Gaussian 09 GINC-KIMIK2025 CBGUSER 000128300 EM64L-G09RevD.01 3-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.2047999999998 0 1 AuxInfo=1/0/N:22,19,18,15,13,12,8,11,16,17,6,7,20,21,9,14,10,5,4,3,2,1/E:(9,10)(13,14)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1,22.1/rA:48O1O1NN2CCCCC3C3CCCC3CC3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s1s3s5;s7;s8;s12;s2s3s11;s13;s9;s9;s15;s18;s4s16;s4s17;s19;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s3;s15;s15;s16;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-658.inp" -scrdir="/scratch/" chk=000128300.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000128300 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 12 13 13 13 15 15 15 16 16 17 17 18 18 18 19 19 19 20 21 22 22 22 10 14 10 14 35 20 21 6 7 9 10 8 23 24 11 25 26 12 27 28 16 17 14 29 30 13 31 32 15 33 34 18 36 37 20 38 21 39 19 40 41 22 42 43 44 45 46 47 48 1.2326 1.2309 1.3944 1.3898 1.0165 1.3519 1.352 1.5465 1.5454 1.5391 1.5375 1.5285 1.0974 1.0988 1.521 1.0946 1.0961 1.5296 1.0933 1.0934 1.386 1.3862 1.5069 1.0959 1.0949 1.5296 1.0969 1.0968 1.5305 1.0967 1.0968 1.5302 1.0968 1.0966 1.3856 1.0837 1.3856 1.0825 1.5302 1.0973 1.0971 1.5208 1.0965 1.0966 1.0849 1.0851 1.0945 1.0944 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 14 20 6 6 6 7 7 9 5 5 5 8 8 23 5 5 5 11 11 25 6 6 6 12 12 27 5 5 16 1 1 3 7 7 7 14 14 29 8 8 8 13 13 31 12 12 12 15 15 33 2 2 3 13 13 13 18 18 36 9 9 20 9 9 21 15 15 15 19 19 40 18 18 18 22 22 42 4 4 16 4 4 17 19 19 19 46 46 47 3 3 3 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 14 35 35 21 7 9 10 9 10 10 8 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 16 17 17 3 5 5 14 29 30 29 30 30 13 31 32 31 32 32 15 33 34 33 34 34 3 11 11 18 36 37 36 37 37 20 38 38 21 39 39 19 40 41 40 41 41 22 42 43 42 43 43 16 44 44 17 45 45 46 47 48 47 48 48 128.971 115.4743 115.5516 116.3649 108.4216 108.5473 107.1865 112.1447 107.5684 112.7772 111.5115 111.0393 110.2725 108.4136 109.2775 106.1592 111.406 111.8602 111.8089 105.3593 109.4654 106.6332 111.3151 112.5394 111.1841 108.2098 106.0441 107.239 119.82 119.818 120.3621 121.5623 122.4158 115.961 111.4672 109.3255 111.6761 108.191 108.3716 107.6753 111.3447 109.6128 109.578 109.367 109.6843 107.1597 111.3236 109.6812 109.518 109.5891 109.4785 107.1567 122.8963 121.3827 115.6806 111.2219 109.6251 109.7463 109.4084 109.5659 107.1844 117.5984 122.7153 119.6861 117.5924 124.0958 118.3118 113.3712 109.208 109.3017 108.9182 109.0883 106.7393 113.545 109.306 109.3214 108.8784 108.7422 106.8288 124.0393 115.1664 120.7943 124.0429 115.1454 120.8117 110.8677 110.3524 110.8867 108.1735 108.2888 108.1743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D130 D131 D132 D133 D134 D135 D136 14 14 35 35 10 10 35 35 21 21 20 20 7 7 7 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 7 7 10 10 6 6 7 7 9 9 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 5 5 17 17 5 5 16 16 7 7 29 29 30 30 8 8 8 31 31 31 32 32 32 12 12 12 33 33 33 34 34 34 13 13 13 36 36 36 37 37 37 9 9 38 38 9 9 39 39 15 15 15 40 40 40 41 41 41 18 18 18 42 42 42 43 43 43 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 10 10 10 10 14 14 14 14 20 20 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 1 5 1 5 2 11 2 11 16 44 17 45 8 23 24 8 23 24 8 23 24 11 25 26 11 25 26 11 25 26 16 17 16 17 16 17 1 3 1 3 1 3 12 27 28 12 27 28 12 27 28 14 29 30 14 29 30 14 29 30 13 31 32 13 31 32 13 31 32 20 38 20 38 21 39 21 39 2 3 2 3 2 3 15 33 34 15 33 34 15 33 34 18 36 37 18 36 37 18 36 37 19 40 41 19 40 41 19 40 41 4 44 4 44 4 45 4 45 22 42 43 22 42 43 22 42 43 46 47 48 46 47 48 46 47 48 178.6746 -4.0987 -0.6436 176.583 177.1598 -0.5552 -3.5224 178.7626 0.0215 -179.9328 -0.0254 179.9966 59.4706 -61.5526 -178.9367 -178.4683 60.5085 -56.8756 -56.3806 -177.4038 65.2121 -174.7258 -57.0924 62.428 65.4383 -176.9284 -57.408 -59.1226 58.5107 178.0311 -61.4035 118.6187 58.3591 -121.6188 179.9822 0.0043 -33.4546 149.3447 -149.8706 32.9287 85.9508 -91.2499 178.623 56.9467 -63.3823 -58.8342 179.4895 59.1606 56.4551 -65.2212 174.4498 56.3489 175.9131 -65.0335 -65.1461 54.4181 173.4715 -179.4719 -59.9077 59.1457 -178.6303 -57.4845 59.8483 -54.4694 66.6764 -175.9908 60.3167 -178.5375 -61.2046 -179.9867 -0.1598 -0.0089 179.8179 179.9832 -0.0544 0.0054 179.9679 156.8095 -25.4379 36.5752 -145.6722 -79.9052 97.8474 -178.6411 59.9014 -57.4326 60.0696 -61.388 -178.7219 -57.1816 -178.6392 64.0269 178.6654 57.5394 -59.9292 -59.8234 179.0506 61.582 57.4339 -63.6922 178.8392 -178.7124 -57.0728 59.3619 -57.4595 64.18 -179.3852 59.777 -178.5835 -62.1487 -0.005 179.9468 -179.8373 0.1144 0.0126 179.9894 -179.9521 0.0247 178.8822 -59.3403 57.2686 57.0806 178.8581 -64.533 -59.0731 62.7044 179.3132 60.123 179.953 -60.2036 -61.8923 57.9377 177.781 -177.9408 -58.1109 61.7325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 286 288 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= 13772 LenP2D= 42709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.05D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 286 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00283 0.00347 0.00362 0.00369 0.00371 0.00396 0.00490 0.00568 0.00745 0.00910 0.01301 0.01609 0.01790 0.02128 0.02263 0.02283 0.02294 0.02296 0.02316 0.02331 0.02505 0.02628 0.03449 0.03458 0.03469 0.03501 0.03525 0.03570 0.03604 0.03801 0.04099 0.04651 0.04789 0.04810 0.04815 0.04824 0.04871 0.04877 0.04973 0.05111 0.05541 0.05607 0.05640 0.06533 0.08131 0.08255 0.08431 0.08440 0.08450 0.08455 0.08461 0.08773 0.08788 0.09000 0.09582 0.11487 0.12041 0.12269 0.12272 0.12288 0.12296 0.12369 0.12542 0.14426 0.15869 0.15893 0.15972 0.16000 0.16004 0.16015 0.16026 0.16073 0.17057 0.19554 0.21097 0.21742 0.21886 0.21912 0.21952 0.21981 0.22022 0.22870 0.23216 0.23812 0.24473 0.24809 0.25052 0.25989 0.28125 0.28197 0.29103 0.29348 0.29388 0.29393 0.29415 0.29476 0.30044 0.30676 0.30992 0.31490 0.33026 0.33692 0.33893 0.33985 0.34011 0.34012 0.34034 0.34039 0.34044 0.34047 0.34061 0.34067 0.34100 0.34162 0.34273 0.34287 0.34301 0.34313 0.34353 0.34366 0.34516 0.35282 0.35394 0.35510 0.35682 0.36018 0.43725 0.43971 0.44887 0.45334 0.46358 0.48409 0.49044 0.53063 0.53836 0.86602 0.90717 RFO step: Lambda=-1.46641190D-08. 