Gaussian 09 GINC-KIMIK2032 CBGUSER 000208469 EM64L-G09RevD.01 10-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 276.2047999999998 1 1 AuxInfo=1/0/N:16,17,22,7,8,9,6,21,18,10,5,19,15,11,20,12,14,13,4,3,2,1/E:(1,2)(4,5,6)/CRV:8.3,9.3,12.3,15.3,16.3,17.3,18.3,20.4,21.1/rA:53OO1N4NCCCCCCCC3C3C3CCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s3;s3;s4s6;;s11;s2s4;s1s12;s1s13;s11;s11;s12;s14;s19;s18s20;s20;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s4;s11;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18024.inp" -scrdir="/scratch/" chk=000208469.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 000208469 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 16 16 14 14 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 1 1 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 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 R50 R51 R52 R53 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 11 12 12 13 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 22 22 22 14 15 13 5 7 8 9 10 13 38 6 23 24 10 25 26 27 28 29 30 31 32 33 34 35 36 37 12 16 17 39 14 18 15 19 40 41 42 43 44 45 46 47 21 48 20 49 21 22 50 51 52 53 1.3884 1.4417 1.2205 1.536 1.5094 1.5128 1.5151 1.4826 1.3917 1.0188 1.5307 1.114 1.121 1.5421 1.1204 1.1092 1.1181 1.1129 1.1024 1.1071 1.1065 1.105 1.1043 1.1061 1.1127 1.12 1.1124 1.516 1.5338 1.5331 1.1242 1.4162 1.3972 1.5326 1.395 1.1013 1.1165 1.0967 1.0994 1.0899 1.0973 1.0967 1.0958 1.3988 1.0935 1.4078 1.0844 1.4012 1.4901 1.0897 1.0998 1.1057 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A92 A93 A94 A95 A96 A97 14 5 5 5 7 7 8 10 10 13 3 3 3 6 6 23 5 5 5 10 10 25 3 3 3 27 27 28 3 3 3 30 30 31 3 3 3 33 33 34 4 4 4 6 6 36 12 12 12 16 16 17 11 11 14 2 2 4 1 1 12 1 1 1 13 13 40 11 11 11 42 42 43 11 11 11 45 45 46 12 12 21 14 14 20 19 19 21 18 18 20 20 20 20 51 51 52 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 15 7 8 9 8 9 9 13 38 38 6 23 24 23 24 24 10 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 6 36 37 36 37 37 16 17 39 17 39 39 14 18 18 4 15 15 12 19 19 13 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 21 48 48 20 49 49 21 22 22 20 50 50 51 52 53 52 53 53 120.0463 110.9297 110.2592 108.179 109.5113 108.9383 108.979 121.6434 116.644 121.6183 113.3796 108.7798 107.5758 110.1151 110.7112 105.9758 112.9582 111.3831 110.7633 107.1322 108.6519 105.6122 112.0105 112.2058 112.3316 104.9293 107.497 107.4387 111.6332 111.7069 111.7823 106.6776 107.3942 107.3623 112.049 111.6947 111.4292 107.2665 107.5179 106.5916 112.2519 109.2945 108.7346 108.396 111.0171 106.9984 112.0023 109.3842 108.7343 110.8703 107.9781 107.7463 120.7712 122.0197 117.0307 121.4981 122.5908 115.8039 112.3696 125.0321 122.5776 107.5123 112.2176 101.3698 115.7278 109.9887 109.0642 111.9756 110.3786 112.3105 106.0744 108.2682 107.5416 111.3429 111.3837 112.2789 107.1783 107.1414 107.2402 121.4636 119.2546 119.274 118.9549 121.5296 119.3521 119.4375 120.1556 120.4011 120.4782 119.481 119.9706 112.8057 110.219 113.6368 105.9698 107.268 106.4622 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D124 D125 D126 D127 D128 D129 15 15 14 14 14 7 7 7 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 13 13 13 38 38 38 10 10 38 38 3 3 3 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 16 16 17 17 39 39 12 12 12 17 17 17 39 39 39 12 12 12 16 16 16 39 39 39 11 11 18 18 11 11 14 14 2 2 2 4 4 4 1 1 12 12 12 12 48 48 14 14 49 49 19 19 22 22 19 19 19 21 21 21 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 14 14 15 15 15 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 15 15 19 19 19 19 21 21 21 21 20 20 20 20 21 21 21 21 22 22 22 22 22 22 12 19 13 40 41 6 23 24 6 23 24 6 23 24 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 6 36 37 6 36 37 2 15 2 15 10 25 26 10 25 26 10 25 26 4 36 37 4 36 37 4 36 37 14 18 14 18 14 18 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 1 19 1 19 21 48 21 48 1 40 41 1 40 41 20 49 20 49 20 50 20 50 21 22 21 22 18 50 18 50 51 52 53 51 52 53 -179.7271 1.8989 -85.3366 43.0219 159.2547 60.8726 -176.2571 -61.8857 -60.6163 62.254 176.6254 -179.6999 -56.8296 57.5418 -54.7388 62.9815 -175.8457 67.188 -175.0917 -53.9189 -173.7101 -55.9898 65.183 64.9741 -175.6736 -55.3445 -57.3539 61.9984 -177.6725 -176.4307 -57.0784 63.2507 58.8824 179.2659 -61.6375 179.5583 -60.0582 59.0384 -61.0082 59.3753 178.4719 50.9702 -69.3284 174.1967 -125.5528 114.1486 -2.3263 4.352 -171.9764 -179.2978 4.3739 -143.827 -23.2007 94.0282 94.0428 -145.3309 -28.102 -22.8187 97.8076 -144.9635 54.5848 175.4028 -67.3504 -68.4354 52.3827 169.6295 177.9062 -61.2758 55.9711 -134.2349 50.7643 102.4323 -72.5685 -14.9887 170.0105 -64.3231 177.7455 57.7474 58.1681 -59.7633 -179.7614 175.9865 58.0551 -61.9429 -56.836 -176.4095 63.2996 179.164 59.5905 -60.7004 61.2044 -58.3691 -178.66 7.1427 -174.4373 -177.6152 0.8048 176.044 -2.9313 0.8658 -178.1095 -77.6445 156.0437 31.9127 98.6397 -27.6721 -151.8031 177.5143 -7.1632 -0.7013 174.6212 -2.6355 -179.5872 176.3397 -0.6121 -1.0602 178.0618 -176.4863 2.6357 2.7029 179.6397 -176.4169 0.5199 148.1773 -93.5982 25.7975 -32.7092 85.5153 -155.