Gaussian 09 GINC-KIMIK2023 CBGUSER 000052293 EM64L-G09RevD.01 18-May-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:15,12,10,11,14,13,8,7,18,19,20,21,9,6,17,22,16,5,4,3,2,1/E:(3,4)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,15.3,16.3,17.3,21.1/rA:52OO1NNCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s6;s7;s1s5;s5;s5;s6;s8;s13;s14;s1s2;s16;s17;s17;s18;s19;s4s20s21;s6;s7;s7;s3;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s18;s19;s20;s21;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2758.inp" -scrdir="/scratch/" chk=000052293.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 000052293 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 17 17 18 18 19 19 20 20 21 21 9 16 16 5 6 26 22 51 52 9 10 11 7 12 23 8 24 25 13 27 28 29 30 31 32 33 34 35 36 37 38 39 14 40 41 15 42 43 44 45 46 17 18 19 20 47 21 48 22 49 22 50 1.4228 1.3612 1.2212 1.4542 1.4634 1.0204 1.4104 1.0114 1.0113 1.5395 1.5357 1.5349 1.5378 1.5284 1.0915 1.5341 1.0973 1.0877 1.5311 1.0965 1.0953 1.098 1.0986 1.0973 1.0958 1.0989 1.096 1.0987 1.092 1.0959 1.0971 1.095 1.5302 1.0972 1.0971 1.5209 1.0965 1.0967 1.0945 1.0944 1.0947 1.4848 1.395 1.3948 1.3947 1.0868 1.3948 1.0864 1.3949 1.0871 1.395 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 6 22 22 51 3 3 3 9 9 10 3 3 3 7 7 12 6 6 6 8 8 24 7 7 7 13 13 27 1 1 1 5 5 29 5 5 5 31 31 32 5 5 5 34 34 35 6 6 6 37 37 38 8 8 8 14 14 40 13 13 13 15 15 42 14 14 14 44 44 45 1 1 2 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 4 4 20 1 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 6 26 26 51 52 52 9 10 11 10 11 11 7 12 23 12 23 23 8 24 25 24 25 25 13 27 28 27 28 28 5 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 14 40 41 40 41 41 15 42 43 42 43 43 44 45 46 45 46 46 2 17 17 18 19 19 20 47 47 21 48 48 22 49 49 22 50 50 20 21 21 116.0071 110.7014 109.1716 108.6427 120.0382 120.0321 119.9289 107.9029 109.1061 108.1399 110.839 111.2866 109.4902 110.8944 109.5873 115.6605 110.5957 109.1713 100.4676 113.0858 110.6247 111.0473 108.3831 104.7767 108.6746 111.1119 109.9988 110.7376 109.5893 107.4404 107.8728 111.9366 108.6971 108.9469 109.5338 110.0387 107.578 112.5485 115.0232 108.7489 110.298 105.25 104.1501 113.1848 109.3855 114.5173 105.0426 110.1055 103.7422 111.6569 110.7626 112.2356 107.4555 108.6963 105.7503 113.3542 109.1604 109.446 108.9536 108.9754 106.7375 113.5641 109.3368 109.3048 108.9403 108.6488 106.8254 110.8495 110.358 110.8912 108.1878 108.2862 108.1712 126.0229 110.7179 123.2591 120.0088 119.9958 119.9955 120.0056 121.1243 118.8701 120.007 122.4597 117.5333 119.9953 119.3195 120.6852 119.9894 119.3402 120.6704 120.0084 119.9842 120.0073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 9 9 6 6 6 26 26 26 5 5 5 26 26 26 51 51 52 52 3 3 3 10 10 10 11 11 11 3 3 3 9 9 9 11 11 11 3 3 3 9 9 9 10 10 10 3 3 3 12 12 12 23 23 23 3 3 3 7 7 7 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 27 27 27 28 28 28 8 8 8 40 40 40 41 41 41 13 13 13 42 42 42 43 43 43 1 1 2 2 16 16 19 19 16 16 18 18 17 17 47 47 17 17 48 48 18 18 49 49 19 19 50 50 1 1 1 1 1 3 3 3 3 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 6 6 6 6 6 6 6 6 6 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 