1 2 3 0.00145181 0.00000136 0.00000000 0.00000083 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 2.38278 2.37600 2.66615 2.67690 1.94369 2.58017 2.58304 2.96477 2.93718 2.93478 2.92404 2.91992 2.09452 2.08987 2.91366 2.08783 2.08680 2.92198 2.09464 2.09482 2.68046 2.68195 2.87397 2.08463 2.09272 2.91957 2.09620 2.09850 2.92023 2.09775 2.09840 2.92016 2.09833 2.09779 2.67090 2.06800 2.66852 2.06857 2.92113 2.09834 2.09817 2.91780 2.09617 2.09643 2.07146 2.07074 2.09096 2.08929 2.09103 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0.00034 0.00004 0.00004 0.00003 0.00004 0.00004 0.00003 0.00001 0.00001 0.00001 2.38278 2.37600 2.66613 2.67687 1.94368 2.58018 2.58303 2.96471 2.93716 2.93482 2.92407 2.91994 2.09452 2.08987 2.91362 2.08782 2.08682 2.92195 2.09463 2.09481 2.68043 2.68193 2.87395 2.08463 2.09271 2.91956 2.09620 2.09850 2.92022 2.09774 2.09839 2.92015 2.09834 2.09779 2.67088 2.06800 2.66851 2.06858 2.92115 2.09833 2.09816 2.91779 2.09616 2.09643 2.07145 2.07074 2.09096 2.08929 2.09102 2.24827 2.01524 2.01951 2.02834 1.94767 1.86178 1.90266 1.96978 1.89172 1.88856 2.02607 1.87647 1.87448 1.91584 1.89783 1.86663 1.96489 1.89433 1.92295 1.90064 1.92526 1.85190 1.94899 1.91599 1.93170 1.89881 1.89665 1.86964 2.12867 2.11392 2.03749 2.08124 2.16386 2.03788 1.95524 1.95328 1.93747 1.87299 1.87727 1.86299 1.97344 1.90354 1.91074 1.90880 1.90719 1.85648 1.97681 1.90663 1.90856 1.90657 1.90657 1.85473 2.09434 2.17645 2.01240 1.97774 1.90769 1.90669 1.90672 1.90693 1.85399 2.08909 2.12371 2.07035 2.08839 2.10818 2.08660 1.97813 1.90859 1.90817 1.90568 1.90544 1.85371 1.97219 1.90495 1.90521 1.91193 1.91166 1.85416 2.16112 2.02048 2.10158 2.16189 2.01943 2.10187 1.93714 1.94675 1.93702 1.88112 1.87774 1.88127 -3.13958 -0.01892 -0.01838 3.10228 3.10728 -0.03400 -0.01388 3.12803 -0.00577 3.13675 0.00238 -3.13765 0.94202 -1.21043 3.06934 3.10079 0.94834 -1.05508 -1.14687 2.98387 0.98044 -3.07288 -0.96757 1.05320 1.11393 -3.06395 -1.04318 -0.97754 1.12777 -3.13464 -1.65439 1.39976 0.49062 -2.73842 2.58391 -0.64513 -0.52775 2.63587 -2.65097 0.51265 1.49063 -1.62893 3.00145 0.89399 -1.16626 -1.14996 3.02577 0.96552 0.88655 -1.22091 3.00202 0.95574 3.06034 -1.14329 -1.14594 0.95866 3.03821 3.11156 -1.06702 1.01253 3.10474 -1.05077 0.97394 -1.06099 1.06668 3.09139 0.96904 3.09672 -1.16175 3.06465 -0.06806 0.00688 -3.12583 -3.06852 0.06568 -0.00999 3.12421 2.71265 -0.42928 0.56206 -2.57986 -1.43681 1.70446 3.12542 0.99609 -1.02705 1.00070 -1.12863 3.13142 -1.02498 3.12888 1.10574 3.13652 1.00561 -1.01619 -1.01731 3.13496 1.11317 1.00470 -1.12622 3.13517 3.13781 -1.01487 1.00793 -1.01392 1.11659 3.13938 1.00748 3.13798 -1.12241 0.00109 -3.14147 3.13407 -0.00849 0.00563 -3.13760 -3.12866 0.01129 3.14115 -1.01019 1.00947 1.00903 3.14087 -1.12265 -1.01062 1.12122 3.14088 1.04595 -3.13930 -1.04125 -1.08198 1.01596 3.11401 -3.10917 -1.01123 1.08682 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.007586 0.001452 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.446155e-08 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 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 12 13 13 13 15 15 15 16 16 17 17 18 18 18 19 19 19 20 21 22 22 22 10 14 10 14 35 20 21 6 7 9 10 8 23 24 11 25 26 12 27 28 16 17 14 29 30 13 31 32 15 33 34 18 36 37 20 38 21 39 19 40 41 22 42 43 44 45 46 47 48 1.2609 1.2573 1.4109 1.4166 1.0286 1.3654 1.3669 1.5689 1.5543 1.553 1.5473 1.5452 1.1084 1.1059 1.5418 1.1048 1.1043 1.5462 1.1084 1.1085 1.4184 1.4192 1.5208 1.1031 1.1074 1.545 1.1093 1.1105 1.5453 1.1101 1.1104 1.5453 1.1104 1.1101 1.4134 1.0943 1.4121 1.0946 1.5458 1.1104 1.1103 1.544 1.1092 1.1094 1.0962 1.0958 1.1065 1.1056 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 14 20 6 6 6 7 7 9 5 5 5 8 8 23 5 5 5 11 11 25 6 6 6 12 12 27 5 5 16 1 1 3 7 7 7 14 14 29 8 8 8 13 13 31 12 12 12 15 15 33 2 2 3 13 13 13 18 18 36 9 9 20 9 9 21 15 15 15 19 19 40 18 18 18 22 22 42 4 4 16 4 4 17 19 19 19 46 46 47 3 3 3 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 14 35 35 21 7 9 10 9 10 10 8 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 16 17 17 3 5 5 14 29 30 29 30 30 13 31 32 31 32 32 15 33 34 33 34 34 3 11 11 18 36 37 36 37 37 20 38 38 21 39 39 19 40 41 40 41 41 22 42 43 42 43 43 16 44 44 17 45 45 46 47 48 47 48 48 128.8173 115.4642 115.7097 116.214 111.5992 106.6745 109.0124 112.857 108.3808 108.2103 116.0841 107.5146 107.3959 109.7713 108.7395 106.9507 112.5743 108.5388 110.1814 108.9007 110.306 106.1069 111.672 109.7796 110.6759 108.7931 108.669 107.1227 121.9539 121.1334 116.7352 119.2478 123.9817 116.7585 112.0237 111.9157 111.0048 107.3152 107.5643 106.7429 113.0644 109.0649 109.4779 109.3693 109.2744 106.3697 113.2682 109.2411 109.3492 109.236 109.238 106.2691 119.9957 124.7032 115.3011 113.3102 109.3043 109.2465 109.2472 109.2613 106.2268 119.6988 121.6812 118.618 119.6578 120.7922 119.5486 113.3427 109.3508 109.3288 109.1888 109.1727 106.209 112.996 109.1471 109.1628 109.5449 109.5297 106.2344 123.8236 115.7667 120.4098 123.868 115.7046 120.4273 110.9893 111.5407 110.9831 107.7804 107.5865 107.7888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D129 D130 D131 D132 D133 D134 D135 14 14 35 35 10 10 35 35 21 21 20 20 7 7 7 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 7 7 10 10 6 6 7 7 9 9 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 5 5 17 17 5 5 16 16 7 7 29 29 30 30 8 8 8 31 31 31 32 32 32 12 12 12 33 33 33 34 34 34 13 13 13 36 36 36 37 37 37 9 9 38 38 9 9 39 39 15 15 15 40 40 40 41 41 41 18 18 18 42 42 42 43 43 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 10 10 10 10 14 14 14 14 20 20 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 1 5 1 5 2 11 2 11 16 44 17 45 8 23 24 8 23 24 8 23 24 11 25 26 11 25 26 11 25 26 16 17 16 17 16 17 1 3 1 3 1 3 12 27 28 12 27 28 12 27 28 14 29 30 14 29 30 14 29 30 13 31 32 13 31 32 13 31 32 20 38 20 38 21 39 21 39 2 3 2 3 2 3 15 33 34 15 33 34 15 33 34 18 36 37 18 36 37 18 36 37 19 40 41 19 40 41 19 40 41 4 44 4 44 4 45 4 45 22 42 43 22 42 43 22 42 43 46 47 48 46 47 48 46 47 -179.9111 -1.1235 -1.0523 177.7352 178.0499 -1.9241 -0.8065 179.2194 -0.3304 179.7276 0.1377 -179.7759 53.9938 -69.3339 175.879 177.6834 54.3557 -60.4314 -65.6847 170.9875 56.2005 -176.0844 -55.4589 60.3274 63.797 -175.5775 -59.7912 -56.0336 64.5919 -179.6218 -94.6536 80.3455 28.2534 -156.7475 148.1821 -36.8188 -30.214 151.0618 -151.8673 29.4085 85.4346 -93.2896 171.9487 51.1985 -66.8446 -65.908 173.3418 55.2987 50.778 -69.9722 171.9847 54.7707 175.355 -65.4953 -65.6467 54.9375 174.0872 178.2897 -61.1261 58.0236 177.8629 -60.23 55.7797 -60.8132 61.094 177.1037 55.4982 177.4054 -66.5849 175.5975 -3.8937 0.39 -179.1012 -175.8164 3.759 -0.5668 179.0085 155.4237 -24.6036 32.2046 -147.8227 -82.3267 97.646 179.0627 57.0614 -58.8549 57.3265 -64.6749 179.4089 -58.7403 179.2584 63.3421 179.6795 57.5892 -58.2543 -58.3164 179.5934 63.7499 57.535 -64.5553 179.6013 179.7534 -58.1754 57.7188 -58.1245 63.9467 179.8409 57.6953 179.7666 -64.3392 0.0637 -179.9969 179.5704 -0.4902 0.3184 -179.772 -179.2623 0.6473 179.9544 -57.9009 57.8179 57.793 179.9376 -64.3436 -57.924 64.2206 179.9394 59.926 -179.8707 -59.6609 -61.9954 58.2079 178.4177 -178.1434 -57.9401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.2047999999998 AuxInfo=1/0/N:22,19,18,15,13,12,8,11,16,17,6,7,20,21,9,14,10,5,4,3,2,1/E:(9,10)(13,14)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1,22.1/rA:48O1O1NN2CCCCC3C3CCCC3CC3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s1s3s5;s7;s8;s12;s2s3s11;s13;s9;s9;s15;s18;s4s16;s4s17;s19;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s3;s15;s15;s16;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.595887 0.000000 2.294114 2.303265 0.000000 5.604002 6.662798 5.684102 0.000000 2.432082 4.186790 2.487083 4.325733 0.000000 2.783988 5.563687 3.705047 5.035947 1.546520 0.000000 3.606377 3.627235 2.734409 5.112620 1.545407 2.508091 0.000000 3.044080 5.726226 3.926857 6.529331 2.541942 1.528461 2.964702 0.000000 3.270342 4.774900 3.345430 2.786612 1.539121 2.504974 2.559368 3.878380 0.000000 1.232570 3.619123 1.394440 5.121119 1.537533 2.482125 2.487313 2.902929 2.562271 0.000000 4.164472 2.391147 2.453075 5.221160 2.533303 3.873045 1.521026 4.331243 3.089586 2.932709 0.000000 4.163886 7.245108 5.405771 7.453957 3.902647 2.524975 4.375650 1.529592 5.028996 4.302345 5.809177 0.000000 5.007961 7.791618 6.101045 8.900239 5.067825 3.884965 5.302184 2.526349 6.359230 5.203328 6.631354 1.529586 0.000000 3.609624 1.230885 1.389847 5.809033 2.958359 4.340334 2.502368 4.598338 3.654642 2.512754 1.506889 6.127043 6.799329 0.000000 6.300525 9.317276 7.582512 9.927094 6.390928 5.051753 6.691615 3.886945 7.555453 6.605560 8.079174 2.526778 1.530495 8.308017 0.000000 4.556484 5.740327 4.599182 2.417631 2.532131 3.050902 3.096808 4.490828 1.386046 3.852019 3.718973 5.429555 6.840535 4.662442 7.901332 0.000000 3.297692 4.830005 3.417289 2.417703 2.532220 3.561669 3.633416 4.854584 1.386180 2.831818 3.744845 6.006592 7.298707 3.880736 8.500212 2.405186 0.000000 7.345179 10.068192 8.480454 11.339394 7.593460 6.372534 7.747258 5.051685 8.865921 7.657559 9.042624 3.886116 2.525780 9.168338 1.530235 9.276365 9.792110 0.000000 8.687005 11.578165 9.946263 12.459358 8.925696 7.608376 9.130390 6.398001 10.112604 9.056793 10.474936 5.083622 3.906206 10.653812 2.557513 10.427824 11.045313 1.530202 0.000000 5.538234 6.580755 5.592352 1.351942 3.791210 4.325270 4.386904 5.813228 2.370778 4.929069 4.741105 6.671547 8.126807 5.617881 9.115563 1.385636 2.728820 10.533021 11.627429 0.000000 4.607233 5.840611 4.714058 1.352049 3.791177 4.683364 4.763826 6.086079 2.370758 4.216743 4.760406 7.128323 8.498986 5.017939 9.616456 2.728727 1.385566 10.969887 12.159892 2.297667 0.000000 9.812459 12.453198 10.948382 13.842469 10.144365 8.910607 10.245816 7.602488 11.409623 10.175358 11.514973 6.404188 5.077427 11.618785 3.919977 11.776233 12.331879 2.552137 1.520756 13.013288 13.495976 0.000000 3.861038 6.204379 4.577128 4.973136 2.194225 1.097409 2.769022 2.144799 2.758990 3.456550 4.210127 2.736650 4.162518 4.986687 5.152025 2.767976 4.004239 6.534359 7.666300 4.024482 4.918733 9.016092 0.000000 2.624554 6.199279 4.132612 4.916745 2.185578 1.098828 3.474123 2.156983 2.718252 2.760859 4.701477 2.731635 4.150763 4.989099 5.146309 3.324746 3.468404 6.533391 7.675316 4.388317 4.493243 9.031615 1.755827 0.000000 3.723350 3.736515 2.883762 6.168905 2.201430 2.743576 1.094645 2.585239 3.517635 2.732644 2.096135 3.980766 4.633836 2.723523 6.077711 4.100658 4.542860 6.988159 8.417877 5.431604 5.757825 9.441685 3.095440 3.767590 0.000000 4.514347 4.482568 3.808867 5.053146 2.201926 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2.172998 1.105912 3.514785 2.169909 2.697627 2.704350 4.739084 2.714145 4.186661 4.999884 5.180376 3.778462 2.938956 6.608960 7.723837 4.721950 4.109331 9.114989 1.779402 0.000000 3.787105 3.868855 2.954753 6.296768 2.174499 2.767334 1.104831 2.682381 3.525411 2.768088 2.168302 4.179664 4.874365 2.822401 6.381262 4.046406 4.723576 7.326308 8.793311 5.456375 5.954560 9.838664 3.202270 3.751885 0.000000 4.577598 4.585150 3.847765 5.190327 2.195348 2.831844 1.104288 3.411192 2.841417 3.485138 2.185971 4.718956 5.699736 3.493728 7.062158 2.755582 4.249370 8.169356 9.530405 4.120744 5.197744 10.687239 2.680822 3.841578 1.765520 0.000000 2.782043 5.566504 3.690828 7.013258 2.836200 2.185245 3.321354 1.108434 4.261812 2.772727 4.519911 2.173425 2.821338 4.521076 4.250622 5.311559 4.886048 5.290481 6.690387 6.578117 6.252894 7.826169 3.099172 2.571891 2.755562 3.927681 0.000000 4.137088 5.927579 4.474636 7.001550 2.968121 2.196792 2.843671 1.108530 4.317602 3.675038 4.281013 2.171877 2.777430 4.835664 4.230466 4.937519 5.322289 5.248900 6.664797 6.267930 6.563115 7.786831 2.504959 3.094535 2.208954 2.971399 1.783533 0.000000 5.190070 2.629551 3.325246 6.314966 3.541032 4.779542 2.205414 5.126004 4.158745 3.947364 1.103137 6.633948 7.368374 2.128034 8.873385 4.178877 5.347822 9.781743 11.261531 5.356376 6.273105 12.257529 5.027402 5.656568 2.500752 2.560664 5.131341 4.664784 0.000000 4.635515 2.915656 3.027928 4.632577 2.885536 4.343113 2.197206 5.197088 2.854361 3.414813 1.107420 6.659308 7.703157 2.134442 9.131503 2.764168 3.914924 10.249122 11.652616 3.774824 4.647946 12.803711 4.527224 5.010984 3.096102 2.529652 5.299069 5.040010 1.774018 0.000000 4.064592 7.845593 5.753294 7.300050 4.223400 2.795079 5.120612 2.177572 5.125931 4.489859 6.515441 1.109259 2.180401 6.705212 2.805991 6.080559 5.405622 4.251563 5.278274 7.070736 6.524138 6.683931 3.228679 2.492006 4.838355 5.372782 2.503981 3.086256 7.227921 7.056033 0.000000 5.070101 8.112135 6.281342 7.223967 4.287892 2.766398 4.819732 2.183831 5.126958 5.081871 6.349100 1.110477 2.180077 6.922259 2.816053 5.709040 5.747997 4.254418 5.288113 6.725347 6.758370 6.688947 2.609629 2.974208 4.563132 4.709617 3.092057 2.546415 6.911346 6.848852 1.777061 0.000000 5.056711 7.903492 6.176519 9.246432 5.319535 4.245266 5.647138 2.798918 6.654627 5.322750 6.921348 2.179349 1.110079 6.967042 2.179592 7.593011 7.204769 2.813040 4.253454 8.813895 8.495382 5.277490 4.802843 4.431236 4.888848 6.004951 2.586046 3.079704 7.346598 7.761288 2.539221 3.095258 0.000000 5.904232 8.185385 6.685518 9.191228 5.381920 4.233894 5.390857 2.814848 6.663690 5.842491 6.781079 2.181008 1.110424 7.192490 2.179874 7.307086 7.470996 2.807090 4.252126 8.545616 8.681045 5.272733 4.416038 4.723021 4.634310 5.433577 3.171726 2.555181 7.053025 7.587872 3.096351 2.531176 1.776506 0.000000 2.475178 2.496648 1.028555 6.446909 3.440428 4.565444 3.778053 4.868814 4.179202 2.072754 3.407534 6.205953 6.970230 2.080547 8.361950 5.292435 4.378364 9.312115 10.709807 6.291525 5.573397 11.747432 5.503284 4.725863 3.842167 4.866359 4.171437 5.216642 4.145099 3.915931 6.207976 6.952882 6.501924 7.230592 0.000000 7.063227 10.211504 8.406189 