 0.002094629 0.014975000 0.000933278 -0.013498047 -0.008328414 0.001174829 -0.003330724 -0.007775138 -0.014747970 -0.004935756 -0.003526665 -0.017242333 -0.005107927 -0.016042407 -0.000251234 0.002297555 -0.001982301 0.000709148 -0.000375697 -0.000050628 0.000587154 -0.003725338 0.002606592 0.001136466 0.004448015 0.004638832 -0.001844607 -0.001310753 0.003485372 0.000432016 0.002534020 0.003848138 0.002730275 0.000916165 -0.002599677 -0.000230587 0.001022254 -0.000482636 0.005978533 -0.004032752 0.003066748 0.000119508 0.000278666 -0.002956697 -0.004545994 0.005140184 0.003541174 -0.000599535 0.001210332 -0.001061323 0.001428036 -0.000591599 0.004479224 0.000258512 -0.003646393 -0.000462241 0.004358785 -0.004340872 0.002641138 0.000903651 -0.004422577 0.013836455 -0.000477093 0.003130920 -0.010015825 0.003797770 -0.003846603 0.003079380 0.000691356 0.000852831 -0.003893806 -0.000745773 -0.001134398 0.002478781 -0.000502946 0.002168606 -0.001415534 0.000251466 0.000239656 0.002589434 0.011149758 0.002510144 -0.000235254 -0.000395761 0.000635316 -0.000451410 0.000831465 0.001069584 0.004941722 0.010709694 -0.004704355 -0.001092922 0.000558124 0.061791054 0.009463605 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -923.109120039768 -923.109170848206 -0.000050808438 -923.109169558669 0.000001289537 -923.109692542907 -0.000522984238 -923.109693177089 -0.000000634182 -923.109692962843 0.000000214246 -923.109693453792 -0.000000490949 -923.109693496318 -0.000000042526 -923.109693496933 -0.000000000615 -923.109693497566 -0.000000000633 -923.109693497581 -0.000000000015 -923.109693497584 -0.000000000003 -923.109693498 12 9.182707451172e+02 -5.762033821075e+03 2.112671281887e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.731333 -14.019143 -13.981658 -10.001245 -9.929224 -9.923176 -9.922029 -9.920255 -9.912080 -9.910584 -9.909728 -9.909355 -9.908879 -9.908265 -9.907742 -9.904103 -9.903949 -9.900421 -9.899739 -9.885193 -9.883022 -9.875872 -0.944145 -0.827492 -0.826717 -0.798682 -0.757701 -0.739733 -0.703003 -0.682677 -0.674336 -0.658670 -0.637247 -0.627978 -0.603962 -0.567310 -0.562255 -0.550998 -0.541628 -0.535821 -0.506907 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22.598870 22.604564 22.628504 22.656818 22.671139 22.693160 22.702521 22.711873 22.742773 22.761830 22.785214 22.802646 31.482804 31.541259 41.606183 29.116900 22.045186 22.050058 15.956820 15.957735 15.954632 15.953437 15.953326 15.958554 15.954549 15.954242 15.954756 15.954835 15.953758 15.955067 15.957696 15.953300 15.957670 15.956697 15.957008 15.956240 15.957152 2.475856 1.812226 2.035527 1.491838 1.454039 1.469920 1.507201 1.473696 1.628535 1.534263 1.536945 1.416760 1.472197 1.510502 1.428980 1.525453 1.542791 1.394615 1.372935 1.427190 1.295163 1.275942 1.409255 1.191899 0.991641 1.161794 1.213015 1.120511 1.224856 1.324659 1.163119 1.243955 1.343537 1.289491 1.190010 1.504814 1.095332 1.628343 1.068351 1.163886 1.354777 1.333976 1.254088 1.140959 1.282416 1.378438 1.358607 1.435798 1.122540 1.230043 1.159940 1.327607 1.427877 1.212961 1.710335 1.441967 1.790721 1.740223 1.651435 1.397746 1.425188 2.056910 1.534801 1.574816 1.313321 1.126942 1.174120 1.221806 1.248507 1.327097 1.354226 1.226360 1.357113 1.216776 1.230640 1.153611 1.173173 1.304595 1.124177 1.222707 1.297610 1.304661 1.272374 0.957769 1.254077 1.172610 1.380439 1.323536 1.254604 1.182139 1.470777 1.254706 1.425932 1.324101 1.239838 1.245176 1.505261 1.228277 1.248657 1.371693 1.309778 1.258452 1.445860 1.223439 1.305632 1.518437 1.413953 1.539638 1.382345 1.502863 1.608536 1.589589 1.487022 1.584174 1.588197 1.462543 1.685399 1.723367 1.380086 1.453254 1.757290 1.609116 1.628482 1.754199 1.795296 2.006568 1.731721 2.057578 2.127211 1.863902 1.832818 1.677845 2.078057 2.049597 2.059328 1.870548 2.163341 1.699326 2.203589 1.902476 1.873854 