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 289 318 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 53 53 53 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= 18915 NPrTT= 94083 LenC2= 17401 LenP2D= 54492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.43D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00214 0.00234 0.00261 0.00278 0.00326 0.00332 0.00406 0.00449 0.00558 0.00801 0.00991 0.01157 0.01463 0.01553 0.01605 0.02027 0.02057 0.02091 0.02101 0.02114 0.02199 0.02366 0.03413 0.03739 0.03821 0.04167 0.04433 0.04647 0.04783 0.04830 0.04904 0.05054 0.05282 0.05403 0.05499 0.05509 0.05617 0.05626 0.05705 0.05745 0.05783 0.05825 0.05829 0.05896 0.06196 0.06497 0.06973 0.07283 0.07331 0.07797 0.08490 0.08602 0.08689 0.09682 0.11896 0.12154 0.13036 0.13653 0.14555 0.14913 0.15420 0.15519 0.15855 0.15922 0.15963 0.15968 0.15989 0.15992 0.15994 0.16001 0.16001 0.16002 0.16006 0.16006 0.16016 0.16033 0.16042 0.16063 0.16105 0.16154 0.16417 0.16662 0.16983 0.17803 0.19074 0.22167 0.22441 0.23306 0.23605 0.24361 0.24678 0.24956 0.25086 0.25962 0.26539 0.27068 0.28695 0.28890 0.29047 0.29343 0.29525 0.30613 0.30838 0.31110 0.31166 0.31274 0.31569 0.31661 0.31745 0.31821 0.32157 0.32234 0.32267 0.32330 0.32431 0.32755 0.32963 0.32976 0.33020 0.33069 0.33128 0.33205 0.33336 0.33430 0.33600 0.33711 0.33744 0.33834 0.34001 0.34053 0.34063 0.34124 0.34212 0.34431 0.34712 0.34838 0.35384 0.35821 0.37611 0.41376 0.41864 0.43511 0.44618 0.45109 0.45470 0.45853 0.46551 0.47341 0.49281 0.51521 0.85830 1.98863 RFO step: Lambda=-3.41296601D-07. 1 2 3 0.00149995 0.00000155 0.00000000 0.00000035 0.00000005 0.00000005 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 R50 R51 R52 R53 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 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-0.00061 -0.00015 -0.00058 -0.00058 -0.00058 -0.00070 -0.00070 -0.00070 -0.00068 -0.00068 -0.00068 0.00009 0.00005 -0.00002 0.00003 -0.00001 -0.00008 0.00004 0.00000 -0.00007 -0.00042 0.00039 -0.00086 -0.00005 -0.00035 -0.00033 0.00010 0.00012 -0.00022 -0.00038 -0.00016 -0.00050 -0.00065 -0.00043 0.00081 0.00068 -0.00006 -0.00019 -0.00004 0.00005 -0.00006 0.00003 0.00012 0.00002 0.00026 0.00015 -0.00007 -0.00016 0.00003 -0.00005 -0.00108 -0.00105 -0.00096 -0.00119 -0.00116 -0.00107 2.67439 2.76221 2.39699 2.93583 2.89971 2.88144 2.88968 2.79750 2.61568 1.93185 2.90802 2.08801 2.08576 2.94017 2.08056 2.08845 2.07711 2.08053 2.08107 2.07618 2.08041 2.08081 2.08084 2.08070 2.08150 2.09122 2.08754 2.88991 2.92036 2.94307 2.09324 2.69981 2.67326 2.91948 2.67305 2.09545 2.08307 2.09007 2.08693 2.09194 2.08459 2.08816 2.08943 2.67730 2.06884 2.68572 2.07093 2.67545 2.87217 2.07194 2.08672 2.09121 2.08983 2.07179 1.92821 1.93565 1.88576 1.91876 1.89120 1.90325 2.15648 2.05133 2.06934 1.99318 1.84742 1.83536 1.94554 1.94033 1.89525 1.96646 1.93152 1.93701 1.86385 1.86883 1.89267 1.92196 1.89840 1.88962 1.89677 1.93427 1.92259 1.91235 1.89664 1.90649 1.91153 1.92057 1.91606 1.90512 1.90032 1.89903 1.91812 1.92965 1.91123 1.99398 1.92012 1.86909 1.87231 1.93024 1.87511 1.98496 1.91767 1.86902 1.92746 1.89421 1.86565 2.09625 2.15258 2.03366 2.14202 2.12182 2.01914 2.00633 2.15146 2.12494 1.93294 1.95093 1.81686 1.96190 1.89988 1.89462 1.95295 1.91383 1.95764 1.86695 1.88786 1.88101 1.94046 1.92205 1.93274 1.88696 1.89341 1.88670 2.13472 2.07277 2.07566 2.10766 2.10587 2.06749 2.06042 2.10324 2.11853 2.10455 2.08874 2.08912 1.95117 1.93073 1.95950 1.86373 1.88986 1.86416 2.77475 -0.39887 -1.14079 1.06152 3.10318 1.26439 -2.87189 -0.86738 -0.86769 1.27921 -2.99947 -2.95273 -0.80583 1.19868 -0.85460 1.22222 -2.97183 1.28737 -2.91899 -0.82986 -2.91734 -0.84052 1.24862 1.18593 -3.00922 -0.91915 -0.95165 1.13639 -3.05673 -3.02273 -0.93469 1.15538 1.13605 -3.05318 -0.97116 -3.05759 -0.96363 1.11839 -0.96935 1.12460 -3.07656 0.85261 -1.25417 2.99633 -2.40863 1.76777 -0.26492 -0.08179 3.08129 -3.10257 0.06052 -2.76342 -0.67805 1.42420 1.42706 -2.77076 -0.66851 -0.69024 1.39512 -2.78581 0.89174 3.02489 -1.21840 -1.23245 0.90071 2.94060 3.02618 -1.12386 0.91603 -2.74980 0.43352 1.36281 -1.73705 -0.65735 2.52597 -1.18293 3.03161 0.94241 0.98236 -1.08629 3.10769 3.02212 0.95348 -1.13573 -1.00092 -3.09200 1.10538 3.07875 0.98767 -1.09814 1.02137 -1.06971 3.12767 0.00717 -3.10292 3.10981 -0.00029 3.09426 -0.03810 -0.00699 -3.13935 -0.81502 -3.01120 1.17236 2.30535 0.10917 -1.99046 -3.08660 -0.01679 0.02083 3.09064 -0.00618 -3.10533 3.12616 0.02701 -0.03329 3.06095 -3.10464 -0.01041 0.02611 3.12525 -3.06769 0.03145 2.75478 -1.45381 0.62679 -0.43576 1.63883 -2.56376 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000255 0.000035 0.006499 0.001499 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.133609e-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 R50 R51 R52 R53 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 11 12 12 13 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 22 22 22 14 15 13 5 7 8 9 10 13 38 6 23 24 10 25 26 27 28 29 30 31 32 33 34 35 36 37 12 16 17 39 14 18 15 19 40 41 42 43 44 45 46 47 21 48 20 49 21 22 50 51 52 53 1.4151 1.4617 1.2684 1.5536 1.5344 1.5248 1.5291 1.4803 1.3841 1.0223 1.5388 1.1049 1.1038 1.5559 1.101 1.1052 1.0992 1.101 1.1013 1.0987 1.1009 1.1011 1.1011 1.1011 1.1015 1.1066 1.1047 1.5293 1.5453 1.5574 1.1077 1.4288 1.4146 1.545 1.4145 1.1088 1.1023 1.106 1.1044 1.107 1.1031 1.105 1.1057 1.4168 1.0948 1.4213 1.0959 1.4157 1.5199 1.0964 1.1042 1.1066 1.1059 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 A92 A93 A94 A95 A96 A97 14 5 5 5 7 7 8 10 10 13 3 3 3 6 6 23 5 5 5 10 10 25 3 3 3 27 27 28 3 3 3 30 30 31 3 3 3 33 33 34 4 4 4 6 6 36 12 12 12 16 16 17 11 11 14 2 2 4 1 1 12 1 1 1 13 13 40 11 11 11 42 42 43 11 11 11 45 45 46 12 12 21 14 14 20 19 19 21 18 18 20 20 20 20 51 51 52 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 15 7 8 9 8 9 9 13 38 38 6 23 24 23 24 24 10 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 6 36 37 36 37 37 16 17 39 17 39 39 14 18 18 4 15 15 12 19 19 13 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 21 48 48 20 49 49 21 22 22 20 50 50 51 52 53 52 53 53 118.7211 110.4891 110.9011 108.0455 109.9356 108.3519 109.0485 123.5436 117.5352 118.5807 114.21 105.8461 105.1594 111.4719 111.171 108.5833 112.6807 110.6705 110.9833 106.7861 107.0758 108.4313 110.1271 108.778 108.268 108.6769 110.8157 110.151 109.5735 108.6746 109.2363 109.5182 110.0363 109.7796 109.1599 108.8829 108.8079 109.8971 110.5599 109.501 114.2389 110.0153 107.0955 107.2708 