9.739475 6.733062 5.246704 7.146653 4.255070 7.680392 7.282185 8.651097 2.807549 2.180708 9.106635 1.110390 8.292365 8.209406 2.179933 2.812740 9.287406 9.217815 4.250989 5.193431 5.318390 6.647134 7.064013 4.788275 4.441808 9.092239 9.277476 3.122284 2.585639 3.095687 2.538473 8.933244 0.000000 6.376240 9.987436 8.009411 9.800111 6.687831 5.261697 7.344256 4.247681 7.678876 6.875869 8.763294 2.811732 2.179746 8.930971 1.110105 8.551745 7.975552 2.179904 2.809492 9.542338 9.051797 4.249386 5.532636 5.068810 6.827729 7.515134 4.423717 4.763913 9.322447 9.422803 2.579861 3.147047 2.531772 3.095230 8.356083 1.776007 0.000000 5.188220 5.365974 4.647882 3.415471 2.842488 3.591818 2.664391 4.779305 2.200002 4.193844 3.075486 5.885363 7.150218 4.328211 8.349189 1.094339 3.429262 9.635313 10.868891 2.162606 3.848674 12.156888 3.144328 4.230839 3.684095 2.092573 5.374476 4.668646 3.660465 2.559449 6.297455 5.669106 7.557287 7.051903 5.636998 8.203552 8.647137 0.000000 2.438054 5.529741 3.573016 3.423518 2.810582 3.322856 4.257125 4.588181 2.191586 2.602068 4.677832 5.422755 6.805655 4.523467 7.827832 3.423958 1.094642 9.213619 10.320291 3.850788 2.171855 11.691257 3.869084 2.760664 4.914958 4.814630 4.569376 5.362878 5.779507 4.513554 5.049901 5.726754 6.819560 7.340295 3.961116 8.038442 7.573532 4.364028 0.000000 8.113017 10.588300 9.089061 11.567182 7.909899 6.668128 7.968264 5.284258 9.151999 8.249658 9.332334 4.253200 2.813854 9.663764 2.181281 9.805704 9.842998 1.110396 2.179630 10.983749 11.016507 2.801983 6.803249 6.961271 7.171425 7.986480 5.488870 5.136727 9.548901 10.164187 4.786941 4.443024 3.142568 2.581824 9.512698 2.535112 3.096347 9.561720 9.615904 0.000000 7.519256 10.367474 8.719101 11.616392 7.868065 6.677205 8.141925 5.274896 9.147963 7.889597 9.432067 4.253746 2.809900 9.493802 2.180928 10.023349 9.646522 1.110305 2.179354 11.197909 10.876079 2.802725 7.063328 6.770420 7.334625 8.384425 5.169872 5.413729 9.763668 10.292984 4.450796 4.790210 2.584186 3.126957 8.968522 3.096190 2.537469 9.941991 9.228529 1.775965 0.000000 8.840163 12.301578 10.419635 12.330026 9.215343 7.800571 9.744797 6.682259 10.243885 9.367017 11.156267 5.279861 4.249813 11.310395 2.809094 11.069928 10.549238 2.178233 1.109244 12.055996 11.600462 2.181841 8.003561 7.646484 9.118498 9.867398 6.797578 7.011997 11.614546 11.878429 5.158839 5.469531 4.440088 4.783219 10.700597 3.135258 2.578995 11.096520 10.125520 3.093445 2.532641 0.000000 9.349679 12.488276 10.730829 12.282789 9.250671 7.792249 9.600149 6.689346 10.246877 9.671739 11.072105 5.278847 4.252257 11.453364 2.808748 10.872763 10.728300 2.178542 1.109384 11.856698 11.731217 2.181749 7.774482 7.815093 8.987897 9.531623 7.042934 6.800489 11.434851 11.766911 5.450479 5.167588 4.786520 4.446429 11.160285 2.581972 3.129108 10.756880 10.478786 2.534074 3.093487 1.774603 0.000000 6.658142 7.026543 6.366452 2.089750 4.778465 5.421299 5.034548 6.843103 3.446103 5.892022 5.144453 7.730946 9.148415 6.141031 10.171293 2.183502 3.853334 11.576720 12.668836 1.096171 3.298600 14.056902 4.890824 5.661068 6.102371 4.583400 7.445855 6.938711 5.765053 4.269141 7.914490 7.382482 9.615416 9.188751 7.217592 9.911647 10.315812 2.492452 4.946158 11.606625 11.951444 12.782773 12.460420 0.000000 4.936711 7.149167 5.669776 2.090078 4.768242 5.265484 5.997159 6.728889 3.445256 4.944854 6.195758 7.413664 8.907382 6.277748 9.781203 3.851881 2.182241 11.258351 12.237234 3.297517 1.095790 13.689158 5.374615 4.725410 6.889962 6.249835 6.924836 7.414320 7.239498 5.608000 7.021078 7.437710 9.086644 9.415532 6.064574 9.795468 9.489011 4.943466 2.506948 11.663703 11.405949 12.002363 12.246398 4.171092 0.000000 10.072185 12.914516 11.314056 14.091223 10.467655 9.224712 10.715859 7.855123 11.712794 10.497116 12.011041 6.724088 5.317222 12.080627 4.285080 12.548444 12.176381 2.844646 2.198245 13.686419 13.360694 1.106489 9.522643 9.270001 9.888844 10.894809 7.787473 7.941615 12.287494 12.881928 6.847982 7.077781 5.202106 5.492209 11.518993 4.816342 4.473982 12.441508 11.739895 3.165837 2.617971 2.547294 3.108276 14.404699 13.845396 0.000000 11.080349 14.121807 12.437638 14.585749 11.291100 9.917392 11.591478 8.667869 12.410251 11.496667 12.982963 7.360047 6.098429 13.198086 4.780976 13.141626 12.856029 3.539953 2.204534 14.187787 13.935600 1.105605 10.047926 9.920787 10.851345 11.636440 8.791981 8.760799 13.286597 13.778270 7.461100 7.468946 6.266532 6.263208 12.729084 4.939568 4.937687 13.027823 12.488878 3.818118 3.819633 2.530796 2.528945 14.840471 14.405867 1.787127 0.000000 10.522468 13.090075 11.599960 14.047879 10.496331 9.215321 10.580616 7.858530 11.713126 10.768833 11.929183 6.721146 5.316584 12.212094 4.283140 12.371501 12.330794 2.842499 2.198193 13.508096 13.473316 1.106524 9.327620 9.408478 9.764491 10.586814 8.000978 7.751318 12.113255 12.775479 7.069953 6.843896 5.499628 5.196550 11.946747 4.472601 4.813128 12.135204 12.045822 2.614731 3.163951 3.108319 2.548856 14.115659 14.057209 1.785660 1.787250 0.000000 0.4353518 0.0973546 0.0870345 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= 254 254 254 255 255 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 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= 13581 LenP2D= 42037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.04D-03 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= 254 254 254 254 254 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -959.660308604159 -959.591730959459 0.068577644700 -960.032957498040 -0.441226538581 -960.043924275386 -0.010966777345 -960.094847026547 -0.050922751162 -960.201367199538 -0.106520172990 -960.202851614730 -0.001484415192 -960.203165154756 -0.000313540027 -960.203229167363 -0.000064012607 -960.203233494216 -0.000004326853 -960.203470957560 -0.000237463344 -960.203471544303 -0.000000586743 -960.203470072380 0.000001471923 -960.203472285750 -0.000002213370 -960.203472328206 -0.000000042456 -960.203472329874 -0.000000001668 -960.203472330185 -0.000000000311 -960.203472330148 0.000000000036 -960.203472330 18 9.567451848794e+02 -5.760569746748e+03 2.080559060229e+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. 