2.269056 2.044067 2.122668 2.174313 2.034000 2.036539 2.021964 1.880376 1.964413 2.773938 2.185360 2.421249 2.517350 1.862569 1.993979 2.047879 2.192618 2.359332 2.050689 1.962286 2.242168 2.086449 2.145997 2.789805 2.250218 2.521774 2.319889 2.667251 2.455721 2.526707 2.398779 1.988078 2.452999 2.315882 2.609793 2.573913 2.953209 2.681960 2.647208 2.558364 2.891056 2.996415 2.988752 3.030055 2.964947 3.020397 3.058089 2.879572 2.871451 2.807975 2.947876 2.841593 2.562948 2.690591 2.838906 2.910445 2.932792 2.644488 2.841736 2.719200 2.692949 2.678567 2.647405 2.697275 2.645999 2.727087 2.618953 2.642052 2.614342 2.761567 2.711864 2.862725 2.710616 2.964662 3.022711 2.917480 3.065778 2.873446 2.874320 3.100315 3.227028 3.255310 3.075181 2.938890 3.632580 3.181856 5.251789 57.409757 57.406182 57.398572 57.390385 57.405829 57.404583 57.408955 57.402394 57.401350 57.408116 57.394727 57.405010 57.394994 57.389786 57.394236 57.405632 57.396694 57.392082 57.380498 80.074036 80.072065 105.840207 9.182707451172D+02 PT7220.200S Wed Nov 8 18:27:22 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O N N C C 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 -0.216848 -0.083551 -0.618539 0.155900 -0.504631 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0.16398 0.24938 1.17431 0.81431 0.73463 0.68089 0.85912 0.88073 0.93092 0.15361 0.17182 0.21642 1.17429 0.81434 0.73329 0.69423 0.94475 0.84079 0.89067 0.22431 0.12787 0.18475 1.17440 0.81413 0.75348 0.54235 0.93214 0.92276 0.75291 0.12103 -0.00921 0.24408 0.51581 0.27075 0.51358 0.28155 0.51190 0.23258 0.51724 0.25315 0.51544 0.23329 0.51229 0.26259 0.51658 0.27773 0.51025 0.32080 0.51058 0.25681 0.51047 0.26994 0.51295 0.26853 0.52026 0.22419 0.51642 0.25628 0.51655 0.21418 0.51581 0.24339 0.48911 0.17438 0.48871 0.18452 0.51616 0.24536 0.51619 0.25105 0.51394 0.26261 0.51332 0.26520 0.50878 0.30793 0.51337 0.26966 0.51496 0.23878 0.50823 0.31022 0.51598 0.25348 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O N N C C 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 -0.256820 -0.074942 -0.605981 0.140472 -0.483825 -0.463629 0.320477 -0.436431 0.112782 0.146945 -0.360489 -0.729574 -0.414719 0.397882 -0.282916 -0.348444 -0.472522 -0.441080 -0.309228 -0.616758 -0.629284 -0.248080 0.213446 0.204869 0.255512 0.229610 0.251272 0.225127 0.205685 0.168952 0.232609 0.219596 0.218522 0.255549 0.227302 0.269271 0.240801 0.336511 0.326770 0.238484 0.232760 0.223444 0.221481 0.183283 0.216970 0.246262 0.181546 0.230533 0.00000 -4.51659959e-01 1.16328013e+00 8.98253383e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1480 2.9568 2.2831 3.9081 -122.3594 -133.6308 -131.1267 4.8093 2.1596 -0.3580 6.6796 -4.5919 -2.0877 4.8093 2.1596 -0.3580 -100.3373 35.3994 29.7131 -48.8040 4.2329 27.0452 -14.3227 -14.5855 2.2540 -6.1067 -8435.2516 -1663.6489 -844.0162 3.1851 108.8530 34.8449 64.0686 74.6393 21.6089 -1692.1795 -1829.6605 -439.6574 9.9484 -1.3958 5.2240 0 -923.1096935 3.337E-9 1.818E-5 4.9661055,-3.4139413,-1.5521642,3.5755872,1.6056078,-0.2661578 C01 [X(C19H26N2O1)] -0.45166 1.1632801 0.8982534 @ -0.000004934 -0.000023306 -0.000023522 -0.000002906 0.000005656 -0.000068277 0.000031443 -0.000041398 0.000044171 -0.000005749 0.000013329 -0.000035466 0.000010516 -0.000013606 0.000001435 -0.000022963 0.000005703 -0.000008172 -0.000012559 -0.000030779 -0.000017510 0.000006024 -0.000017685 0.000014592 -0.000019029 0.000065579 0.000044075 0.000003968 0.000002785 -0.000002258 -0.000034547 0.000015024 0.000041624 0.000000741 0.000010107 -0.000008067 -0.000031126 0.000033431 -0.000002328 -0.000019369 0.000022388 -0.000002040 0.000011920 -0.000039487 0.000009445 -0.000024426 0.000003417 0.000002857 0.000021649 -0.000013619 -0.000017121 0.000011956 -0.000021455 -0.000003299 -0.000014632 0.000032249 0.000008841 0.000012259 0.000025213 0.000002463 0.000020463 -0.000054340 0.000028507 0.000029914 0.000007313 -0.000010347 0.000011221 -0.000004722 -0.000023109 -0.000007283 -0.000003970 -0.000016496 0.000004054 0.000000578 0.000005487 0.000016177 0.000002488 0.000001205 0.000001031 0.000012828 -0.000010843 0.000006370 0.000008870 0.000000913 0.000007376 0.000005205 -0.000001230 0.000007242 0.000005126 -0.000008532 0.000018052 -0.000011566 -0.000002202 0.000003438 0.000005629 0.000018917 -0.000000227 -0.000001640 0.000019680 -0.000007996 -0.000006021 0.000010594 -0.000001285 -0.000009563 -0.000017936 -0.000026950 0.000000447 0.000015887 0.000013095 -0.000002823 0.000000371 -0.000011748 -0.000008835 -0.000018428 -0.000008535 0.000024254 -0.000014025 0.000005140 -0.000007226 -0.000006400 0.000000226 0.000006821 -0.000007056 -0.000002727 -0.000016657 0.000014714 -0.000012537 -0.000005744 0.000011318 0.000003364 -0.000007395 0.000000147 -0.000011097 0.000009442 0.000011375 0.000010601 0.000012723 0.000009031 0.000003305 -0.000002983 0.000006278 0.000011080 0.000008217 0.000000735 272.2160999999998 AuxInfo=1/0/N:12,20,21,6,22,19,15,8,18,17,16,13,5,11,14,10,7,9,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,22.1/rA:48O1NNCCCC3CC3C3CCC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s3s4;s7;s2s8;s6;s7;s10;s13;s10;s14s15;s14;s16;s2;s2;s18s19;s5;s5;s6;s6;s8;s8;s11;s11;s12;s12;s12;s13;s15;s16;s17;s3;s3;s18;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000201733 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H26N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2160999999998 0 1 AuxInfo=1/0/N:12,20,21,6,22,19,15,8,18,17,16,13,5,11,14,10,7,9,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,22.1/rA:48O1NNCCCC3CC3C3CCC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s3s4;s7;s2s8;s6;s7;s10;s13;s10;s14s15;s14;s16;s2;s2;s18s19;s5;s5;s6;s6;s8;s8;s11;s11;s12;s12;s12;s13;s15;s16;s17;s3;s3;s18;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7404.inp" -scrdir="/scratch/" chk=000201733-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 000201733 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 14 14 12 12 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000336 0.000085 0.105511 0.024966 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.633587e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1807.9820462446 272 632 272 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2160999999998 AuxInfo=1/0/N:12,20,21,6,22,19,15,8,18,17,16,13,5,11,14,10,7,9,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,22.1/rA:48O1NNCCCC3CC3C3CCC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s3s4;s7;s2s8;s6;s7;s10;s13;s10;s14s15;s14;s16;s2;s2;s18s19;s5;s5;s6;s6;s8;s8;s11;s11;s12;s12;s12;s13;s15;s16;s17;s3;s3;s18;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.400605 0.000000 2.311843 5.919847 0.000000 2.500247 5.156298 2.488800 0.000000 3.325835 3.875399 3.089351 1.573941 0.000000 2.838589 5.447478 3.802092 1.568571 2.569964 0.000000 3.674596 6.453482 2.891392 1.552852 2.593721 2.560226 0.000000 3.299251 2.527499 3.767548 2.632289 1.545705 3.091145 3.996588 0.000000 1.268517 5.351517 1.382200 1.565649 2.487595 2.552974 2.566221 2.997732 0.000000 4.037920 7.751442 3.334830 2.625147 3.962213 3.221202 1.459029 5.241492 3.128560 0.000000 4.695501 1.482814 4.809285 3.978179 2.543714 4.545179 5.132181 1.542648 4.340941 6.487703 0.000000 4.344209 5.673016 5.088577 2.617834 3.062953 1.542855 3.172916 3.625973 3.957953 3.953075 4.797559 0.000000 4.894939 6.649589 3.774752 2.571459 2.885579 3.580629 1.404181 4.427833 3.708972 2.453793 5.222667 3.701370 0.000000 5.464160 8.964148 4.475791 3.947355 5.098721 4.525781 2.512594 6.499755 4.512782 1.453932 7.625959 4.962226 2.827001 0.000000 6.110174 8.016604 4.800712 3.904567 4.307413 4.781726 2.484850 5.850999 4.920629 2.858837 6.571487 4.763074 1.428928 2.447199 0.000000 3.537581 