110.5994 107.4392 113.7224 109.8857 107.0849 110.4322 108.5328 106.8931 120.1034 123.3375 116.5197 122.7235 121.5751 115.69 114.9486 123.2797 121.7468 110.7328 111.7822 104.099 112.4106 108.8631 108.5588 111.8939 109.6569 112.1673 106.9677 108.166 107.7707 111.1785 110.1199 110.7398 108.1168 108.4891 108.0983 122.3123 118.7628 118.9228 120.7614 120.6598 118.4551 118.0537 120.5024 121.3869 120.5813 119.6751 119.6993 111.7981 110.6192 112.2748 106.7823 108.2819 106.8043 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0002|-DE/DX = -0.0001|-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 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 D124 D125 D126 D127 D128 15 15 14 14 14 7 7 7 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 13 13 13 38 38 38 10 10 38 38 3 3 3 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 16 16 17 17 39 39 12 12 12 17 17 17 39 39 39 12 12 12 16 16 16 39 39 39 11 11 18 18 11 11 14 14 2 2 2 4 4 4 1 1 12 12 12 12 48 48 14 14 49 49 19 19 22 22 19 19 19 21 21 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 14 14 15 15 15 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 15 15 19 19 19 19 21 21 21 21 20 20 20 20 21 21 21 21 22 22 22 22 22 12 19 13 40 41 6 23 24 6 23 24 6 23 24 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 6 36 37 6 36 37 2 15 2 15 10 25 26 10 25 26 10 25 26 4 36 37 4 36 37 4 36 37 14 18 14 18 14 18 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 1 19 1 19 21 48 21 48 1 40 41 1 40 41 20 49 20 49 20 50 20 50 21 22 21 22 18 50 18 50 51 52 53 51 52 159.052 -22.7362 -65.4278 60.7466 177.732 72.4106 -164.5771 -49.7352 -49.7521 73.2601 -171.8979 -169.2142 -46.2019 68.64 -48.993 70.0089 -170.2944 73.7351 -167.263 -47.5663 -167.1811 -48.1792 71.5176 67.9335 -172.4311 -52.6774 -54.5514 65.0841 -175.1622 -173.2076 -53.5721 66.1816 65.0729 -174.9518 -55.6634 -175.1954 -55.2201 64.0683 -55.5534 64.4219 -176.2897 48.8639 -71.8351 171.6944 -137.9436 101.3574 -15.1131 -4.6458 176.5696 -177.7714 3.4439 -158.294 -38.808 81.631 81.8005 -158.7134 -38.2745 -39.5032 79.9828 -159.5782 51.1152 173.328 -69.791 -70.5983 51.6145 168.4955 173.4171 -64.37 52.511 -157.5137 24.8504 78.1225 -99.5134 -37.628 144.7362 -67.7439 173.7318 54.0293 56.3249 -62.1994 178.098 173.1933 54.669 -65.0335 -57.3539 -177.1614 63.3347 176.3976 56.59 -62.9139 58.5177 -61.2898 179.2063 0.4354 -177.8067 178.2281 -0.014 177.308 -2.1639 -0.4063 -179.8781 -46.6843 -172.5076 67.18 132.1155 6.2923 -114.0201 -176.8961 -1.0014 1.1973 177.0919 -0.3522 -177.9249 179.1188 1.5461 -1.9142 175.3785 -177.8976 -0.605 1.5003 179.0724 -175.7671 1.805 157.8995 -83.2365 35.9675 -24.8993 93.9646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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|-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 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 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:16,17,22,7,8,9,6,21,18,10,5,19,15,11,20,12,14,13,4,3,2,1/E:(1,2)(4,5,6)/CRV:8.3,9.3,12.3,15.3,16.3,17.3,18.3,20.4,21.1/rA:53OO1N4NCCCCCCCC3C3C3CCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s3;s3;s4s6;;s11;s2s4;s1s12;s1s13;s11;s11;s12;s14;s19;s18s20;s20;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s4;s11;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3305219 0.2342440 0.2137528 -10.09086 -10.08650 -10.07912 -10.07254 -10.06905 -10.06711 -10.06573 -10.03733 -10.01901 -10.01191 -10.00832 -10.00276 -9.99749 -9.99690 -9.98588 -9.97554 -9.96132 -1.10800 -1.09024 -1.07617 -0.96984 -0.89629 -0.86050 -0.83881 -0.82001 -0.81209 -0.81045 -0.78897 -0.78459 -0.76022 -0.72411 -0.71609 -0.70567 -0.68850 -0.66161 -0.64801 -0.64217 -0.62124 -0.61383 -0.61328 -0.60167 -0.59523 -0.57767 -0.56129 -0.55581 -0.54026 -0.52911 -0.52780 -0.52006 -0.51479 -0.50371 -0.50209 -0.49801 -0.49636 -0.48839 -0.48518 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-0.24078 -0.26077 -0.07642 -0.09440 -0.16858 0.03244 -0.14960 -0.15156 0.13642 -0.02953 0.09286 0.13853 -0.11638 0.54116 0.38314 -0.00833 0.31080 -0.01436 0.12453 -0.31185 -0.03206 0.06041 -0.10650 -0.00140 -1.07128 -0.64762 0.37270 0.36398 -0.21460 -0.49784 0.49912 -0.43220 -0.17108 0.04431 0.39662 0.31935 0.22798 -1.00145 -0.50626 -0.34752 1.06442 -0.43845 0.26436 -0.48501 0.13039 -0.68725 -0.23470 0.51879 0.40194 0.40876 -0.58788 -0.32543 0.58417 0.12094 -0.25153 0.03745 -0.13767 -0.17222 -0.04636 -0.26398 0.18000 0.61487 0.29389 0.01629 0.36806 -0.27785 -0.20003 0.13617 0.11058 0.17204 -0.14600 0.00024 -0.09569 0.02431 -0.05330 -0.06623 0.00200 0.00802 0.00820 -0.02567 0.02640 -0.00368 -0.01682 0.00285 -0.03957 0.04952 0.01179 -0.09177 0.02543 0.00859 -0.02056 -0.00108 -0.02607 -0.00754 0.00153 -0.00021 -0.00742 0.00000 0.00000 0.00001 -0.00001 -0.00005 -0.00003 -0.00001 0.00001 0.00000 -0.00021 -0.00001 0.00003 -0.00001 -0.00002 -0.00008 -0.00009 -0.00012 -0.00009 0.00005 -0.00022 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-0.01924 0.06912 -0.00140 0.02471 -0.00705 -0.00331 -0.02447 -0.02662 0.00267 0.00039 -0.01673 0.01083 0.03043 -0.00999 -0.01430 0.02080 0.01558 0.00390 0.02141 -0.01511 0.02741 0.02387 0.01346 0.04845 -0.04590 0.01458 -0.01629 0.06851 0.03247 0.00599 0.02799 -0.04952 -0.01339 -0.01193 -0.01422 0.05599 0.02249 0.03795 0.01232 -0.03411 -0.02519 -0.00984 0.06214 -0.01679 -0.01733 0.01813 -0.01064 -0.02191 -0.03642 -0.03780 0.04882 -0.01546 0.02069 0.06604 -0.08782 -0.01204 0.01345 0.03208 0.00792 -0.03379 0.00698 -0.06798 0.02298 0.04561 0.14706 -0.04965 -0.01876 0.09077 0.04187 -0.02212 0.04391 0.02154 0.16267 0.10623 -0.03820 -0.01847 -0.00205 0.00571 -0.01115 0.04528 0.02327 -0.00818 0.04310 0.00777 -0.04092 -0.21178 -0.20344 -0.46117 0.06498 -0.70778 -0.37228 -0.29645 -0.38218 -0.14141 -0.35397 0.27994 -0.16107 0.26364 -0.02805 -0.09072 0.02179 0.21264 -0.04272 