9 9 9 16 16 5 5 5 5 5 5 6 6 6 6 6 6 22 22 22 22 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 5 29 30 2 17 9 10 11 9 10 11 7 12 23 7 12 23 20 21 20 21 1 29 30 1 29 30 1 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 8 24 25 8 24 25 8 24 25 37 38 39 37 38 39 37 38 39 13 27 28 13 27 28 13 27 28 14 40 41 14 40 41 14 40 41 15 42 43 15 42 43 15 42 43 44 45 46 44 45 46 44 45 46 18 19 18 19 20 47 20 47 21 48 21 48 22 49 22 49 22 50 22 50 4 21 4 21 4 20 4 20 -179.9955 -58.8749 58.0789 -0.0005 -179.9435 -159.5522 -39.0519 79.9639 -40.0023 80.498 -160.4862 -77.1778 160.4444 47.8076 162.9548 40.577 -72.0598 -179.8705 0.1854 -0.188 179.868 -59.1383 -179.774 62.1594 -178.5457 60.8186 -57.248 59.3513 -61.2844 -179.351 -50.4384 77.0314 -166.6506 68.2438 -164.2864 -47.9684 -168.6102 -41.1404 75.1776 28.7069 145.4512 -98.6189 -89.6403 27.104 143.034 147.479 -95.7767 20.1533 -164.4411 -42.6567 78.1009 -42.6517 79.1327 -160.1097 66.9897 -171.2259 -50.4683 67.9327 -51.7833 -169.7275 -54.6229 -174.3389 67.7169 -169.8483 70.4356 -47.5085 -176.9846 -55.4519 63.6931 59.9803 -178.487 -59.342 -55.9076 65.6251 -175.2299 -178.9251 59.4359 -57.0511 59.3032 -62.3359 -178.8228 -57.6496 -179.2886 64.2244 -177.0684 61.0388 -55.5739 -55.3137 -177.2065 66.1808 60.7952 -61.0976 -177.7103 -60.079 -179.9188 60.2352 62.034 -57.8058 -177.6518 178.061 58.2212 -61.6248 179.9419 -0.0787 -0.003 179.9764 179.9851 -0.0172 0.0057 -179.9965 -179.985 0.0023 -0.0056 179.9817 -0.0054 -179.9871 179.9968 0.0151 0.0052 179.982 -179.9827 -0.0059 -179.939 0.005 0.0424 179.9865 179.9392 -0.0049 -0.0373 -179.9814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 286 312 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 52 52 52 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= 18528 NPrTT= 92358 LenC2= 14772 LenP2D= 44804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.48D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 286 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00178 0.00208 0.00242 0.00349 0.00355 0.00372 0.00392 0.00459 0.00485 0.00686 0.00888 0.00980 0.01491 0.01551 0.01556 0.01786 0.01976 0.02142 0.02155 0.02155 0.02157 0.02158 0.02169 0.02172 0.02238 0.03341 0.03462 0.03540 0.03566 0.04246 0.04740 0.04805 0.04818 0.04857 0.04944 0.05134 0.05285 0.05441 0.05458 0.05477 0.05535 0.05540 0.05602 0.05609 0.05719 0.05746 0.06125 0.06371 0.06768 0.07135 0.08391 0.08440 0.08464 0.08808 0.11392 0.12221 0.12276 0.12299 0.12533 0.12908 0.13651 0.14900 0.15073 0.15277 0.15767 0.15854 0.15960 0.15977 0.15992 0.15995 0.16000 0.16001 0.16002 0.16004 0.16026 0.16032 0.16103 0.16228 0.16493 0.16619 0.16681 0.18416 0.19655 0.20995 0.21843 0.21981 0.22038 0.22174 0.22853 0.22973 0.23965 0.24275 0.24931 0.25006 0.25444 0.26066 0.27063 0.28736 0.29117 0.29343 0.29391 0.29735 0.30219 0.30431 0.31241 0.32427 0.32927 0.33741 0.33850 0.33881 0.33919 0.33994 0.34005 0.34009 0.34011 0.34052 0.34068 0.34103 0.34144 0.34201 0.34239 0.34268 0.34291 0.34303 0.34332 0.34573 0.34888 0.35032 0.35125 0.35162 0.35184 0.35214 0.35487 0.36181 0.37843 0.40590 0.42095 0.42554 0.43227 0.43989 0.45547 0.45750 0.45780 0.46483 0.46530 0.47177 0.47480 0.48871 0.90089 RFO step: Lambda=-6.01656951D-08. 