8.105046 3.410963 3.066539 4.604925 3.305156 2.555040 5.594494 3.033898 1.439449 6.997215 4.359012 3.800217 2.468854 4.295749 0.000000 6.345908 9.059599 5.093115 4.435061 5.221369 5.160287 2.883738 6.737563 5.243669 2.500955 7.642240 5.294794 2.444278 1.433274 1.391454 3.788969 0.000000 6.244606 10.239658 5.392752 5.125736 6.411002 5.525656 3.826722 7.738539 5.463758 2.501445 8.942484 6.028102 4.262109 1.435120 3.754857 2.827439 2.484112 0.000000 4.652389 9.473302 4.533261 4.462677 5.999376 4.568244 3.828877 6.973570 4.312202 2.476100 8.386342 5.525284 4.928375 2.836978 5.120158 1.396666 4.270064 2.437186 0.000000 6.827537 1.477007 7.117552 6.392642 4.969437 6.748023 7.556910 3.829559 6.681226 8.925742 2.448908 6.787564 7.536843 10.045771 8.822085 9.407326 9.978202 11.377852 10.791467 0.000000 5.116055 1.477460 5.822453 5.550859 4.510678 5.874263 6.951560 3.058422 5.325482 8.114242 2.472694 6.419885 7.360038 9.414671 8.756335 8.253316 9.678748 10.596250 9.560661 2.443124 0.000000 5.924106 10.472166 5.428384 5.340551 6.793573 5.552788 4.340871 7.948818 5.395509 2.882469 9.280809 6.272479 5.125513 2.464147 4.910809 2.456364 3.765522 1.394334 1.428669 11.717978 10.670311 0.000000 4.294898 4.121500 4.070568 2.194725 1.106613 2.817204 2.818120 2.163118 3.461910 4.244177 2.802909 2.710229 2.709583 5.202181 4.045365 5.081648 5.105739 6.573527 6.449069 5.024324 5.049032 7.105219 0.000000 3.731394 4.137724 2.794963 2.201353 1.109543 3.528985 2.803078 2.175212 2.726274 4.153611 2.700106 4.080527 2.826876 5.148162 4.144441 4.914056 5.129483 6.482216 6.268547 5.070713 4.694260 6.960589 1.778235 0.000000 2.479680 4.906963 4.015764 2.177505 2.836093 1.103796 3.493267 2.768830 2.650695 4.151977 4.258945 2.191222 4.522239 5.525162 5.798199 4.000359 6.211030 6.466148 5.216367 6.290858 5.166563 6.348718 3.252183 3.830935 0.000000 2.985630 6.483870 4.026222 2.191490 3.524124 1.103681 2.740200 4.112475 2.835742 2.857836 5.602225 2.164062 3.939479 4.129441 4.934910 2.586779 5.009860 4.898378 3.690830 7.817487 6.795410 4.733305 3.806278 4.362758 1.761136 0.000000 2.585950 2.847548 3.303113 2.819469 2.184420 3.341982 4.270265 1.104635 2.569730 5.336634 2.188342 4.248363 4.931228 6.678554 6.344322 5.454369 7.089794 7.813059 6.779315 4.247736 2.806453 7.866190 3.080168 2.588430 2.826918 4.197713 0.000000 3.569024 2.691618 4.527905 2.951609 2.195113 2.813602 4.366550 1.105946 3.500572 5.531433 2.159051 3.115280 4.877494 6.816208 6.285399 5.783423 7.118185 8.008100 7.130715 4.015324 3.308827 8.151252 2.475550 3.095910 2.293664 3.853509 1.774629 0.000000 5.437271 2.098106 5.416447 4.238092 2.713278 4.733253 5.191056 2.171724 4.936287 6.617453 1.108807 4.641621 5.032982 7.631948 6.299081 7.300355 7.475782 9.005222 8.696268 2.575033 3.400970 9.476822 2.517300 2.906868 4.621526 5.826423 3.092697 2.539574 0.000000 4.870315 2.164746 4.526301 4.239267 2.810316 5.125323 5.235617 2.185395 4.389482 6.573612 1.125103 5.534640 5.235429 7.643252 6.515932 7.135545 7.599667 8.960057 8.503077 2.802753 2.760456 9.343039 3.228792 2.503256 4.932745 6.121700 2.513993 3.088323 1.792255 0.000000 4.948340 6.393683 5.270419 2.854010 3.364228 2.203931 2.831424 4.286785 4.333320 3.539660 5.355037 1.105558 3.087255 4.285307 3.925962 4.223334 4.441481 5.385981 5.315955 7.412361 7.223782 5.827707 2.835045 4.209343 3.116825 2.575441 4.962180 3.970631 5.066885 5.970096 0.000000 4.896703 6.305722 5.954417 3.559260 4.098147 2.181476 4.103989 4.443443 4.732771 4.639215 5.617474 1.105301 4.703765 5.596818 5.649287 4.824458 6.033423 6.494502 5.831504 7.427023 7.004491 6.602541 3.770412 5.146913 2.557022 2.443713 4.988720 3.736748 5.474112 6.445450 1.785006 0.000000 4.703080 4.857919 5.390368 2.965366 2.811287 2.212856 3.707006 3.130169 4.308280 4.746144 4.052365 1.105339 3.984771 5.748855 5.135889 5.263228 5.899175 6.923493 6.504815 5.860433 5.773533 