0.10125 0.01810 -0.01292 0.15803 0.07651 -0.07829 -0.52119 -0.41634 -0.18332 -0.38107 0.05825 0.11587 0.07191 0.03556 -0.07717 0.01887 0.05055 -0.00964 -0.00143 0.00640 0.01294 0.00183 -0.00095 0.00047 -0.00073 0.00202 0.00137 -0.00206 -0.00162 0.00112 -0.00685 -0.00319 0.00833 -0.00361 0.00060 0.00386 -0.00015 -0.00454 -0.00065 0.00079 -0.00042 0.00090 0.00000 -0.00001 -0.00009 0.00007 0.00016 0.00028 0.00001 -0.00005 -0.00002 0.00067 0.00008 -0.00019 0.00010 -0.00134 0.00014 0.00070 0.00089 0.00029 -0.00073 0.00317 0.00018 0.00017 -0.00252 -0.00113 0.00081 0.00005 -0.00673 -0.00045 0.00201 -0.00082 0.00046 0.00115 0.00298 -0.00692 -0.00360 0.01058 -0.01017 -0.00586 -0.00456 0.01495 -0.00996 -0.01475 -0.00193 0.00332 0.00218 -0.00294 0.00917 0.01360 -0.00144 0.02127 0.01678 -0.00743 -0.01232 -0.00547 0.00848 -0.01115 0.00709 -0.01084 0.00160 -0.01533 -0.05855 -0.03979 0.03029 0.02863 -0.03342 -0.00762 -0.01867 0.03704 0.02777 0.08826 0.00072 0.04652 -0.09437 -0.03873 -0.11681 0.02210 -0.02191 0.02708 0.02203 0.00381 0.00132 0.00645 0.02249 0.04865 0.01912 -0.12104 0.01589 -0.01688 0.22646 0.06829 -0.02016 0.01539 0.01552 -0.03884 0.07472 -0.03613 -0.11302 0.19981 -0.08456 0.10445 0.16440 0.14394 -0.22527 -0.05457 -0.02085 -0.58447 0.27749 -0.02988 -0.37731 -0.12988 -0.09281 0.15485 -0.20789 -0.15195 -0.07850 0.03834 0.11912 -0.93167 0.55080 -0.61042 0.14595 -0.52225 -1.03201 0.12954 0.33166 0.03160 0.33747 -0.24743 0.14813 -0.21402 0.12566 -0.26798 -0.00460 -0.36054 0.04127 -0.21832 0.60054 0.06983 0.65313 -0.27884 -0.04871 -0.05464 0.10248 -0.14702 -0.63001 -0.33240 -0.25557 -0.34663 0.32918 0.65105 0.31731 -0.47832 0.24938 -0.04715 0.06476 0.49051 -0.06152 -0.15546 -0.06731 -0.01545 -0.23699 -0.41970 0.20113 0.23549 0.25848 0.37612 -0.08499 0.10896 -0.40469 -0.25942 0.26558 -0.14106 0.27411 0.40079 0.39711 0.13306 -0.64332 -0.37301 0.08386 0.30891 -0.05210 -0.33297 0.01022 0.12601 -0.18546 -0.09956 -0.20739 -0.09321 -0.41776 0.00615 0.15113 0.03294 -0.04747 -0.14066 0.00997 -0.20198 -0.28990 -0.11845 -0.05195 -0.04961 -0.30597 0.03192 0.14207 0.04180 -0.38394 0.07434 0.01421 -0.08687 0.04432 -0.99244 -0.63503 0.29178 0.31823 -0.04732 -0.37932 0.32654 -0.30468 -0.17260 0.15691 0.03667 0.00473 0.10784 0.22982 0.33209 0.53890 -0.21605 1.43833 0.73761 0.63891 0.66436 0.20606 0.84536 -0.47791 0.49387 -0.61655 0.55682 0.40576 -0.38998 -0.40419 -0.02015 -0.38508 -0.11152 -0.07644 -0.27937 0.20991 0.07865 0.64142 0.60582 0.15944 0.32475 -0.00764 -0.11593 -0.20687 -0.10196 0.27029 -0.04044 -0.25051 -0.01175 -0.02086 0.00036 -0.03634 -0.00923 0.00199 -0.00702 0.01175 -0.01317 -0.00537 0.01411 0.01302 -0.02097 0.04996 0.02979 -0.13816 0.04104 0.01296 -0.04244 -0.01778 -0.00177 0.00486 -0.00557 0.00228 -0.00384 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -8.4392 -1.1434 -4.8773 9.8140 -92.7514 -103.4760 -121.1614 -3.6774 14.1765 -4.7943 13.0448 2.3203 -15.3652 -3.6774 14.1765 -4.7943 6.8877 -39.8983 -13.7342 30.3722 8.1907 -53.0348 66.7108 -9.8438 5.0165 9.0658 -3276.6340 -2644.3742 -1796.6866 -377.5302 272.9767 -270.4903 81.1307 194.5797 66.1861 -959.2269 -904.0959 -749.1104 5.2299 39.0356 -137.8773 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:16,17,22,7,8,9,6,21,18,10,5,19,15,11,20,12,14,13,4,3,2,1/E:(1,2)(4,5,6)/CRV:8.3,9.3,12.3,15.3,16.3,17.3,18.3,20.4,21.1/rA:53OO1N4NCCCCCCCC3C3C3CCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s3;s3;s4s6;;s11;s2s4;s1s12;s1s13;s11;s11;s12;s14;s19;s18s20;s20;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s4;s11;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3295943 0.2159747 0.1925490 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= 273 273 273 274 274 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 18915 NPrTT= 94083 LenC2= 17216 LenP2D= 53400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.13D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 270 270 271 271 272 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -962.464688642138 -962.460042439335 0.004646202804 -962.773538640241 -0.313496200906 -962.699498749636 0.074039890604 -962.917168333089 -0.217669583452 -962.936202820355 -0.019034487266 -962.937331959689 -0.001129139334 -962.937731028402 -0.000399068712 -962.937741821580 -0.000010793179 -962.937555756638 0.000186064942 -962.937554358545 0.000001398093 -962.937556769473 -0.000002410929 -962.937556854577 -0.000000085104 -962.937556957481 -0.000000102904 -962.937556962648 -0.000000005167 -962.937556963213 -0.000000000565 -962.937556963232 -0.000000000019 -962.937556963235 -0.000000000004 -962.937556963 18 9.587415280710e+02 -6.341896585432e+03 2.358860568061e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737720. IVT= 260612 IEndB= 260612 NGot= 939524096 MDV= 143118829 LenX= 143118829 LenY= 143038864 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.32022723e+00 -4.49861034e-01 -1.91889406e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 8 7 7 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 1 1 1 1 1 0.003543109 0.007198409 0.005932847 -0.049832907 0.034247982 0.029865699 -0.000026806 0.005340028 -0.008375551 -0.005298932 -0.002546041 -0.004855920 0.010101087 -0.014255691 -0.004728969 -0.016284312 0.005152656 0.007441707 0.006544031 0.002167867 0.029469791 -0.021661633 0.003658158 -0.001247725 0.016571235 0.008859834 -0.014035737 -0.002438200 -0.008538179 0.008780863 -0.010851911 0.000161152 0.010497032 0.000598001 0.000579351 0.002929293 0.046071426 -0.045894675 -0.020862077 -0.001550626 0.012068159 -0.001544294 0.000276763 0.002882402 0.022987664 0.003880663 0.008652954 0.002249075 0.006591470 0.001226753 0.005850991 0.002549928 0.008645823 -0.005497730 0.004358197 -0.000242875 -0.003066084 -0.003368867 -0.004713948 -0.001892410 0.004027304 0.001393205 -0.007330606 0.008093063 -0.012463484 -0.008102851 -0.000129052 0.008095905 0.003280306 -0.008759665 0.006932810 0.000915516 0.003547199 -0.008661563 -0.008806729 0.003028609 -0.001231328 0.000130614 0.003165227 0.005453894 -0.011973551 -0.007488546 -0.000988603 -0.007870128 -0.002517410 -0.000179166 -0.008034730 0.006920597 -0.001032908 -0.000453218 0.006999954 -0.002012726 0.001116311 0.006103515 -0.001519582 0.000648724 -0.004747103 -0.003533609 0.003754682 -0.004378622 -0.003221721 0.004534135 -0.008019261 -0.002476733 0.003402731 0.003718191 0.003796040 -0.006423595 0.001560598 0.003627043 0.003894004 0.001513418 0.000969960 0.003411502 0.006694197 0.001461327 -0.010056682 0.000091280 -0.003538834 -0.000875466 -0.004510562 -0.010356620 -0.005723902 0.002469098 0.000550643 -0.005521821 -0.000359097 0.002817614 0.002838712 -0.008536498 -0.002192544 -0.002388667 0.001887801 -0.003842831 0.002563888 -0.001429268 0.004904010 0.003039998 0.002075157 0.000773190 -0.006495457 0.000097260 0.001311565 -0.001001312 0.001254790 -0.005212469 0.000989778 0.000790047 -0.001271835 -0.003790584 -0.000817929 0.001578242 -0.002592388 0.001372691 -0.001347390 -0.000063104 -0.003488700 -0.003231619 0.003085423 0.049832907 0.009947900 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -962.960275301537 -962.960328235286 -0.000052933750 -962.960610884245 -0.000282648959 -962.960607429765 0.000003454480 -962.960612127420 -0.000004697655 -962.960612015758 0.000000111662 -962.960612175665 -0.000000159907 -962.960612185880 -0.000000010215 -962.960612186022 -0.000000000142 -962.960612186071 -0.000000000049 -962.960612186095 -0.000000000024 -962.960612186 11 9.579930322370e+02 -6.244334570340e+03 2.311003475580e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737720. IVT= 260612 IEndB= 260612 NGot= 939524096 MDV= 143118829 LenX= 143118829 LenY= 143038864 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= 39903 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.892932 -18.855059 -14.270401 -14.157573 -10.123390 -10.091687 -10.088670 -10.084214 -10.071555 -10.071246 -10.070784 -10.061154 -10.041676 -10.017899 -10.006166 -10.004720 -9.998658 -9.996628 -9.990755 -9.985032 -9.960324 -9.949881 -1.079422 -1.068664 -1.059565 -0.971305 -0.879380 -0.861849 -0.822978 -0.821603 -0.812714 -0.802772 -0.782485 -0.770387 -0.753638 -0.721872 -0.709771 -0.688840 -0.686101 -0.650677 -0.645076 -0.632664 -0.616842 -0.610418 -0.602715 -0.597037 -0.587099 -0.560735 -0.556519 -0.547284 -0.540798 -0.531137 -0.527141 -0.517831 -0.514872 -0.504703 -0.501072 -0.497744 -0.496207 -0.491147 -0.481368 -0.475466 -0.474404 -0.471361 -0.469794 -0.462476 -0.457296 -0.449922 -0.444713 -0.440057 -0.433780 -0.427835 -0.419846 -0.405979 -0.400656 -0.390464 -0.376514 -0.370495 -0.365430 -0.355278 -0.346136 -0.324005 -0.315274 -0.291179 -0.159058 -0.136011 -0.128830 -0.122921 -0.082355 -0.074379 -0.072324 -0.068475 -0.065061 -0.048818 -0.036689 -0.032229 -0.021267 -0.018502 -0.012708 -0.007781 -0.004440 0.001746 0.004105 0.008166 0.012043 0.017035 0.022520 0.028033 0.029189 0.036200 0.042252 0.046375 0.047657 0.049597 0.052705 0.054730 0.061653 0.062570 0.067222 0.071460 0.074117 0.079094 0.081999 0.084489 0.089258 0.094817 0.099930 0.103811 0.107954 0.113774 0.115570 0.120926 0.122579 0.129824 0.132791 0.144420 0.147116 0.149346 0.154345 0.162612 0.164970 0.169700 0.174472 0.181894 0.182715 0.184633 0.188870 0.193872 0.197762 0.213573 0.216972 0.217862 0.227609 0.229775 0.240710 0.245080 0.250600 0.259205 0.261197 0.266381 0.273183 0.277800 0.283757 0.289772 0.293847 0.300701 0.302813 0.311721 0.316266 0.325641 0.335492 0.343374 0.351453 0.359538 0.361259 0.371044 0.378091 0.385742 0.396030 0.401957 0.406770 0.414381 0.419476 0.431839 0.437246 0.461850 0.478921 0.483862 0.515421 0.522063 0.526610 0.532044 0.543978 0.557347 0.570691 0.575227 0.589439 0.625190 0.650320 0.660896 0.674724 0.679072 0.693277 0.707537 0.721780 0.752455 0.761412 0.766427 0.791143 0.794271 0.800620 0.814633 0.823855 0.835205 0.854845 0.862325 0.868453 0.882235 0.901149 0.911032 0.913138 0.924525 0.929984 0.935307 0.957336 0.969336 0.984513 0.990966 0.997107 1.000353 1.003475 1.011171 1.020796 1.026995 1.035888 1.041197 1.047508 1.053840 1.067698 1.078925 1.090105 1.114469 1.121757 1.144451 1.146462 1.171191 1.177307 1.179491 1.193033 1.244149 1.252697 1.275535 1.292163 1.324152 1.343759 1.365096 1.391162 1.419624 1.652554 1.752685 22.226223 22.314311 22.338373 22.410557 22.432865 22.451650 22.454388 22.467802 22.473007 22.499173 22.510117 22.524538 22.543780 22.571787 22.602567 22.615257 22.623968 22.706603 31.307698 31.352639 41.461048 41.483326 29.115711 29.116960 22.050269 22.045919 15.957331 15.957160 15.956017 15.955488 15.959139 15.957275 15.955341 15.955213 15.956727 15.956188 15.953201 15.954129 15.954255 15.954559 15.955922 15.958761 15.956763 15.956891 2.404506 1.797040 2.563524 2.105678 1.515202 1.457701 1.439276 1.465148 1.425501 1.553713 1.593099 1.452194 1.653615 1.549843 1.550700 1.468907 1.376784 1.574419 1.447409 1.562572 1.161804 1.189152 1.304906 1.311149 1.387975 1.439116 1.148004 1.353471 1.147829 1.184726 1.132058 1.230951 1.275845 1.251797 1.154000 1.268920 1.240252 1.150464 1.345775 1.147434 1.515340 1.119640 1.674849 1.063392 1.412614 1.313015 1.192834 1.300312 1.366790 1.483935 1.210824 1.192923 1.279178 1.685973 1.513261 1.255597 1.408918 1.489583 1.968623 2.281143 1.308400 1.637693 2.094890 1.463403 1.540492 1.649079 1.421400 1.649572 1.629497 1.537114 1.487382 1.413998 1.328909 1.531081 1.364062 1.315265 1.301512 1.217101 1.425783 1.165568 1.377704 1.034374 1.327865 1.316185 1.495520 1.413305 1.329514 1.386812 1.280533 1.199358 1.337936 1.159167 1.248946 1.252511 1.367021 1.312424 1.290366 1.534616 1.367359 1.531184 1.231017 1.265093 1.463396 1.339049 1.322919 1.307881 1.209924 1.323718 1.417076 1.652490 1.219493 