1 2 3 0.00126623 0.00000119 0.00000000 0.00000082 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 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 2.81421 2.65910 2.37914 2.81641 2.81299 1.94438 2.62725 1.92010 1.92016 2.91549 2.93104 2.94876 2.94268 2.92482 2.09688 2.92169 2.10191 2.09573 2.92156 2.09929 2.09425 2.08719 2.08742 2.08640 2.08757 2.08984 2.08611 2.09117 2.08879 2.09126 2.08523 2.09039 2.92111 2.09832 2.09860 2.91764 2.09643 2.09625 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1.87746 1.92490 1.91457 1.95605 1.87949 1.89052 1.89641 1.97811 1.90932 1.90654 1.90669 1.90539 1.85365 1.97271 1.90473 1.90497 1.91133 1.91244 1.85385 1.93654 1.94672 1.93782 1.88103 1.87792 1.88099 2.12958 1.95865 2.19495 2.06747 2.14432 2.07139 2.11226 2.06410 2.10683 2.10839 2.07876 2.09603 2.09966 2.09593 2.08760 2.10244 2.09461 2.08613 2.10542 2.10553 2.07223 -3.02119 -0.90429 1.17058 0.01270 -3.13084 3.06585 -1.20562 0.95336 0.74163 2.75334 -1.37087 -1.81276 2.29604 0.24754 0.50160 -1.67279 2.56190 -3.14072 0.00124 -0.00027 -3.14150 -1.06154 3.13523 1.00257 -3.10547 1.09131 -1.04136 1.10206 -0.98435 -3.11702 -0.95162 1.13231 -3.06610 1.05370 3.13762 -1.06078 3.12753 -1.07174 1.01304 1.06765 -3.11806 -1.03490 -1.01296 1.08452 -3.11550 -3.05758 -0.96011 1.12306 3.07125 -1.07292 0.93530 -1.05996 1.07906 3.08727 1.00696 -3.13721 -1.12899 1.12639 -0.94095 -3.04906 -1.04023 -3.10757 1.06751 -3.10569 1.11015 -0.99795 -3.05753 -0.93357 1.09919 1.09412 -3.06510 -1.03234 -0.92806 1.19590 -3.05452 -3.13184 1.01901 -1.00321 1.02633 -1.10600 -3.12823 -0.99422 -3.12655 1.13441 3.13392 1.00264 -1.01640 -1.01547 3.13643 1.11740 1.00464 -1.12664 3.13751 -1.04245 -3.13986 1.04510 1.08513 -1.01228 -3.11051 3.11205 1.01464 -1.08359 3.13047 -0.01154 -0.01316 3.12802 -3.14061 0.00056 0.00137 -3.14064 3.14091 -0.00269 -0.00109 3.13849 -0.00054 3.14097 3.14148 -0.00020 -0.00001 3.14089 -3.13957 0.00132 3.14137 -0.00057 -0.00014 3.14110 -3.14110 0.00085 0.00118 -3.14005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000010 0.005942 0.001266 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.740718e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 17 17 18 18 19 19 20 20 21 21 9 16 16 5 6 26 22 51 52 9 10 11 7 12 23 8 24 25 13 27 28 29 30 31 32 33 34 35 36 37 38 39 14 40 41 15 42 43 44 45 46 17 18 19 20 47 21 48 22 49 22 50 1.4892 1.4071 1.259 1.4904 1.4886 1.0289 1.3903 1.0161 1.0161 1.5428 1.551 1.5604 1.5572 1.5477 1.1096 1.5461 1.1123 1.109 1.546 1.1109 1.1082 1.1045 1.1046 1.1041 1.1047 1.1059 1.1039 1.1066 1.1053 1.1066 1.1035 1.1062 1.5458 1.1104 1.1105 1.5439 1.1094 1.1093 1.1066 1.1057 1.1066 1.4792 1.422 1.4219 1.4014 1.0953 1.4028 1.0939 1.4289 1.0967 1.4287 1.0969 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 5 5 6 22 22 51 3 3 3 9 9 10 3 3 3 7 7 12 6 6 6 8 8 24 7 7 7 13 13 27 1 1 1 5 5 29 5 5 5 31 31 32 5 5 5 34 34 35 6 6 6 37 37 38 8 8 8 14 14 40 13 13 13 15 15 42 14 14 14 44 44 45 1 1 2 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 4 4 20 1 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 16 6 26 26 51 52 52 9 10 11 10 11 11 7 12 23 12 23 23 8 24 25 24 25 25 13 27 28 27 28 28 5 