7.253018 2.245307 3.846666 2.535590 3.099292 3.955939 2.527236 3.757494 4.893497 1.790001 1.778448 0.000000 5.142566 5.914302 4.076482 2.771095 2.452117 3.800195 2.167241 3.936603 3.980785 3.454350 4.467728 3.737584 1.092561 3.918752 2.162403 4.710164 3.412571 5.353745 5.922607 6.666903 6.760496 6.202028 2.038904 2.305796 4.608611 4.417875 4.604598 4.438234 4.139770 4.474759 3.241168 4.805862 3.705838 0.000000 7.037167 8.350470 5.638938 4.755839 4.872844 5.640665 3.460961 6.390428 5.822351 3.954034 6.895529 5.436494 2.184977 3.446621 1.095500 5.391209 2.164806 4.645956 6.190412 8.995815 9.201318 5.886974 4.453636 4.609596 6.633947 5.897087 6.983554 6.850026 6.485035 6.791084 4.553287 6.329605 5.653248 2.469133 0.000000 2.575959 7.441587 3.044298 2.722360 4.262293 2.806788 2.811641 4.992045 2.373833 2.202573 6.462345 4.117739 4.197403 3.470816 4.974549 1.092758 4.692505 3.919421 2.140810 8.809794 7.467583 3.432914 4.882710 4.678447 3.248204 2.109732 4.715501 5.126537 6.886415 6.657866 4.264831 4.540445 4.962403 4.938321 6.053829 0.000000 7.402834 10.092883 6.083867 5.531281 6.281693 6.212446 3.980179 7.808433 6.309863 3.488307 8.661022 6.260586 3.446574 2.186302 2.169644 4.653816 1.096480 2.697267 4.888690 10.961283 10.739686 4.088178 6.111310 6.143152 7.275773 6.008525 8.175111 8.188727 8.444561 8.586585 5.339500 6.938676 6.866630 4.322601 2.512248 5.631234 0.000000 3.228666 6.276689 1.019700 2.639613 3.122572 4.119372 2.540987 4.120050 2.101116 3.043516 5.014421 5.208519 3.131874 3.953277 4.013540 3.496161 4.360754 4.968506 4.591622 7.356150 6.357807 5.243155 3.941363 2.601768 4.547504 4.364813 3.886170 4.939149 5.457877 4.640185 5.188031 6.157844 5.497152 3.473621 4.789823 3.438070 5.309504 0.000000 2.536689 6.340399 1.019685 3.430194 3.975517 4.612180 3.870566 4.409174 2.072906 4.122650 5.371424 5.984535 4.759958 5.202935 5.707629 3.954976 5.899970 5.951397 4.889344 7.536985 6.013851 5.831126 5.006927 3.633225 4.673964 4.752207 3.737859 5.181073 6.101558 4.996123 6.230443 6.791130 6.287370 5.062097 6.536102 3.507249 6.836851 1.763008 0.000000 7.316482 11.142717 6.330610 6.086109 7.279832 6.510740 4.692294 8.668724 6.488686 3.485051 9.804186 6.877204 4.878547 2.181704 4.074417 3.924136 2.687735 1.096778 3.439100 12.223668 11.556384 2.167604 7.356588 7.287676 7.488375 5.915113 8.796207 8.956445 9.797259 9.787063 6.129456 7.332558 7.745069 5.944350 4.779704 5.016168 2.434267 5.807892 6.879480 0.000000 4.771537 9.883016 5.001806 5.089181 6.645226 5.035285 4.710861 7.443391 4.711905 3.462749 8.906932 6.096448 5.906767 3.932447 6.191446 2.158370 5.365475 3.427221 1.095495 11.258733 9.836998 2.189137 7.177805 6.965831 5.501386 4.078806 7.125950 7.541071 9.308482 9.052343 6.036417 6.278294 7.088525 6.855693 7.269015 2.451386 5.965663 5.239694 5.190110 4.343247 0.000000 7.262299 2.122445 7.471578 6.458748 4.981478 6.755567 7.501203 4.051874 6.993253 8.915544 2.677068 6.553701 7.326230 9.948693 8.543451 9.521315 9.762024 11.319022 10.915992 1.105044 3.397834 11.757948 4.791471 5.133050 6.421517 7.853140 4.710672 4.137711 2.319723 3.156072 7.087319 7.185724 5.543290 6.384999 8.620756 9.010952 10.704058 7.601982 8.011102 12.112622 11.457229 0.000000 7.461615 2.121865 7.971489 7.246867 5.901309 7.458706 8.492351 4.631211 7.465644 9.828616 3.403517 7.490686 8.548666 10.997697 9.856825 10.219675 10.988239 12.304630 11.589633 1.104980 2.668582 12.578083 5.974940 6.080808 6.885305 8.505355 4.939547 4.654800 3.586350 3.812910 8.198989 8.018932 6.554971 7.704086 10.055374 9.553157 11.986184 8.292499 8.329860 13.179231 11.991271 1.787779 0.000000 7.146757 2.181650 7.135030 6.739732 5.271656 7.319050 7.809382 4.278660 6.912810 9.182584 2.795801 7.464321 7.707860 10.249456 8.939477 9.715284 10.119994 11.590906 11.092848 1.121284 2.792107 11.975919 5.406400 5.133764 6.927980 8.375566 4.592373 4.707862 2.987923 