1.436693 1.399272 1.496142 1.376770 1.614155 1.294021 1.447805 1.607444 1.266739 1.533741 1.719089 1.522040 1.572743 1.533247 1.519008 1.699216 1.382039 1.716793 1.661454 1.886505 1.624068 1.889003 1.776267 1.779228 1.451950 2.319879 1.775475 1.575700 1.786216 1.538927 2.173828 1.624142 1.857046 2.034458 1.950930 2.112082 1.749195 2.023205 1.929311 2.081113 2.338522 1.859517 2.186410 2.202578 2.670477 2.108641 2.036918 1.853395 2.077676 1.902558 2.078928 1.766372 2.156649 2.344360 2.040992 2.242479 2.216956 2.768710 2.342288 2.524489 2.278852 2.144400 2.230821 2.244227 2.455385 2.133890 2.158442 2.516468 2.421142 2.826242 2.492670 2.588814 2.845809 2.867941 2.859728 2.944447 2.926265 3.047727 2.957460 3.009655 2.831887 3.006617 2.988544 2.894541 2.921361 2.922494 2.960847 2.779049 2.833317 2.796600 2.897415 2.769696 2.685671 2.706281 2.903450 2.724680 2.647026 2.737988 2.646483 2.756667 2.749709 2.716185 2.745901 2.696279 2.661177 2.674344 2.662799 2.750106 2.828856 2.774667 2.774833 2.885776 2.724937 2.765882 2.786853 2.663774 2.929432 2.857643 2.771925 2.934677 3.281440 3.426804 3.194470 2.979848 4.136493 5.142460 5.428915 57.407838 57.404221 57.392549 57.403534 57.397804 57.401786 57.394461 57.402730 57.398353 57.407578 57.405882 57.380729 57.388978 57.397811 57.394746 57.396444 57.389984 57.384792 80.069472 80.073487 105.843767 105.840100 9.579930322370D+02 PT19187.500S 2017-11-10T04:05:03.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13227 0.85936 0.93940 0.91087 1.26278 1.13916 1.05174 0.44849 0.31999 0.20921 1.13241 0.85926 0.96624 0.85378 1.16126 1.13695 1.12436 0.27668 0.35915 0.36997 1.15943 0.83086 0.83242 0.75768 0.99417 1.00261 1.00630 0.15380 0.18645 0.15439 1.15919 0.83113 0.82708 0.70597 0.97029 1.05629 1.07627 0.15385 0.25659 0.32051 1.17437 0.81405 0.73080 0.66250 0.96593 0.69659 0.94900 0.18923 -0.01877 0.16932 1.17423 0.81423 0.71823 0.64335 0.89501 0.88726 0.89951 0.15895 0.12502 0.12835 1.17423 0.81416 0.72663 0.75872 0.97701 0.94391 0.76353 0.22486 0.19315 0.06914 1.17426 0.81425 0.73413 0.70406 0.73925 0.96670 0.97323 0.05270 0.20696 0.20808 1.17426 0.81417 0.73120 0.72413 0.90506 0.92820 0.84358 0.16814 0.18179 0.12659 1.17433 0.81425 0.72962 0.64904 0.79730 0.90353 0.92370 0.09322 0.12497 0.19612 1.17427 0.81410 0.71902 0.60620 0.88424 0.85061 0.90459 0.07406 0.03651 0.14492 1.17433 0.81382 0.74884 0.43138 0.79930 0.90326 0.90913 0.18567 -0.17165 -0.12403 1.17448 0.81403 0.79319 0.24136 0.91665 0.80494 0.79010 0.01514 0.04856 0.12778 1.17439 0.81373 0.77070 0.32824 0.82169 0.97696 0.76248 0.19283 -0.07129 -0.01579 1.17433 0.81408 0.74373 0.68132 0.89864 0.82544 0.89640 0.10042 0.16757 0.17293 1.17422 0.81425 0.72490 0.70476 0.90436 0.90104 0.91627 0.19384 0.18488 0.20977 1.17423 0.81427 0.72676 0.69209 0.86384 0.92700 0.92893 0.12365 0.23054 0.21430 1.17434 0.81393 0.75019 0.55542 0.77332 0.94638 0.91409 0.21545 0.17453 0.08073 1.17424 0.81390 0.74107 0.52899 0.84130 0.91580 0.91309 0.27048 0.21289 0.17302 1.17438 0.81393 0.75831 0.38455 0.76759 0.92586 0.89811 0.15566 -0.18827 -0.16625 1.17432 0.81401 0.74579 0.57150 0.79615 0.91393 0.93111 0.23891 0.05587 0.21441 1.17415 0.81429 0.72336 0.73240 0.93442 0.89157 0.92855 0.24368 0.16364 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0.91806 0.21218 -0.13918 -0.14181 1.17457 0.81407 0.79295 0.26864 0.90366 0.82907 0.74159 0.03603 0.02956 0.15380 1.17445 0.81378 0.76942 0.35855 0.82016 0.95911 0.75254 0.20823 -0.08534 0.00186 1.17435 0.81412 0.74227 0.66763 0.84731 0.81442 0.94721 0.07836 0.12543 0.21681 1.17425 0.81429 0.72356 0.70850 0.91043 0.87806 0.91617 0.20686 0.16123 0.22021 1.17427 0.81430 0.72553 0.69767 0.85312 0.93386 0.91266 0.13121 0.23752 0.20756 1.17438 0.81396 0.75008 0.57224 0.75318 0.94418 0.91567 0.24871 0.16568 0.03166 1.17429 0.81397 0.74020 0.55014 0.81862 0.91536 0.91130 0.29534 0.22264 0.11600 1.17442 0.81399 0.75394 0.41351 0.75875 0.91112 0.90051 0.20271 -0.17301 -0.19394 1.17436 0.81404 0.74475 0.57572 0.78083 0.90584 0.93496 0.25901 0.05891 0.22411 1.17419 0.81431 0.72250 0.73674 0.93116 0.89256 0.90898 0.25177 0.17828 0.19681 0.51278 0.23325 0.50919 0.18340 0.50640 0.22762 0.51266 0.24408 0.50265 0.19262 0.50454 0.20258 0.50864 0.24235 0.50896 0.20942 0.50753 0.23195 0.50851 0.22798 0.50858 0.23489 0.50747 0.23089 0.50473 0.19331 0.50910 0.21800 0.51327 0.25945 0.49296 0.18443 0.51184 0.25083 0.51346 0.27756 0.50667 0.21187 0.51104 0.27685 0.50963 0.25349 0.51188 0.29061 0.51067 0.24549 0.51051 0.26546 0.50955 0.27572 0.51527 0.22769 0.51646 0.24732 0.51477 0.23442 0.50957 0.26587 0.50435 0.23055 0.51033 0.28375 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 50 51 52 53 O O N N 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 H H H H H -0.250235 -0.267241 -0.107026 -0.378950 -0.338689 -0.413678 -0.578039 -0.559241 -0.570038 -0.393642 -0.176271 0.286060 0.256056 0.227248 -0.427915 -0.713570 -0.687703 -0.369751 -0.557844 0.437984 -0.472529 -0.807291 0.253971 0.307404 0.265973 0.243259 0.304735 0.292877 0.249006 0.281614 0.260526 0.263512 0.256522 0.261644 0.301962 0.272900 0.227279 0.322612 0.237338 0.208978 0.281453 0.212111 0.236879 0.197516 0.243837 0.224029 0.214727 0.257038 0.236219 0.250804 0.224563 0.265098 0.205922 1.00000 -4.32269669e+00 -1.57768825e+00 -2.16983247e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.9872 -4.0101 -5.5152 12.9312 -88.4558 -103.8775 -111.4550 5.2679 17.6795 -10.6463 12.8069 -2.6147 -10.1922 5.2679 17.6795 -10.6463 -45.8033 -78.6478 -27.2738 25.7712 -22.9899 -59.0567 24.3235 -33.5417 22.1407 18.5680 -3402.2199 -2471.8094 -2243.8921 -567.7569 14.4877 -505.8087 -28.2844 -85.3588 -43.5303 -981.6293 -948.9225 -777.9289 -39.3342 -61.2121 -195.5035 0 -962.9606122 3.785E-9 3.294E-5 9.5216478,-1.9439998,-7.577648,3.9165523,13.1442709,-7.9152383 C01[X(C18H31N2O2)] -3.5622709 -1.7787039 -2.1571107 @ 0.000050549 -0.000036074 0.000141756 -0.000006737 0.000052170 0.000000363 -0.000031634 -0.000024063 -0.000002103 -0.000009915 -0.000013376 -0.000072046 0.000061407 -0.000011488 -0.000005261 -0.000081436 0.000040631 -0.000002501 0.000020388 0.000040314 0.000046838 -0.000041817 0.000009872 -0.000007562 0.000026452 0.000003648 -0.000044889 -0.000024805 0.000008068 -0.000004520 -0.000024984 0.000022655 -0.000003523 -0.000004979 -0.000121160 0.000096077 0.000064887 -0.000085210 0.000076530 -0.000045850 0.000095895 -0.000129573 -0.000037691 0.000108362 -0.000079630 -0.000007438 0.000030584 -0.000001522 -0.000028705 -0.000005248 -0.000009239 0.000031978 -0.000013296 -0.000067297 0.000014755 -0.000019645 -0.000020379 -0.000009371 -0.000034586 0.000062191 0.000019854 0.000061753 0.000008835 0.000027711 -0.000024127 -0.000012416 -0.000001517 0.000003281 -0.000000719 -0.000014199 0.000012689 -0.000001221 0.000011221 -0.000010760 -0.000006705 0.000014325 -0.000009802 -0.000010683 -0.000011082 -0.000011477 -0.000009428 -0.000010883 -0.000007971 -0.000016067 -0.000000889 -0.000004399 -0.000009728 0.000012757 0.000000633 -0.000004087 0.000015640 0.000000694 -0.000009728 0.000012211 0.000000863 -0.000006376 -0.000005960 -0.000004617 0.000007245 -0.000000399 0.000000554 0.000007277 -0.000012405 0.000001739 0.000003007 -0.000006002 -0.000006807 -0.000002508 -0.000002220 0.000002157 -0.000001156 0.000017132 0.000000718 0.000022736 0.000014622 0.000017524 -0.000011738 0.000004262 -0.000020732 0.000003871 -0.000019358 -0.000003380 0.000003381 0.000002747 0.000005144 0.000007696 0.000001532 -0.000005035 0.000006899 0.000003528 -0.000010492 -0.000003694 0.000008973 -0.000017465 0.000013007 0.000006655 -0.000005486 0.000011342 0.000006650 -0.000009891 -0.000002574 -0.000002898 0.000002993 0.000015034 -0.000005173 -0.000008243 0.000012984 0.000006499 -0.000007302 0.000000754 -0.000001330 0.000005979 0.000002192 -0.000004622 0.000001135 0.000003188 -0.000002435 0.000002075 0.000005672 276.2047999999998 AuxInfo=1/0/N:16,17,22,7,8,9,6,21,18,10,5,19,15,11,20,12,14,13,4,3,2,1/E:(1,2)(4,5,6)/CRV:8.3,9.3,12.3,15.3,16.3,17.3,18.3,20.4,21.1/rA:53OO1N4NCCCCCCCC3C3C3CCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s3;s3;s4s6;;s11;s2s4;s1s12;s1s13;s11;s11;s12;s14;s19;s18s20;s20;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s4;s11;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000208469 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C18H31N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 1 1 AuxInfo=1/0/N:16,17,22,7,8,9,6,21,18,10,5,19,15,11,20,12,14,13,4,3,2,1/E:(1,2)(4,5,6)/CRV:8.3,9.3,12.3,15.3,16.3,17.3,18.3,20.4,21.1/rA:53OO1N4NCCCCCCCC3C3C3CCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s3;s3;s4s6;;s11;s2s4;s1s12;s1s13;s11;s11;s12;s14;s19;s18s20;s20;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s4;s11;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19507.inp" -scrdir="/scratch/" chk=000208469-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 000208469 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 16 16 14 14 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 1 1 1 1 1 15.9949146 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 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 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 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| 0.000304 0.000084 0.083673 0.023785 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.958614e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2012.3774976589 282 652 282 84 84 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 53 53 53 1.00e+00 60 F C18H31N2O2(1+) 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 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:16,17,22,7,8,9,6,21,18,10,5,19,15,11,20,12,14,13,4,3,2,1/E:(1,2)(4,5,6)/CRV:8.3,9.3,12.3,15.3,16.3,17.3,18.3,20.4,21.1/rA:53OO1N4NCCCCCCCC3C3C3CCCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s3;s3;s4s6;;s11;s2s4;s1s12;s1s13;s11;s11;s12;s14;s19;s18s20;s20;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s4;s11;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3295943 0.2159747 0.1925490 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= 18915 NPrTT= 94083 LenC2= 17216 LenP2D= 53400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.13D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 273 273 274 275 276 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -962.490111961904 -962.425154141936 0.064957819967 -962.766804887830 -0.341650745893 -962.747233636148 0.019571251682 -962.922664575068 -0.175430938920 -962.959013845989 -0.036349270921 -962.959779333972 -0.000765487982 -962.960443436583 -0.000664102611 -962.960462524306 -0.000019087723 -962.960465201933 -0.000002677627 -962.960551413928 -0.000086211995 -962.960551940458 -0.000000526530 -962.960551825506 0.000000114952 -962.960552193421 -0.000000367915 -962.960552202413 -0.000000008993 -962.960552202605 -0.000000000192 -962.960552202696 -0.000000000091 -962.960552202696 0.000000000000 -962.960552203 18 9.579933452878e+02 -6.244334780586e+03 2.311003385437e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738196. IVT= 261088 IEndB= 261088 NGot= 939524096 MDV= 143118353 LenX= 143118353 LenY= 143038388 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= 39903 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523280 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807492404. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 3.02D+02 7.38D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 8.71D+01 2.12D+00. 159 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 1.59D-01 2.80D-02. 159 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 4.16D-05 3.90D-04. 