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 14 40 41 40 41 41 15 42 43 42 43 43 44 45 46 45 46 46 2 17 17 18 19 19 20 47 47 21 48 48 22 49 49 22 50 50 20 21 21 116.0032 120.283 110.6489 112.0089 120.9312 120.8712 118.1975 106.3379 109.6521 114.239 106.9285 109.6124 109.7744 111.2593 109.7806 108.07 112.047 107.6885 107.8327 115.4874 108.2546 108.2278 109.0554 108.945 106.5031 112.8257 109.2959 110.0356 109.1963 108.9053 106.3735 107.6727 108.9223 108.3139 111.6936 110.7693 109.3789 110.2639 110.7046 111.0862 107.9508 109.165 107.5728 110.6062 111.0232 110.6344 108.2307 108.6744 107.569 110.2995 109.6894 112.0744 107.6871 108.3138 108.6574 113.3376 109.3973 109.2346 109.2456 109.1733 106.2042 113.0304 109.1341 109.1473 109.513 109.5703 106.2164 110.956 111.5375 111.0299 107.7746 107.5964 107.774 122.014 112.2217 125.7642 118.4614 122.8581 118.6804 121.0231 118.2629 120.7139 120.8041 119.1046 120.0912 120.3028 120.0876 119.6096 120.4601 120.0136 119.5263 120.6317 120.639 118.7293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 9 9 6 6 6 26 26 26 5 5 5 26 26 26 51 51 52 52 3 3 3 10 10 10 11 11 11 3 3 3 9 9 9 11 11 11 3 3 3 9 9 9 10 10 10 3 3 3 12 12 12 23 23 23 3 3 3 7 7 7 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 27 27 27 28 28 28 8 8 8 40 40 40 41 41 41 13 13 13 42 42 42 43 43 43 1 1 2 2 16 16 19 19 16 16 18 18 17 17 47 47 17 17 48 48 18 18 49 49 19 19 50 1 1 1 1 1 3 3 3 3 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 6 6 6 6 6 6 6 6 6 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 9 9 9 16 16 5 5 5 5 5 5 6 6 6 6 6 6 22 22 22 22 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 5 29 30 2 17 9 10 11 9 10 11 7 12 23 7 12 23 20 21 20 21 1 29 30 1 29 30 1 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 8 24 25 8 24 25 8 24 25 37 38 39 37 38 39 37 38 39 13 27 28 13 27 28 13 27 28 14 40 41 14 40 41 14 40 41 15 42 43 15 42 43 15 42 43 44 45 46 44 45 46 44 45 46 18 19 18 19 20 47 20 47 21 48 21 48 22 49 22 49 22 50 22 50 4 21 4 21 4 20 4 -173.1914 -51.9034 66.9749 0.7371 -179.378 175.6462 -69.084 54.61 42.503 157.7728 -78.5332 -103.876 131.5163 14.1508 28.6949 -95.9129 146.7216 -179.9489 0.0652 -0.0163 -180.0022 -60.8316 179.6276 57.4329 -177.9322 62.527 -59.6677 63.129 -56.4118 -178.6065 -54.6501 64.7403 -175.8096 60.2427 179.6331 -60.9168 179.0764 -61.5332 57.9169 61.1462 -178.6837 -59.3254 -58.0585 62.1116 -178.5301 -175.2256 -55.0555 64.3028 175.9771 -61.4697 53.589 -60.701 61.8523 176.9109 57.7203 -179.7265 -64.6679 64.6373 -53.8146 -174.5964 -59.5135 -177.9653 61.2528 -177.8492 63.699 -57.0829 -175.2059 -53.5152 62.9462 62.6679 -175.6414 -59.18 -53.2008 68.49 -175.0487 -179.4874 58.3377 -57.524 58.7656 -63.4093 -179.271 -57.004 -179.179 64.9593 179.5368 57.419 -58.2625 -58.2039 179.6783 63.9968 57.5393 -64.5785 179.7399 -59.7158 -179.8869 59.8924 62.1895 -57.9817 -178.2023 178.3206 58.1495 -62.0712 179.3759 -0.6468 -0.7444 179.233 -179.941 0.0292 0.0808 -179.949 179.9569 -0.1519 -0.0658 179.8253 -0.0325 179.9595 179.998 -0.01 0.0029 179.9681 -179.8872 0.078 179.9826 -0.0313 -0.0095 179.9767 -179.9679 0.0459 0.0667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.2047999999998 