2.685948 8.006558 8.201097 6.584333 6.814978 9.056488 9.158812 11.073850 7.306478 7.483161 12.405860 11.588204 1.800518 1.799105 0.000000 5.983554 2.117016 6.866601 6.544806 5.536270 6.716734 7.980544 4.039581 6.317058 9.126102 3.417726 7.189705 8.403964 10.447864 9.806163 9.206221 10.731588 11.613583 10.493466 2.640967 1.104686 11.643584 6.004978 5.777211 5.921935 7.619237 3.806930 4.092853 4.206789 3.769169 8.053533 7.665243 6.501596 7.788928 10.240750 8.374471 11.796520 7.439867 7.010848 12.587695 10.713386 3.639648 2.385564 3.075428 0.000000 4.202319 2.130667 5.228666 4.970953 4.199933 5.179452 6.450752 2.725698 4.596923 7.494673 2.747589 5.898420 7.051803 8.858430 8.469753 7.479432 9.269513 9.960779 8.742790 3.399302 1.102254 9.920585 4.872031 4.519123 4.372610 6.011100 2.189437 2.877581 3.757586 3.133350 6.767364 6.422702 5.401101 6.595912 9.032378 6.621512 10.352325 5.890662 5.383464 10.962498 8.941190 4.229446 3.646720 3.825266 1.782251 0.000000 5.315312 2.176036 5.660857 5.824849 4.759890 6.404137 7.124978 3.498597 5.429823 8.273888 2.792707 7.066430 7.478352 9.527540 8.828411 8.445912 9.754419 10.705025 9.735069 2.804359 1.121321 10.806607 5.397291 4.685299 5.786826 7.296209 3.115141 4.032811 3.765887 2.607733 7.781228 7.753102 6.470715 6.877843 9.242011 7.700791 10.791751 6.151476 5.734939 11.640658 10.029253 3.821246 3.139375 2.690669 1.801170 1.800228 0.000000 6.818734 11.522967 6.384481 6.407866 7.877472 6.549624 5.436281 9.002568 6.383753 3.977810 10.352557 7.256875 6.193673 3.459733 5.882696 3.443882 4.649849 2.167472 2.192739 12.786744 11.676621 1.095416 8.195653 8.040864 7.302938 5.665574 8.879283 9.183563 10.565241 10.409883 6.814878 7.501035 8.267057 7.276369 6.807697 4.325809 4.785207 6.226590 6.691347 2.507862 2.519970 12.840736 13.633723 13.045492 12.635662 10.895008 11.806890 0.000000 C19H26N2O 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 0 272.2160999999998 AuxInfo=1/0/N:12,20,21,6,22,19,15,8,18,17,16,13,5,11,14,10,7,9,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,22.1/rA:48O1NNCCCC3CC3C3CCC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s3s4;s7;s2s8;s6;s7;s10;s13;s10;s14s15;s14;s16;s2;s2;s18s19;s5;s5;s6;s6;s8;s8;s11;s11;s12;s12;s12;s13;s15;s16;s17;s3;s3;s18;s19;s20;s20;s20;s21;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5947995 0.1407977 0.1294091 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= 17020 NPrTT= 85618 LenC2= 14810 LenP2D= 46439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.61D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 256 256 257 258 258 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -922.674675694765 -922.817986432086 -0.143310737321 -922.905518877582 -0.087532445496 -921.018983215551 1.886535662031 -922.858877702566 -1.839894487015 -923.083191251788 -0.224313549222 -923.102168923246 -0.018977671458 -923.108671551399 -0.006502628154 -923.109447449650 -0.000775898251 -923.109487496460 -0.000040046810 -923.109491062334 -0.000003565874 -923.109689367049 -0.000198304715 -923.109689696036 -0.000000328987 -923.109689667992 0.000000028045 -923.109690009966 -0.000000341974 -923.109690035912 -0.000000025947 -923.109690037216 -0.000000001304 -923.109690037529 -0.000000000313 -923.109690037580 -0.000000000051 -923.109690037583 -0.000000000003 -923.109690038 20 9.182706293291e+02 -5.762033343320e+03 2.112670977709e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680146. IVT= 244318 IEndB= 244318 NGot= 939524096 MDV= 250017023 LenX= 250017023 LenY= 249942598 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699449852. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 5.13D+02 1.01D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 1.37D+02 1.77D+00. 144 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 5.04D-01 5.47D-02. 144 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 1.02D-04 7.28D-04. 