70 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 2.51D-09 4.52D-06. 3 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 1.98D-13 5.01D-08. 1 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 2.59D-16 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 710 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.173 -4.081 212.004 -23.492 -3.763 199.384 326.256 -13.628 382.009 -67.097 -13.726 375.850 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7411.500S 2017-11-10T04:36:16.000+01:00 -18.89295 -18.85507 -14.27040 -14.15758 -10.12340 -10.09169 -10.08866 -10.08421 -10.07155 -10.07125 -10.07078 -10.06115 -10.04167 -10.01790 -10.00617 -10.00471 -9.99865 -9.99662 -9.99076 -9.98503 -9.96033 -9.94988 -1.07943 -1.06866 -1.05957 -0.97131 -0.87938 -0.86185 -0.82297 -0.82160 -0.81271 -0.80278 -0.78249 -0.77039 -0.75364 -0.72187 -0.70977 -0.68884 -0.68610 -0.65068 -0.64508 -0.63267 -0.61684 -0.61041 -0.60271 -0.59704 -0.58710 -0.56074 -0.55652 -0.54729 -0.54080 -0.53114 -0.52714 -0.51783 -0.51487 -0.50470 -0.50107 -0.49774 -0.49621 -0.49115 -0.48137 -0.47546 -0.47441 -0.47136 -0.46980 -0.46248 -0.45730 -0.44992 -0.44471 -0.44006 -0.43378 -0.42784 -0.41984 -0.40598 -0.40066 -0.39047 -0.37651 -0.37049 -0.36543 -0.35528 -0.34614 -0.32401 -0.31528 -0.29118 -0.15907 -0.13600 -0.12883 -0.12291 -0.08236 -0.07438 -0.07232 -0.06848 -0.06506 -0.04882 -0.03669 -0.03223 -0.02125 -0.01850 -0.01271 -0.00778 -0.00443 0.00175 0.00411 0.00817 0.01204 0.01704 0.02252 0.02803 0.02919 0.03621 0.04225 0.04638 0.04766 0.04960 0.05271 0.05474 0.06165 0.06257 0.06722 0.07146 0.07411 0.07909 0.08201 0.08450 0.08925 0.09481 0.09993 0.10381 0.10795 0.11377 0.11557 0.12092 0.12258 0.12982 0.13280 0.14441 0.14712 0.14936 0.15435 0.16261 0.16498 0.16969 0.17448 0.18191 0.18273 0.18464 0.18887 0.19387 0.19777 0.21358 0.21697 0.21786 0.22760 0.22978 0.24070 0.24507 0.25059 0.25920 0.26120 0.26637 0.27317 0.27781 0.28371 0.28978 0.29384 0.30071 0.30282 0.31173 0.31627 0.32565 0.33549 0.34338 0.35145 0.35951 0.36127 0.37104 0.37810 0.38576 0.39605 0.40198 0.40678 0.41441 0.41950 0.43184 0.43724 0.46186 0.47892 0.48389 0.51544 0.52206 0.52661 0.53203 0.54398 0.55736 0.57070 0.57521 0.58946 0.62521 0.65032 0.66088 0.67475 0.67916 0.69327 0.70754 0.72178 0.75245 0.76141 0.76642 0.79115 0.79426 0.80061 0.81465 0.82387 0.83518 0.85485 0.86233 0.86846 0.88224 0.90115 0.91104 0.91314 0.92453 0.92998 0.93531 0.95733 0.96933 0.98452 0.99099 0.99711 1.00035 1.00347 1.01117 1.02079 1.02701 1.03589 1.04121 1.04751 1.05384 1.06770 1.07893 1.09012 1.11447 1.12176 1.14446 1.14645 1.17119 1.17731 1.17950 1.19304 1.24414 1.25270 1.27554 1.29215 1.32415 1.34375 1.36511 1.39116 1.41964 1.65255 1.75267 22.22623 22.31431 22.33837 22.41056 22.43287 22.45165 22.45439 22.46780 22.47301 22.49918 22.51012 22.52454 22.54378 22.57179 22.60257 22.61526 22.62397 22.70661 31.30770 31.35263 41.46104 41.48331 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 50 51 52 53 O O N N 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 H H H H H -0.250185 -0.267133 -0.106948 -0.378855 -0.338800 -0.413613 -0.577863 -0.559142 -0.570001 -0.393620 -0.176337 0.286267 0.255748 0.226809 -0.427782 -0.713434 -0.687783 -0.369607 -0.557861 0.438053 -0.472498 -0.807272 0.253983 0.307424 0.265962 0.243239 0.304695 0.292813 0.248974 0.281558 0.260526 0.263481 0.256505 0.261637 0.301931 0.272909 0.227239 0.322611 0.237359 0.208963 0.281428 0.212077 0.236855 0.197494 0.243836 0.224062 0.214740 0.256999 0.236213 0.250789 0.224554 0.265096 0.205906 1.00000 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 O N N C C C C C C C C C C C C C C C C C C -0.250185 -0.267133 -0.106948 -0.056244 0.222607 0.095588 0.268619 0.246423 0.250072 0.106529 0.061022 0.286267 0.255748 0.226809 0.062608 -0.067007 -0.005146 -0.112609 -0.321649 0.438053 -0.221709 -0.111716 1.00000 -4.24262735e+00 -1.54235696e+00 3.58984164e-01 2.14172977e+02 -4.08118745e+00 2.12003514e+02 -2.34917974e+01 -3.76269732e+00 1.99384287e+02 -11.4585 -5.5757 -0.0010 -0.0009 -0.0004 5.2456 11.2725 26.6194 43.0825 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.9491 26.0102 42.9234 48.1682 52.5215 62.3445 66.4092 85.0433 93.6980 110.6351 138.1518 162.2956 178.8599 182.1487 200.0566 213.4458 223.2447 234.5885 243.6173 249.7785 260.8437 267.6252 286.4771 297.3954 306.6305 344.1991 353.3890 355.9348 365.7812 396.1882 416.8649 427.3304 430.2540 455.2176 463.9403 488.2724 509.4070 528.3058 558.4879 574.9212 593.3955 617.1528 683.3753 713.1644 721.3883 743.0926 748.8739 766.7176 831.8286 849.2842 853.6454 875.3601 878.3170 902.2201 907.6934 912.4358 921.7326 941.8256 956.0879 960.7253 963.2322 986.5834 992.0972 1017.7405 1039.1293 1051.6645 1059.9165 1067.2916 1073.3494 1089.2903 1095.1224 1114.1510 1118.7234 1132.3337 1154.2270 1165.4760 1191.2748 1201.3339 1214.7206 1219.5296 1243.7343 1252.6400 1260.8620 1273.7614 1277.1466 1282.9352 1295.6827 1323.3250 1327.2005 1340.0127 1347.8325 1359.8190 1376.7323 1381.4700 1381.9570 1396.0715 1399.3660 1404.6627 1425.4282 1430.4582 1448.7767 1455.8144 1458.2430 1461.0697 1462.5963 1464.7506 1465.4494 1468.7326 1469.0446 1474.8353 1475.5776 1481.0331 1485.0375 1488.1391 1489.9896 1492.1923 1495.9907 1498.8426 1501.0856 1576.5313 1608.4418 1617.9941 2973.1907 2975.8412 2980.2045 2983.1749 2996.0652 3000.4763 3009.4189 3011.7153 3019.2939 3024.0176 3028.5302 3054.9765 3063.4041 3063.4460 3077.7141 3078.6609 3078.7970 3083.1273 3089.7621 3095.7773 3109.4204 3126.6689 3126.9669 3132.4582 3133.7622 3136.9375 3140.6291 3147.9706 3155.3086 3156.7873 3540.2471 3.8216 3.5165 3.2207 3.4145 3.1216 4.0944 1.0861 4.2132 3.6063 2.7833 4.0557 2.2591 2.8071 1.8751 1.7346 1.9864 2.4831 1.5758 2.6199 1.0960 1.0932 2.1555 1.2080 3.0565 3.4048 2.2857 2.8436 2.9534 3.0145 3.4216 2.8554 2.7578 2.3036 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