AuxInfo=1/0/N:15,12,10,11,14,13,8,7,18,19,20,21,9,6,17,22,16,5,4,3,2,1/E:(3,4)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,15.3,16.3,17.3,21.1/rA:52OO1NNCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s6;s7;s1s5;s5;s5;s6;s8;s13;s14;s1s2;s16;s17;s17;s18;s19;s4s20s21;s6;s7;s7;s3;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s18;s19;s20;s21;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4240560 0.0946089 0.0828115 -9.95025 -9.94382 -9.93370 -9.90704 -9.89962 -9.89771 -9.89700 -9.89598 -9.89450 -9.88190 -9.87833 -9.87586 -9.87468 -9.87103 -9.87050 -9.87041 -9.86673 -1.01967 -0.93744 -0.84350 -0.84279 -0.77273 -0.73345 -0.71666 -0.68859 -0.68005 -0.67871 -0.64632 -0.64188 -0.62212 -0.60140 -0.56859 -0.55993 -0.54797 -0.51880 -0.51023 -0.50212 -0.49093 -0.48399 -0.47399 -0.45461 -0.44632 -0.43310 -0.42602 -0.41133 -0.40091 -0.39754 -0.39255 -0.38438 -0.38076 -0.37557 -0.37129 -0.36815 -0.36113 -0.35454 -0.34663 -0.34137 -0.33909 -0.33500 -0.32687 -0.32333 -0.31412 -0.30889 -0.30567 -0.30270 -0.30105 -0.29304 -0.28709 -0.27890 -0.27231 -0.26922 -0.26863 -0.26442 -0.25484 -0.24725 -0.22468 -0.21506 -0.17934 -0.16437 -0.05307 -0.03105 0.03376 0.05747 0.06606 0.06877 0.08550 0.09317 0.09787 0.10307 0.10664 0.11270 0.11493 0.11853 0.12339 0.12893 0.13392 0.13907 0.13990 0.14716 0.15026 0.15459 0.16124 0.16202 0.16352 0.16455 0.16916 0.17569 0.17936 0.18092 0.18370 0.18680 0.18954 0.19666 0.20028 0.20715 0.21058 0.21538 0.21809 0.22348 0.22770 0.22912 0.23274 0.23912 0.24323 0.25010 0.25214 0.26090 0.26764 0.26935 0.27470 0.27849 0.28176 0.28650 0.29256 0.30022 0.30148 0.30654 0.31140 0.31631 0.31706 0.32397 0.33028 0.33419 0.33769 0.34264 0.34857 0.35530 0.36248 0.36499 0.37055 0.37403 0.37833 0.38568 0.38742 0.39813 0.39868 0.41233 0.41659 0.42716 0.43016 0.43629 0.43887 0.44807 0.44969 0.45637 0.45997 0.46912 0.47684 0.47913 0.48791 0.49359 0.50412 0.50900 0.51278 0.51891 0.53420 0.53871 0.54474 0.56111 0.57261 0.57918 0.59945 0.60874 0.62560 0.64207 0.64402 0.66381 0.66436 0.67347 0.68950 0.73041 0.73684 0.75091 0.75798 0.78954 0.79640 0.81634 0.82908 0.85484 0.87059 0.87775 0.90208 0.90877 0.92497 0.93035 0.93549 0.94202 0.96331 0.96742 0.97230 0.97917 0.99141 1.00460 1.02182 1.02584 1.03709 1.05244 1.05784 1.06672 1.08592 1.08841 1.09479 1.09576 1.11371 1.12540 1.12932 1.14153 1.14322 1.15415 1.16001 1.17156 1.18657 1.19007 1.20794 1.21221 1.22407 1.24134 1.25168 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0.35454 0.12188 -0.34393 0.34759 -0.16536 0.64051 -0.39197 0.06849 -0.04254 -0.10515 -0.37162 0.31825 -0.18372 0.05029 -0.02104 -0.04747 0.00227 -0.04619 0.03726 -0.16599 -0.09356 -0.20605 0.03940 -0.05001 -0.07711 -0.03800 -0.29654 0.05023 -0.09494 0.08321 0.06828 0.02035 0.02922 0.00326 0.00432 -0.03165 0.08389 0.03539 0.56183 0.16276 -0.11139 -0.19428 -0.06354 -0.01016 0.10422 0.03739 -0.01620 0.00569 -0.03700 -0.00447 0.01389 -0.01861 -0.01647 -0.00319 -0.00216 -0.00073 0.00211 -0.00557 -0.01203 0.01707 -0.00240 -0.00446 -0.00336 0.01085 -0.02383 -0.00024 0.00670 -0.00270 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 1 0.1948 -2.7720 0.3528 2.8011 -114.6763 -124.5812 -138.0333 26.6439 -1.8577 -0.1524 11.0873 1.1824 -12.2697 26.6439 -1.8577 -0.1524 -315.5019 -73.0757 1.1429 -79.0813 -113.3587 20.1054 -18.7771 18.2731 10.5916 0.6469 -12472.1528 -2546.6146 -810.8681 923.9965 -41.4873 506.8769 -25.3397 25.4462 -10.2013 -2508.9940 -2615.0962 -604.8876 -74.5039 -4.0723 -5.6018 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:15,12,10,11,14,13,8,7,18,19,20,21,9,6,17,22,16,5,4,3,2,1/E:(3,4)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,15.3,16.3,17.3,21.1/rA:52OO1NNCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s6;s7;s1s5;s5;s5;s6;s8;s13;s14;s1s2;s16;s17;s17;s18;s19;s4s20s21;s6;s7;s7;s3;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s18;s19;s20;s21;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2723159 0.1238334 0.0903150 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= 260 260 262 262 262 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 18528 NPrTT= 92358 LenC2= 15109 LenP2D= 45452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.97D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 265 265 265 265 265 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -961.983359893147 -962.090970691496 -0.107610798349 -962.420543964846 -0.329573273350 -961.131644670325 1.288899294521 -962.404385380044 -1.272740709718 -962.553596654379 -0.149211274335 -962.553757699122 -0.000161044743 -962.554224520326 -0.000466821204 -962.554271508570 -0.000046988244 -962.554510843845 -0.000239335275 -962.554510371266 0.000000472579 -962.554511415714 -0.000001044448 -962.554511491929 -0.000000076215 -962.554511572090 -0.000000080161 -962.554511574212 -0.000000002122 -962.554511574409 -0.000000000197 -962.554511574456 -0.000000000048 -962.554511574 17 9.590935200442e+02 -5.811300781908e+03 2.104966799478e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188564. IVT= 257214 IEndB= 257214 NGot= 939524096 MDV= 165429413 LenX= 165429413 LenY= 165350572 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.66386417e-02 -1.09058109e+00 1.38816030e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 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 0.015575654 -0.020522107 -0.000199213 -0.011529225 0.056958186 -0.001634191 0.007050293 -0.005262564 0.017546835 0.008734976 0.013334132 -0.001069017 0.000864501 -0.008045215 -0.009173045 0.013497434 -0.027177071 0.022612040 0.016623486 -0.000284305 0.009726333 -0.000867111 -0.007795760 -0.002723340 0.020408069 0.024596647 -0.007344606 -0.015480405 0.027465543 -0.020906202 -0.018531991 0.001053376 -0.025507178 -0.005771689 -0.006884055 0.009566544 0.004270279 0.002241404 0.000719504 -0.001287132 0.002005073 0.001288538 0.001886901 -0.001942858 -0.000997136 -0.021749038 -0.051922128 0.003499172 0.019649897 0.017710875 -0.002161837 -0.015240982 0.000773796 0.000956663 0.005017849 -0.021470029 0.000557239 -0.009587957 0.017819035 -0.000166027 0.017966445 -0.002204863 -0.001099929 -0.023597464 -0.036228090 0.003008706 0.002450799 0.011968884 -0.009253389 -0.006475010 -0.001934441 -0.000004722 -0.003152015 0.002406097 -0.009791838 -0.006335072 0.002250750 0.010244314 0.005479336 0.006609767 0.002094893 0.000266427 -0.001103495 0.007468464 -0.000309151 0.005397819 -0.003992848 -0.000312541 0.006002271 0.005389971 0.001731520 