75 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 2.20D-08 1.94D-05. 4 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 2.73D-12 2.01D-07. 2 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 1.44D-15 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 657 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.414 -9.483 229.976 -4.869 -14.547 152.715 468.146 -24.465 498.609 -14.889 -61.395 262.674 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5597.400S Wed Nov 8 18:51:01 2017 -18.73133 -14.01916 -13.98165 -10.00124 -9.92922 -9.92318 -9.92203 -9.92026 -9.91207 -9.91059 -9.90973 -9.90936 -9.90889 -9.90827 -9.90776 -9.90410 -9.90397 -9.90042 -9.89973 -9.88520 -9.88302 -9.87588 -0.94415 -0.82749 -0.82672 -0.79868 -0.75770 -0.73973 -0.70300 -0.68268 -0.67434 -0.65867 -0.63724 -0.62798 -0.60396 -0.56731 -0.56226 -0.55100 -0.54163 -0.53582 -0.50691 -0.50110 -0.47984 -0.46156 -0.45445 -0.44767 -0.42895 -0.41985 -0.41790 -0.40336 -0.39761 -0.39336 -0.38871 -0.38092 -0.37242 -0.37198 -0.35993 -0.35492 -0.34876 -0.34539 -0.33729 -0.33372 -0.33227 -0.32869 -0.31938 -0.31522 -0.30629 -0.30260 -0.30174 -0.29839 -0.29637 -0.29102 -0.28081 -0.27326 -0.26823 -0.25447 -0.22848 -0.22467 -0.20427 -0.19297 -0.15305 -0.07513 -0.04605 -0.02602 -0.01204 0.04272 0.05673 0.07785 0.08424 0.09253 0.09777 0.10521 0.10818 0.11062 0.11412 0.11554 0.12137 0.12575 0.13010 0.13445 0.13860 0.14250 0.14442 0.14657 0.15214 0.15409 0.16144 0.16607 0.17509 0.17720 0.18135 0.18258 0.18429 0.18735 0.19494 0.19622 0.19972 0.20663 0.21204 0.21766 0.22330 0.22554 0.23105 0.24164 0.24196 0.24624 0.25255 0.25572 0.26097 0.26848 0.27426 0.27734 0.28196 0.29689 0.29816 0.30345 0.31130 0.31337 0.31617 0.32324 0.33344 0.33945 0.34584 0.34729 0.35244 0.35530 0.35778 0.36302 0.36580 0.37474 0.37549 0.38177 0.38252 0.38699 0.39444 0.40160 0.40294 0.41013 0.41758 0.42069 0.42980 0.43454 0.43558 0.44723 0.45519 0.46392 0.46618 0.46751 0.47958 0.48799 0.49930 0.50598 0.51372 0.52050 0.53666 0.54395 0.56334 0.57495 0.57627 0.58946 0.60482 0.60714 0.61272 0.62062 0.63112 0.63287 0.64353 0.64753 0.66929 0.67816 0.69345 0.70171 0.72290 0.76754 0.77446 0.78973 0.80560 0.81738 0.83413 0.85058 0.86293 0.87522 0.88065 0.89845 0.92786 0.92885 0.94111 0.95260 0.95622 0.97048 0.97545 0.99571 1.00233 1.00776 1.01347 1.03276 1.04110 1.05251 1.05770 1.06950 1.07988 1.08381 1.09853 1.11184 1.13090 1.13402 1.14498 1.14600 1.16289 1.18151 1.18515 1.19948 1.21475 1.22700 1.24050 1.26739 1.27012 1.28505 1.30448 1.32887 1.35172 1.38156 1.41646 1.41927 1.45528 1.48151 1.51904 1.53389 1.58729 1.80847 22.30898 22.47380 22.50788 22.53591 22.57393 22.57828 22.58536 22.59887 22.60456 22.62850 22.65682 22.67114 22.69315 22.70252 22.71188 22.74277 22.76183 22.78521 22.80264 31.48278 31.54127 41.60619 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O N N C C 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 -0.256827 -0.074929 -0.606034 0.140392 -0.483580 -0.463912 0.320500 -0.436483 0.112795 0.146823 -0.360271 -0.729444 -0.414613 0.397681 -0.282916 -0.348528 -0.472485 -0.440979 -0.309151 -0.616827 -0.629268 -0.248099 0.213424 0.204799 0.255597 0.229652 0.251202 0.225133 0.205651 0.168870 0.232620 0.219586 0.218510 0.255595 0.227302 0.269350 0.240796 0.336553 0.326788 0.238464 0.232739 0.223449 0.221492 0.183291 0.216977 0.246227 0.181531 0.230557 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 O N N C C C C C C C C C C C C C C C C C C C -0.256827 -0.074929 0.057306 0.140392 -0.065356 0.021337 0.320500 0.039852 0.112795 0.146823 0.014250 -0.058728 -0.159017 0.397681 -0.055614 -0.079177 -0.231690 -0.202515 -0.076411 0.011404 0.015467 -0.017542 0.00000 4.65055543e-01 1.01988980e+00 -1.05214174e+00 2.86414408e+02 -9.48289801e+00 2.29976408e+02 -4.86927362e+00 -1.45466230e+01 1.52714809e+02 -23.1946 -7.4206 -0.0009 -0.0008 -0.0004 3.1271 10.1235 27.6962 46.9748 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.4242 27.5544 46.7453 59.4316 71.4847 76.9016 93.0731 115.2083 132.0300 150.5177 159.4225 173.0676 178.2827 191.9211 203.8711 226.1490 237.6387 261.0805 281.5645 318.9686 320.9857 336.6134 353.1896 363.8062 396.6196 429.1337 430.8288 459.0909 473.9817 483.0726 517.1099 525.5926 532.6823 544.4513 581.9046 588.1089 613.9060 655.5755 661.0149 741.5109 742.8846 750.4411 765.9947 784.0184 788.6237 797.3740 813.6057 820.5136 848.2981 881.4982 889.8449 916.4742 952.2457 968.5137 971.9862 988.2499 999.6596 1009.1477 1023.1958 1032.4842 1037.0999 1047.9017 1055.8759 1063.6653 1074.7222 1082.5106 1092.7148 1105.2001 1122.1889 1145.0576 1147.7582 1155.1005 1174.7501 1180.6036 1186.5514 1223.7821 1231.3494 1239.5126 1260.1751 1276.4752 1281.6138 1284.4975 1297.4270 1307.5912 1316.3703 1336.0753 1354.7646 1363.9898 1377.0516 1390.8983 1402.3238 1412.2277 1417.8798 1440.8483 1442.9146 1456.1297 1458.6356 1461.2123 1468.3048 1473.6071 1476.8494 1477.6556 1480.7994 1485.0573 1487.2699 1496.2882 1517.0090 1575.5903 1585.8427 1601.0507 1625.5552 1630.6873 2803.3913 2836.6577 2853.3679 2971.2227 2979.6825 2992.7654 3002.8089 3015.1789 3024.4392 3026.9736 3031.3383 3060.9749 3069.0262 3073.5230 3074.5507 3087.7387 3090.9338 3119.8930 3122.8815 3135.0372 3145.6063 3155.5567 3169.1970 3172.1947 3505.8762 3660.7263 2.6231 3.7988 4.5560 3.6244 3.6376 5.3424 2.4068 2.2210 3.7227 2.4020 3.8213 4.5262 4.0388 1.7926 2.6495 1.1074 1.1543 2.4407 3.0295 2.7238 2.7076 2.3172 3.5846 3.0856 3.1639 3.1994 3.0824 2.9615 3.2673 3.3705 4.7330 5.1204 2.5220 1.1821 2.2308 2.4980 2.3648 3.9128 3.9080 4.3048 1.6832 1.2510 1.3132 3.3897 2.0723 2.5379 2.2376 2.5020 1.6631 1.5225 2.8151 1.5151 1.9834 1.7872 1.6542 1.3875 1.3950 2.6767 2.3226 1.5769 2.3397 2.8895 1.8505 2.8126 2.1176 2.3505 1.4009 1.7818 1.9153 1.7574 2.4413 1.5329 1.7424 1.2650 1.2564 1.6877 1.9837 1.7458 2.3640 1.5474 1.5198 1.4685 1.2604 1.3496 2.0450 1.3637 1.4609 2.4096 1.4196 1.2094 2.7608 3.9700 1.1449 1.1601 2.3920 1.9000 1.0799 1.0680 1.1444 1.0649 1.0519 1.0621 1.0745 1.0638 1.0603 1.0789 3.4846 1.8153 5.9797 4.9862 2.6979 6.0055 1.0703 1.0578 1.0578 1.0595 1.0364 1.0847 1.0606 1.0712 1.0627 1.0970 1.0721 1.0989 1.1036 1.0980 1.1008 1.1013 1.1001 1.0869 1.0862 1.0898 1.0946 1.0962 1.0946 1.0967 1.0444 1.1043 0.0005 0.0017 0.0059 0.0075 0.0110 0.0186 0.0123 0.0174 0.0382 0.0321 0.0572 0.0799 0.0756 0.0389 0.0649 0.0334 0.0384 0.0980 0.1415 0.1633 0.1644 0.1547 0.2635 0.2406 0.2932 0.3471 0.3371 0.3677 0.4325 0.4634 0.7457 0.8334 0.4216 0.2065 0.4451 0.5091 0.5251 0.9908 1.0061 1.3946 0.5473 0.4151 0.4540 1.2276 0.7593 0.9507 0.8727 0.9924 0.7051 0.6970 1.3133 0.7498 1.0596 0.9877 0.9208 0.7984 0.8214 1.6060 1.4327 0.9904 1.4827 1.8695 1.2155 1.8748 1.4411 1.6228 0.9855 1.2823 1.4211 1.3576 1.8949 1.2050 1.4168 1.0388 1.0422 1.4892 1.7721 1.5803 2.2119 1.4855 1.4708 1.4275 1.2501 1.3596 2.0878 1.4343 1.5798 2.6413 1.5861 1.3786 3.1988 4.6649 1.3561 1.4189 2.9342 2.3735 1.3537 1.3435 1.4536 1.3625 1.3517 1.3664 1.3882 1.3822 1.3819 1.4232 4.7248 2.6552 8.8604 7.5306 4.2003 9.4090 4.9557 5.0148 5.0740 5.5108 5.4214 5.7243 5.6346 5.7378 5.7273 5.9219 5.8042 6.0661 6.1243 6.1112 6.1308 6.1864 6.1923 6.2331 6.2414 6.3109 6.3812 6.4310 6.4774 6.5019 7.5636 8.7189 0.3588 0.0720 0.2438 0.1798 0.1560 14.1803 0.5994 0.1211 0.3862 1.7105 0.8585 0.2972 0.4276 1.9412 2.4991 0.7998 0.8591 6.8018 0.6331 3.0931 6.5302 4.0644 3.5200 1.1283 3.7642 4.7737 1.9920 2.4062 0.7661 3.7847 4.3826 8.0460 8.9710 179.6389 25.5627 20.6952 33.0649 1.5544 1.9228 6.9661 26.3385 1.5582 10.0968 2.4410 69.9837 4.9296 7.4798 65.8041 7.0363 3.2884 1.1279 1.3115 1.7372 7.0492 0.1413 1.9437 0.7927 15.7701 9.2306 15.4564 13.3604 2.3396 1.1178 2.5858 20.1835 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