1.08993775e+00 -2.32041175e-01 -9.19202494e-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 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 0.013041585 -0.001319780 0.035668374 -0.014371071 0.038799541 0.008301608 0.004456964 0.006320879 0.011136576 -0.010324054 -0.007243539 0.001284099 0.011260063 -0.004572165 -0.011161264 0.005667587 0.004795834 0.005510835 -0.008680981 0.001941283 -0.004745941 0.011051504 -0.010272755 -0.003020571 0.030373277 0.035718384 0.003590784 -0.018364047 -0.012911795 -0.026474691 0.003272167 -0.002579174 -0.005181130 -0.000659363 0.006481206 0.002974297 0.000124927 -0.011120071 0.000178378 -0.001393080 -0.025114097 -0.020182157 0.002985835 0.009118974 -0.000489305 0.002809110 -0.004754244 -0.009712959 -0.007450526 0.001547865 0.008736539 0.003446864 -0.004629335 0.000111078 -0.002204877 -0.001051201 0.000135056 -0.009694386 -0.014798652 -0.007949384 -0.017492468 -0.008228737 0.008906084 0.002962256 0.000670509 0.000172574 -0.003562306 -0.002719653 -0.005947206 -0.001424978 -0.000544530 0.004854788 0.008307875 -0.001813231 0.002152131 0.000378421 -0.005975200 -0.002302665 -0.002529274 0.003451608 0.006007704 -0.001405309 0.005200684 -0.007218338 -0.003857575 0.004914063 -0.002498931 -0.007167151 -0.002971701 -0.000520413 0.000093882 -0.004908757 0.005976176 0.000734758 -0.005794719 -0.005719133 -0.000319826 0.005222567 0.005600072 0.000351597 0.005207377 -0.006352146 0.000355989 0.006820436 0.008772154 -0.000173589 -0.005656464 -0.005674144 -0.000336427 -0.005072095 0.006094429 0.004810184 -0.000004435 -0.004963256 0.003973833 0.005399320 0.004094616 -0.000340541 0.005333562 -0.006319546 -0.000188615 0.005796729 0.005837533 -0.000891493 -0.005710563 0.006073561 -0.001247276 -0.006218813 -0.005413823 -0.001086324 -0.005599937 -0.005813360 -0.005127708 0.000773414 0.006076901 0.001338252 0.005463883 0.005178032 0.007390134 -0.002272684 0.000015926 0.001106183 0.004880209 -0.005779945 0.038799541 0.009054965 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -960.223480539797 -960.223501592197 -0.000021052400 -960.223501654256 -0.000000062059 -960.223501682764 -0.000000028507 -960.223501704086 -0.000000021323 -960.223501706545 -0.000000002459 -960.223501706634 -0.000000000088 -960.223501706638 -0.000000000004 -960.223501707 8 9.553563954880e+02 -5.694551737166e+03 2.048425671528e+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. (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 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 -18.773238 -18.768936 -14.064483 -14.007518 -10.036480 -10.035345 -9.957901 -9.951950 -9.947371 -9.945250 -9.931943 -9.931073 -9.930058 -9.923949 -9.911548 -9.900453 -9.894344 -9.890738 -9.888113 -9.888005 -9.886475 -9.879382 -0.993013 -0.975768 -0.874358 -0.871105 -0.793105 -0.739110 -0.734813 -0.717657 -0.703784 -0.695854 -0.667943 -0.630579 -0.614762 -0.602363 -0.580817 -0.575775 -0.571313 -0.541341 -0.518067 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22.590834 22.603525 22.632738 22.647289 22.658874 22.669121 22.677208 22.687542 22.689559 22.703288 22.720735 31.460334 31.501380 41.526352 41.562182 29.116553 29.117104 22.043109 22.046658 15.956082 15.957958 15.957044 15.954707 15.955138 15.955142 15.955221 15.956451 15.953474 15.953128 15.956739 15.957463 15.957879 15.958059 15.958919 15.958163 15.958251 15.957718 2.410881 2.618961 1.849559 2.223606 1.481472 1.583889 1.362396 1.400144 1.638683 1.509446 1.491907 1.550844 1.440084 1.691626 1.565126 1.526194 1.498094 1.391409 1.250976 1.263330 1.262630 1.234850 1.350916 1.240479 1.239085 1.364897 1.064084 1.512627 1.196338 1.344909 1.358140 1.383905 1.683312 1.596173 1.033029 1.202210 1.341183 1.241576 1.310941 1.288649 1.204714 1.536959 1.345030 1.429500 1.333488 1.236354 1.349615 1.266071 1.131763 1.182321 1.180243 1.052898 1.014246 1.454175 2.144557 1.533707 1.214887 2.221300 2.417418 1.889434 2.166432 1.690473 1.440938 2.156833 1.328545 1.655312 1.259797 1.253881 1.041666 1.092735 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2.718834 2.757225 2.655174 2.815727 2.813116 2.979810 3.014199 3.015216 3.048704 2.628179 3.014490 2.874390 3.090142 2.846406 3.035587 3.020720 2.908999 2.540192 2.945292 2.609948 2.664928 2.739143 2.617568 2.632696 2.728765 2.696337 2.826978 2.629037 2.586522 2.590481 2.590690 2.649490 2.727847 2.925710 2.765659 2.948580 2.946055 2.867576 2.899466 3.457393 2.844939 3.127064 3.002789 3.555989 3.006754 5.134898 5.239599 57.406118 57.405384 57.405141 57.410300 57.406210 57.412865 57.413804 57.407353 57.409112 57.402766 57.386885 57.390466 57.397443 57.382848 57.384314 57.374229 57.388870 57.388998 80.074841 80.070113 105.844345 105.840157 9.553563954880D+02 PT8121.200S Mon Jul 3 01:24:48 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 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 -0.187069 -0.193750 -0.330254 0.022092 0.214122 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0.20460 0.23003 0.51286 0.26943 0.51091 0.24698 0.51380 0.22875 0.51424 0.26138 0.51340 0.26636 0.51610 0.28342 0.50707 0.23786 0.50551 0.22915 0.51340 0.27981 0.51366 0.29315 0.51356 0.28975 0.51386 0.29547 0.48198 0.16760 0.51366 0.29676 0.51351 0.29326 0.51634 0.24979 0.51047 0.21640 0.51357 0.29922 0.51346 0.29726 0.51411 0.28978 0.51416 0.29121 0.51622 0.24229 0.51592 0.24022 0.51091 0.27880 0.51136 0.27267 0.51096 0.27975 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 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 -0.231630 -0.213710 -0.355592 0.005911 0.177285 -0.459401 -0.560065 -0.398280 0.436305 0.101381 -0.495530 -0.390025 -0.386173 0.148982 -0.374129 -0.344485 -0.335987 -0.353696 -0.356977 -0.358997 -0.357541 -0.696110 0.217705 0.242105 0.257447 0.224377 0.220238 0.200482 0.255066 0.265337 0.206789 0.193182 0.196690 0.190668 0.350425 0.189588 0.193227 0.233874 0.273127 0.187209 0.189278 0.196103 0.194634 0.241494 0.243860 0.210293 0.215972 0.209294 0.00000 1.16914994e+00 -2.17253134e-01 -1.03516284e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9717 -0.5522 -2.6311 4.0073 -152.4980 -153.7867 -127.2874 1.0260 2.3528 1.9381 -7.9740 -9.2627 17.2367 1.0260 2.3528 1.9381 15.2809 -24.5718 -5.0500 66.9015 0.5397 1.7231 -60.3060 -6.2935 17.0227 -12.2906 -14596.3059 -2829.0006 -861.5121 -40.9150 -39.6303 234.9765 158.9605 -95.0962 45.9804 -3153.1894 -2294.7026 -472.8448 97.6534 -66.2988 76.1218 0 -960.2235017 7.132E-9 6.509E-6 -5.9284755,-6.8865648,12.8150403,0.76279,1.7492636,1.4409494 C01 [X(C18H26N2O2)] 1.1691499 -0.2172531 -1.0351628 @ -0.000000368 0.000009502 0.000000064 -0.000005610 0.000008707 -0.000006533 0.000016496 0.000018833 -0.000008043 0.000003749 0.000001407 0.000008427 0.000031179 -0.000009689 0.000011228 -0.000009943 0.000015639 0.000007295 -0.000009219 0.000002260 -0.000009819 0.000004499 0.000002138 -0.000007333 -0.000015592 0.000007066 -0.000017040 -0.000018754 -0.000017636 0.000005206 0.000013767 -0.000008784 -0.000005954 -0.000006020 0.000000192 0.000000752 -0.000000997 -0.000000575 0.000001056 -0.000008873 -0.000016927 0.000000188 0.000002205 0.000002261 -0.000000109 -0.000004384 -0.000009937 0.000002814 0.000001782 -0.000000892 0.000005061 -0.000005514 0.000005669 0.000000359 0.000006568 -0.000004410 0.000002045 -0.000002323 0.000007375 -0.000001696 -0.000005780 0.000001680 0.000001894 -0.000002193 -0.000000839 0.000003191 0.000000488 -0.000004159 0.000000681 0.000000272 0.000002350 0.000003607 0.000003697 -0.000002363 -0.000004374 -0.000005055 -0.000016884 0.000000291 -0.000001055 -0.000000640 -0.000001811 -0.000003044 0.000002172 -0.000003135 0.000001521 -0.000001556 -0.000004206 -0.000002160 0.000000449 -0.000001905 0.000000741 0.000000260 0.000003679 0.000001342 -0.000001734 0.000001751 -0.000000416 0.000001949 -0.000002688 0.000000866 -0.000000904 0.000000542 0.000000049 0.000004020 -0.000005385 0.000000467 -0.000002683 0.000002224 -0.000002089 0.000002072 0.000003655 0.000009039 0.000003968 -0.000001633 0.000007192 -0.000000120 0.000000414 0.000001634 -0.000000615 0.000001681 0.000001288 -0.000000067 -0.000000669 -0.000002562 0.000002535 0.000001773 -0.000001183 0.000000030 0.000001796 0.000001779 -0.000005374 0.000005730 0.000000074 0.000002863 0.000002277 0.000000498 0.000002029 -0.000000307 0.000001851 0.000000127 0.000002651 0.000000091 -0.000000765 0.000000311 276.2047999999998 AuxInfo=1/0/N:22,19,18,15,13,12,8,11,16,17,6,7,20,21,9,14,10,5,4,3,2,1/E:(9,10)(13,14)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1,22.1/rA:48O1O1NN2CCCCC3C3CCCC3CC3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s1s3s5;s7;s8;s12;s2s3s11;s13;s9;s9;s15;s18;s4s16;s4s17;s19;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s3;s15;s15;s16;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000128300 EM64L-G09RevD.01 3-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H26N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:22,19,18,15,13,12,8,11,16,17,6,7,20,21,9,14,10,5,4,3,2,1/E:(9,10)(13,14)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1,22.1/rA:48O1O1NN2CCCCC3C3CCCC3CC3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s1s3s5;s7;s8;s12;s2s3s11;s13;s9;s9;s15;s18;s4s16;s4s17;s19;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s3;s15;s15;s16;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1661.inp" -scrdir="/scratch/" chk=000128300-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 000128300 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000268 0.000059 0.088600 0.024798 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.430726e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1730.5461918853 272 632 272 82 82 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 0 276.2047999999998 AuxInfo=1/0/N:22,19,18,15,13,12,8,11,16,17,6,7,20,21,9,14,10,5,4,3,2,1/E:(9,10)(13,14)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1,22.1/rA:48O1O1NN2CCCCC3C3CCCC3CC3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s1s3s5;s7;s8;s12;s2s3s11;s13;s9;s9;s15;s18;s4s16;s4s17;s19;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s3;s15;s15;s16;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.618066 0.000000 2.306258 2.316967 0.000000 5.598842 6.880872 5.778020 0.000000 2.482969 4.263445 2.520034 4.428692 0.000000 2.871971 5.684972 3.783337 5.049357 1.568890 0.000000 3.675398 3.704323 2.769178 5.258761 1.554290 2.583123 0.000000 3.341362 6.018270 4.210193 6.587900 2.642100 1.545155 3.100195 0.000000 3.243064 4.836958 3.330802 2.877809 1.553020 2.504302 2.589000 3.939818 0.000000 1.260914 3.656355 1.410867 5.152394 1.547333 2.537192 2.515314 3.157472 2.511581 0.000000 4.222440 2.463971 2.482139 5.416838 2.575463 3.964502 1.541841 4.525856 3.136072 2.964045 0.000000 4.346222 7.541087 5.639111 7.402157 3.991699 2.557927 4.579940 1.546245 5.052410 4.479196 6.046483 0.000000 5.367801 8.243275 6.503298 8.907893 5.217171 3.946122 5.536385 2.578678 6.442840 5.527453 6.942084 1.544969 0.000000 3.654257 1.257328 1.416553 5.965766 3.008439 4.442124 2.539459 4.872836 3.675339 2.550044 1.520841 6.399843 7.212834 0.000000 6.564356 9.756709 7.933767 9.873105 6.545218 5.138707 6.979897 3.962598 7.629284 6.873273 8.423665 2.580934 1.545320 8.709543 0.000000 4.642245 5.382621 4.377573 2.451581 2.599135 3.403606 2.986013 4.799688 1.418438 3.792616 3.362308 5.859633 7.238929 4.313645 8.393700 0.000000 3.162060 5.479345 3.785781 2.452303 2.589450 3.257787 3.883231 4.704321 1.419227 2.907275 4.270376 5.615216 7.061004 4.429858 8.118473 2.416075 0.000000 7.728423 10.629212 8.952368 11.344867 7.797537 6.488815 8.065838 5.160470 8.992419 8.026943 9.447823 3.964056 2.581817 9.675617 1.545281 9.755844 9.535569 0.000000 8.980783 12.119736 10.366059 12.390609 9.116008 7.721342 9.477090 6.508395 10.209965 9.369197 10.895660 5.163628 3.965558 11.140883 2.582695 10.951214 10.660742 1.545794 0.000000 5.609283 6.377459 5.470788 1.365369 3.888021 4.573737 4.386609 6.051462 2.448696 4.911205 4.575892 6.968511 8.416704 5.421093 9.463337 1.413378 2.757449 10.885275 11.996152 0.000000 4.512074 6.452666 5.026207 1.366883 3.880547 4.470706 5.014381 5.979096 2.447784 4.290392 5.250412 6.773293 8.270881 5.507274 9.230994 2.756395 1.412121 10.697122 11.743506 2.319781 0.000000 10.190527 13.082165 11.452830 13.831247 10.373320 9.049142 10.614857 7.736943 11.551812 10.559794 11.979690 6.505109 5.158315 12.180741 3.961195 12.295796 12.050857 2.576506 1.544036 13.393288 13.178899 0.000000 3.915205 6.332910 4.638835 4.817114 2.176364 1.108373 2.872487 2.185093 2.647867 3.478962 4.300482 2.852135 4.264716 5.080566 5.317675 3.101321 3.533064 6.707017 7.859165 4.188161 4.505252 9.222077 0.000000 2.580798 6.217631 4.098977 4.900345 2.172998 1.105912 3.514784 2.169909 2.697627 2.704350 4.739084 2.714144 4.186661 4.999883 5.180376 3.778461 2.938957 6.608960 7.723837 4.721951 4.109331 9.114989 1.779403 0.000000 3.787105 3.868856 2.954753 6.296769 2.174499 2.767334 1.104831 2.682381 3.525412 2.768087 2.168302 4.179663 4.874364 2.822401 6.381262 4.046406 4.723576 7.326308 8.793310 5.456375 5.954560 9.838664 3.202270 3.751885 0.000000 4.577598 4.585150 3.847766 5.190328 2.195348 2.831844 1.104289 3.411192 2.841417 3.485139 2.185972 4.718956 5.699736 3.493728 7.062158 2.755581 4.249370 8.169357 9.530406 4.120743 5.197744 10.687240 2.680822 3.841578 1.765521 0.000000 2.782043 5.566504 3.690828 7.013258 2.836201 2.185245 3.321354 1.108434 4.261812 2.772727 4.519911 2.173425 2.821338 4.521076 4.250622 5.311559 4.886048 5.290480 6.690386 6.578117 6.252895 7.826169 3.099172 2.571891 2.755562 3.927682 0.000000 4.137088 5.927579 4.474635 7.001550 2.968120 2.196792 2.843670 1.108529 4.317602 3.675038 4.281013 2.171877 2.777431 4.835664 4.230466 4.937518 5.322288 5.248900 6.664797 6.267930 6.563115 7.786832 2.504959 3.094535 2.208953 2.971399 1.783533 0.000000 5.190069 2.629551 3.325246 6.314966 3.541031 4.779542 2.205414 5.126004 4.158745 3.947363 1.103137 6.633947 7.368373 2.128034 8.873384 4.178877 5.347821 9.781743 11.261530 5.356376 6.273105 12.257529 5.027401 