0.001038598 0.005989920 0.001683064 -0.004157050 0.002188276 -0.002746278 0.005658817 -0.006268286 0.001540170 -0.001004371 0.005116113 -0.006026885 0.002063438 -0.005234576 0.006533914 -0.000211526 0.001403648 -0.001718802 -0.006242858 0.002500645 -0.005423159 0.004781374 0.003905393 0.005004846 -0.000630399 -0.000717785 -0.000011088 0.002670105 -0.008380980 -0.005318362 -0.006155084 -0.001528625 -0.000505369 -0.002353220 0.008008895 0.003681592 0.007035031 0.002814385 -0.003133318 -0.006682532 -0.002352854 0.007076512 -0.003190715 0.000408940 0.000906264 0.002287518 -0.007108238 0.001467887 0.006659267 -0.000393030 0.004668825 0.005775309 -0.000148046 -0.006378122 -0.000847591 0.000418072 0.001553445 -0.006321682 0.000217645 -0.000362516 -0.004057104 0.000216585 -0.003739704 -0.001932002 0.000289201 0.056958186 0.011192159 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -962.600945865816 -962.601249442087 -0.000303576271 -962.601246842338 0.000002599750 -962.601250647125 -0.000003804787 -962.601321805367 -0.000071158243 -962.601321715116 0.000000090251 -962.601322190363 -0.000000475247 -962.601322291603 -0.000000101240 -962.601322368259 -0.000000076656 -962.601322368831 -0.000000000572 -962.601322369041 -0.000000000211 -962.601322369091 -0.000000000050 -962.601322369 12 9.575599155147e+02 -5.782305282776e+03 2.091405197293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188564. IVT= 257214 IEndB= 257214 NGot= 939524096 MDV= 165429413 LenX= 165429413 LenY= 165350572 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= 39340 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.790780 -18.741300 -14.023887 -13.959922 -10.012456 -9.965045 -9.939364 -9.936587 -9.917013 -9.911982 -9.910697 -9.909699 -9.908381 -9.907671 -9.886564 -9.884648 -9.884555 -9.883096 -9.878495 -9.878015 -9.874238 -9.866771 -0.989033 -0.912044 -0.855653 -0.813384 -0.771270 -0.727530 -0.710280 -0.684861 -0.681602 -0.671617 -0.639117 -0.627922 -0.612249 -0.597795 -0.572672 -0.563246 -0.545525 -0.514010 -0.509320 -0.504895 -0.486567 -0.484870 -0.482915 -0.456270 -0.432922 -0.417980 -0.415759 -0.399303 -0.396057 -0.395552 -0.383393 -0.382778 -0.378938 -0.375593 -0.368234 -0.360556 -0.358583 -0.351897 -0.345303 -0.343233 -0.338389 -0.334122 -0.324910 -0.324793 -0.317347 -0.309888 -0.304606 -0.301328 -0.298564 -0.291353 -0.285939 -0.281339 -0.275057 -0.274907 -0.272421 -0.269143 -0.264678 -0.242429 -0.230374 -0.213876 -0.185856 -0.152586 -0.066024 -0.039705 0.021336 0.046713 0.055372 0.073431 0.084655 0.089668 0.093467 0.096002 0.103983 0.108634 0.112055 0.114012 0.120563 0.126903 0.129342 0.134555 0.137940 0.143881 0.145170 0.150105 0.153060 0.155569 0.159749 0.162016 0.163784 0.167107 0.172595 0.176484 0.179783 0.181770 0.187338 0.189138 0.191344 0.194823 0.200478 0.207113 0.212360 0.214724 0.218052 0.221513 0.223159 0.224801 0.233875 0.234122 0.242574 0.247312 0.253911 0.259161 0.264225 0.266066 0.275787 0.279158 0.281559 0.285458 0.288607 0.296646 0.304629 0.307208 0.314131 0.315020 0.321251 0.328592 0.333786 0.335822 0.342859 0.349370 0.353563 0.358155 0.361454 0.363327 0.373456 0.375710 0.381248 0.384446 0.391583 0.394662 0.398468 0.404670 0.410032 0.417639 0.419616 