5.656568 2.500752 2.560663 5.131341 4.664783 0.000000 4.635514 2.915655 3.027927 4.632578 2.885536 4.343114 2.197207 5.197088 2.854361 3.414813 1.107419 6.659308 7.703157 2.134442 9.131503 2.764168 3.914924 10.249122 11.652616 3.774824 4.647947 12.803711 4.527225 5.010984 3.096103 2.529653 5.299069 5.040010 1.774018 0.000000 4.064593 7.845594 5.753294 7.300051 4.223400 2.795078 5.120612 2.177573 5.125931 4.489859 6.515440 1.109258 2.180401 6.705212 2.805990 6.080558 5.405622 4.251562 5.278273 7.070737 6.524138 6.683930 3.228679 2.492006 4.838355 5.372782 2.503981 3.086255 7.227921 7.056033 0.000000 5.070101 8.112136 6.281342 7.223968 4.287893 2.766398 4.819731 2.183832 5.126959 5.081871 6.349100 1.110477 2.180077 6.922259 2.816053 5.709040 5.747997 4.254418 5.288113 6.725347 6.758370 6.688947 2.609630 2.974208 4.563132 4.709617 3.092058 2.546415 6.911346 6.848852 1.777061 0.000000 5.056710 7.903492 6.176519 9.246432 5.319535 4.245266 5.647138 2.798918 6.654627 5.322749 6.921347 2.179350 1.110080 6.967041 2.179593 7.593010 7.204769 2.813041 4.253454 8.813895 8.495382 5.277491 4.802843 4.431236 4.888847 6.004951 2.586045 3.079705 7.346597 7.761288 2.539220 3.095258 0.000000 5.904232 8.185385 6.685518 9.191228 5.381920 4.233894 5.390856 2.814849 6.663690 5.842491 6.781079 2.181008 1.110424 7.192490 2.179874 7.307085 7.470996 2.807090 4.252126 8.545616 8.681046 5.272733 4.416038 4.723021 4.634310 5.433578 3.171727 2.555181 7.053025 7.587872 3.096351 2.531176 1.776507 0.000000 2.475178 2.496647 1.028555 6.446910 3.440429 4.565445 3.778053 4.868814 4.179203 2.072754 3.407533 6.205953 6.970231 2.080546 8.361951 5.292435 4.378365 9.312115 10.709807 6.291525 5.573398 11.747433 5.503284 4.725864 3.842168 4.866360 4.171437 5.216642 4.145099 3.915930 6.207976 6.952883 6.501923 7.230592 0.000000 7.063227 10.211504 8.406188 9.739475 6.733061 5.246704 7.146652 4.255070 7.680391 7.282185 8.651096 2.807550 2.180707 9.106634 1.110389 8.292364 8.209406 2.179933 2.812741 9.287406 9.217814 4.250989 5.193431 5.318390 6.647133 7.064013 4.788275 4.441807 9.092238 9.277476 3.122283 2.585638 3.095687 2.538472 8.933244 0.000000 6.376241 9.987437 8.009411 9.800110 6.687830 5.261697 7.344255 4.247681 7.678876 6.875869 8.763294 2.811733 2.179746 8.930970 1.110105 8.551744 7.975552 2.179904 2.809492 9.542338 9.051797 4.249387 5.532635 5.068810 6.827729 7.515134 4.423717 4.763913 9.322446 9.422803 2.579860 3.147047 2.531772 3.095230 8.356083 1.776007 0.000000 5.188219 5.365974 4.647882 3.415471 2.842487 3.591818 2.664391 4.779305 2.200002 4.193843 3.075486 5.885363 7.150218 4.328211 8.349188 1.094339 3.429262 9.635313 10.868891 2.162606 3.848674 12.156889 3.144328 4.230839 3.684095 2.092572 5.374476 4.668646 3.660465 2.559449 6.297455 5.669106 7.557287 7.051904 5.636998 8.203551 8.647136 0.000000 2.438054 5.529741 3.573016 3.423518 2.810582 3.322855 4.257125 4.588180 2.191586 2.602069 4.677832 5.422755 6.805655 4.523466 7.827832 3.423958 1.094642 9.213619 10.320290 3.850788 2.171855 11.691257 3.869084 2.760663 4.914958 4.814630 4.569375 5.362877 5.779507 4.513554 5.049901 5.726754 6.819559 7.340295 3.961116 8.038442 7.573531 4.364028 0.000000 8.113017 10.588300 9.089061 11.567183 7.909899 6.668129 7.968264 5.284258 9.151999 8.249658 9.332334 4.253200 2.813854 9.663764 2.181281 9.805704 9.842998 1.110396 2.179630 10.983749 11.016507 2.801983 6.803249 6.961271 7.171424 7.986481 5.488870 5.136728 9.548901 10.164187 4.786940 4.443024 3.142569 2.581824 9.512698 2.535112 3.096347 9.561720 9.615904 0.000000 7.519256 10.367474 8.719101 11.616392 7.868065 6.677205 8.141925 5.274896 9.147963 7.889597 9.432067 4.253746 2.809900 9.493802 2.180929 10.023348 9.646522 1.110305 2.179354 11.197909 10.876079 2.802725 7.063328 6.770420 7.334624 8.384425 5.169872 5.413729 9.763668 10.292984 4.450795 4.790210 2.584186 3.126957 8.968522 3.096190 2.537470 9.941991 9.228528 1.775965 0.000000 8.840164 12.301578 10.419636 12.330027 9.215344 7.800571 9.744796 6.682260 10.243885 9.367017 11.156267 5.279861 4.249813 11.310395 2.809094 11.069928 10.549239 2.178233 1.109243 12.055997 11.600462 2.181840 8.003561 7.646485 9.118498 9.867398 6.797578 7.011998 11.614546 11.878430 5.158839 5.469531 4.440088 4.783219 10.700598 3.135258 2.578996 11.096520 10.125520 3.093445 2.532641 0.000000 9.349679 12.488276 10.730830 12.282790 9.250672 7.792249 9.600149 6.689347 10.246878 9.671739 11.072105 5.278847 4.252257 11.453364 2.808748 10.872763 10.728300 2.178542 1.109384 11.856698 11.731217 2.181749 7.774482 7.815094 8.987897 9.531624 7.042934 6.800490 11.434851 11.766912 5.450479 5.167588 4.786521 4.446429 11.160285 2.581973 3.129108 10.756880 10.478786 2.534075 3.093487 1.774603 0.000000 6.658142 7.026543 6.366452 2.089751 4.778465 5.421299 5.034548 6.843103 3.446102 5.892022 5.144452 7.730946 9.148415 6.141031 10.171292 2.183503 3.853334 11.576720 12.668836 1.096171 3.298601 14.056902 4.890824 5.661068 6.102371 4.583399 7.445855 6.938711 5.765052 4.269141 7.914490 7.382482 9.615415 9.188751 7.217592 9.911647 10.315812 2.492452 4.946158 11.606625 11.951444 12.782773 12.460420 0.000000 4.936711 7.149167 5.669777 2.090077 4.768242 5.265484 5.997159 6.728888 3.445255 4.944855 6.195758 7.413664 8.907382 6.277748 9.781203 3.851881 2.182241 11.258351 12.237233 3.297516 1.095789 13.689158 5.374615 4.725410 6.889962 6.249834 6.924836 7.414319 7.239498 5.608000 7.021078 7.437710 9.086644 9.415532 6.064575 9.795468 9.489011 4.943466 2.506948 11.663703 11.405948 12.002364 12.246398 4.171091 0.000000 10.072186 12.914517 11.314056 14.091223 10.467655 9.224712 10.715858 7.855123 11.712794 10.497116 12.011041 6.724088 5.317222 12.080626 4.285080 12.548443 12.176381 2.844645 2.198245 13.686419 13.360694 1.106489 9.522643 9.270000 9.888844 10.894810 7.787473 7.941615 12.287493 12.881928 6.847981 7.077781 5.202107 5.492209 11.518993 4.816342 4.473982 12.441508 11.739894 3.165837 2.617971 2.547293 3.108275 14.404699 13.845395 0.000000 11.080349 14.121807 12.437638 14.585750 11.291100 9.917393 11.591478 8.667869 12.410252 11.496668 12.982963 7.360048 6.098430 13.198086 4.780976 13.141626 12.856030 3.539954 2.204534 14.187787 13.935600 1.105605 10.047926 9.920787 10.851345 11.636440 8.791982 8.760800 13.286597 13.778271 7.461100 7.468946 6.266533 6.263208 12.729084 4.939569 4.937687 13.027824 12.488878 3.818118 3.819633 2.530796 2.528945 14.840471 14.405868 1.787127 0.000000 10.522468 13.090075 11.599959 14.047878 10.496331 9.215320 10.580615 7.858530 11.713126 10.768832 11.929183 6.721146 5.316584 12.212093 4.283139 12.371500 12.330794 2.842498 2.198193 13.508096 13.473316 1.106524 9.327620 9.408477 9.764490 10.586814 8.000977 7.751318 12.113254 12.775479 7.069953 6.843895 5.499629 5.196550 11.946747 4.472601 4.813128 12.135204 12.045821 2.614730 3.163951 3.108319 2.548855 14.115658 14.057208 1.785660 1.787250 0.000000 C18H26N2O2 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 0 276.2047999999998 AuxInfo=1/0/N:22,19,18,15,13,12,8,11,16,17,6,7,20,21,9,14,10,5,4,3,2,1/E:(9,10)(13,14)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1,22.1/rA:48O1O1NN2CCCCC3C3CCCC3CC3C3CCC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s5;s1s3s5;s7;s8;s12;s2s3s11;s13;s9;s9;s15;s18;s4s16;s4s17;s19;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s3;s15;s15;s16;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4353519 0.0973546 0.0870345 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= 13581 LenP2D= 42037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.04D-03 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= 254 254 254 254 254 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -959.708440100043 -959.569204993034 0.139235107009 -960.045887264997 -0.476682271963 -960.112144179252 -0.066256914255 -960.168017591003 -0.055873411751 -960.220254683124 -0.052237092121 -960.223208920561 -0.002954237437 -960.223528871530 -0.000319950968 -960.223553656244 -0.000024784714 -960.223560197189 -0.000006540945 -960.223466504397 0.000093692792 -960.223466883580 -0.000000379182 -960.223466888205 -0.000000004626 -960.223467153458 -0.000000265253 -960.223467200039 -0.000000046580 -960.223467200929 -0.000000000890 -960.223467201031 -0.000000000103 -960.223467201101 -0.000000000070 -960.223467201065 0.000000000036 -960.223467201 19 9.553564045992e+02 -5.694551777988e+03 2.048425714303e+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=699449950. 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= 1.56D-14 1.00D-09 XBig12= 2.75D+02 8.00D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 1.33D+02 2.58D+00. 144 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 4.11D-01 6.52D-02. 142 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 3.04D-04 2.34D-03. 82 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 4.96D-08 2.43D-05. 5 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 2.70D-12 1.36D-07. 3 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 1.01D-15 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 664 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.875 11.401 202.944 10.385 -6.393 185.945 337.257 15.054 358.383 36.265 -23.442 382.214 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4648.400S Mon Jul 3 01:44:30 2017 -18.77324 -18.76894 -14.06449 -14.00752 -10.03648 -10.03534 -9.95791 -9.95195 -9.94737 -9.94526 -9.93195 -9.93108 -9.93006 -9.92395 -9.91154 -9.90045 -9.89434 -9.89074 -9.88811 -9.88800 -9.88647 -9.87938 -0.99301 -0.97577 -0.87436 -0.87111 -0.79311 -0.73911 -0.73481 -0.71765 -0.70379 -0.69585 -0.66794 -0.63058 -0.61476 -0.60236 -0.58082 -0.57578 -0.57131 -0.54134 -0.51807 -0.51440 -0.50918 -0.48225 -0.46196 -0.45175 -0.43766 -0.43361 -0.42915 -0.41805 -0.41160 -0.41026 -0.40135 -0.39588 -0.38685 -0.38568 -0.38373 -0.37619 -0.36908 -0.36280 -0.35640 -0.35352 -0.34266 -0.33917 -0.33402 -0.32841 -0.32494 -0.31531 -0.31218 -0.30379 -0.29304 -0.29010 -0.28020 -0.27990 -0.27339 -0.27165 -0.26204 -0.25663 -0.25183 -0.24367 -0.22639 -0.21052 -0.09182 -0.07349 -0.06241 -0.02972 0.05093 0.05911 0.06805 0.07404 0.07955 0.08720 0.08852 0.09563 0.09952 0.10033 0.10827 0.11643 0.11905 0.12561 0.12806 0.13345 0.13684 0.13949 0.14186 0.14555 0.15082 0.15429 0.15673 0.16179 0.16363 0.16567 0.17163 0.17770 0.17859 0.18443 0.19033 0.19230 0.19364 0.19893 0.20291 0.20582 0.21065 0.21592 0.22873 0.23244 0.23551 0.23879 0.24027 0.24673 0.25224 0.25951 0.26976 0.27152 0.27637 0.27878 0.28549 0.28893 0.29531 0.29788 0.30623 0.30697 0.30783 0.31283 0.31818 0.32141 0.32861 0.33311 0.33936 0.34762 0.35014 0.35775 0.36014 0.37128 0.37354 0.37656 0.38788 0.39827 0.40417 0.40901 0.41561 0.42217 0.42375 0.43470 0.44393 0.45638 0.46217 0.46787 0.46910 0.47606 0.48722 0.48772 0.50105 0.50685 0.51106 0.51843 0.52065 0.52547 0.54169 0.56177 0.57079 0.57741 0.58135 0.58356 0.59915 0.61559 0.62839 0.64651 0.66328 0.68055 0.68479 0.70584 0.71775 0.71818 0.74413 0.77917 0.79309 0.79878 0.83013 0.83820 0.84334 0.85085 0.86524 0.88576 0.89039 0.89477 0.90791 0.92131 0.94076 0.95077 0.95764 0.96910 0.97955 0.98602 0.98825 1.00178 1.00232 1.01918 1.02374 1.05103 1.05980 1.07748 1.08454 1.09786 1.10663 1.12855 1.13159 1.14660 1.14905 1.16641 1.17133 1.17728 1.18720 1.20268 1.21110 1.22217 1.23646 1.25947 1.28567 1.29923 1.33354 1.37268 1.39642 1.40130 1.45965 1.47009 1.53312 1.55132 1.65963 1.75913 22.33340 22.39013 22.49239 22.49608 22.51332 22.54347 22.56645 22.59084 22.60353 22.63275 22.64729 22.65888 22.66912 22.67721 22.68755 22.68957 22.70329 22.72073 31.46033 31.50138 41.52635 41.56218 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 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 -0.231711 -0.213719 -0.355793 0.005893 0.176927 -0.459140 -0.560060 -0.398238 0.436307 0.101784 -0.495489 -0.389985 -0.386179 0.149029 -0.374105 -0.344522 -0.336107 -0.353698 -0.356929 -0.358929 -0.357543 -0.696145 0.217658 0.242043 0.257441 0.224421 0.220200 0.200468 0.255068 0.265337 0.206769 0.193164 0.196686 0.190661 0.350438 0.189581 0.193215 0.233909 0.273159 0.187201 0.189276 0.196094 0.194624 0.241510 0.243855 0.210300 0.215978 0.209301 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 O N N C C C C C C C C C C C C C C C C C C -0.231711 -0.213719 -0.005355 0.005893 0.176927 0.000561 -0.078198 0.022430 0.436307 0.101784 0.024916 0.009948 0.001167 0.149029 0.008690 -0.110613 -0.062948 0.022779 0.033789 -0.117419 -0.113688 -0.060567 0.00000 1.15782479e+00 -9.18484627e-02 -1.06600664e+00 2.38875352e+02 1.14014894e+01 2.02944179e+02 1.03853419e+01 -6.39255053e+00 1.85944642e+02 -14.8889 -4.7856 -0.0006 -0.0005 -0.0002 5.8737 14.1434 22.1429 28.8964 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 4.3364 21.8688 28.8308 30.9084 49.1328 57.4869 73.1843 77.1872 106.1273 124.3984 134.4944 142.1662 142.8630 147.5681 166.6784 195.2244 226.7522 232.9044 260.9743 298.1704 304.1011 333.0411 354.7249 369.0950 376.0541 419.4493 444.4502 466.9122 473.8387 529.5894 544.1380 574.4992 584.8119 659.2268 664.5684 692.7357 712.7456 718.9337 724.5299 737.4794 755.3638 770.2256 788.2759 815.0013 828.4816 842.4530 872.9239 889.0859 892.7100 900.0971 928.1699 963.9144 966.1019 976.3686 986.1183 991.5811 1008.5077 1015.3347 1032.2559 1051.2855 1061.4813 1071.0561 1074.1031 1078.7432 1081.9380 1093.8468 1102.4937 1120.9218 1152.2091 1172.8166 1188.9775 1196.9433 1208.7940 1225.8187 1232.3636 1233.5629 1260.3330 1266.5567 1280.5020 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