0.426097 0.428388 0.435013 0.436223 0.443448 0.453495 0.467968 0.473788 0.481728 0.489323 0.491907 0.494532 0.498329 0.507458 0.529029 0.533622 0.540314 0.547377 0.563243 0.565785 0.578143 0.596433 0.626061 0.633921 0.654752 0.658961 0.660307 0.677208 0.714483 0.722433 0.740499 0.742464 0.781037 0.793963 0.809229 0.821191 0.846058 0.861231 0.870353 0.885889 0.891061 0.907335 0.926040 0.936801 0.940405 0.943964 0.960841 0.973940 0.976418 0.977403 0.988795 1.003164 1.010235 1.027609 1.034493 1.039504 1.055156 1.057241 1.076615 1.083679 1.086337 1.091071 1.101071 1.109781 1.116996 1.124741 1.142953 1.150981 1.162352 1.174925 1.177756 1.189951 1.200379 1.203926 1.209057 1.217078 1.232767 1.274623 1.287861 1.297543 1.317828 1.331410 1.351242 1.389510 1.408855 1.413291 1.472252 1.548782 1.587177 1.690022 1.802272 22.277140 22.484672 22.488521 22.519984 22.570695 22.571729 22.580310 22.611137 22.626043 22.649118 22.654416 22.659457 22.672075 22.678688 22.684074 22.710599 22.716142 22.780488 31.477568 31.564305 41.533170 41.577613 29.115702 29.117238 22.046863 22.048251 15.956446 15.957981 15.957516 15.961146 15.960278 15.954545 15.953495 15.954765 15.954919 15.954916 15.958924 15.958790 15.957512 15.957129 15.957736 15.955891 15.956134 15.956306 2.472717 2.786898 1.859939 1.687257 1.572557 1.377542 1.421476 1.664743 1.615695 1.470973 1.441549 1.641712 1.332992 1.401280 1.641976 1.411973 1.447513 1.498035 1.393763 1.322651 1.285114 1.411009 1.410106 1.648955 1.142851 0.879161 1.301769 1.608152 1.276219 1.240243 1.259624 1.102359 1.200988 1.772508 1.085574 1.138479 1.128442 1.077774 1.198677 1.560552 1.122165 1.220877 1.102975 1.197763 1.187940 1.501065 1.256517 1.486220 1.189404 1.325844 1.457695 1.365369 1.368767 1.245350 1.187969 1.222996 1.401512 2.154156 1.246116 2.452711 1.565068 1.777199 1.907588 1.376224 1.954677 1.278517 1.950570 1.224083 1.043162 1.044931 1.139200 1.164491 1.169180 1.184434 1.195378 1.761540 1.248110 1.108312 1.352360 1.080077 1.318044 1.297801 1.114297 1.125122 1.325015 1.180315 0.979865 1.338109 1.374111 1.402406 1.293294 1.204859 1.101029 1.190491 1.265699 1.292810 1.649420 1.198067 1.263058 1.451002 1.312732 1.510493 1.291852 1.321652 1.212236 1.438636 1.313510 1.418037 1.489904 1.365737 1.740841 1.656352 1.336023 1.387666 1.336488 1.264230 1.353846 1.446902 1.480010 1.417849 1.217134 1.439898 1.220063 1.477299 1.551628 1.498237 1.690199 1.464317 1.561807 1.439785 2.104377 1.834759 1.790204 1.718974 1.558073 1.629323 1.710682 2.170583 1.919935 1.587070 1.890789 1.876029 2.342524 1.783784 2.148528 2.339065 2.415290 2.413552 1.929963 2.381579 2.127119 1.968278 2.155615 1.757425 1.936919 2.096689 1.815854 2.293954 2.463804 2.401968 1.875899 2.023100 2.315601 2.018266 1.895676 1.854775 2.113252 3.241421 2.505319 2.189742 1.950116 2.026446 2.337424 2.560248 2.105659 2.112364 2.627993 2.622595 2.541698 2.504811 2.365735 2.683286 3.054551 2.759965 2.890928 3.097111 2.947873 2.907540 2.953929 3.080629 2.966428 2.973139 3.006066 3.023112 3.080860 2.977160 2.570212 2.849791 2.876848 2.890951 2.872937 3.051157 2.789290 2.774590 2.577262 2.663069 2.739311 2.643414 2.641475 2.709922 2.793332 2.659210 2.612337 2.666394 2.651031 2.650914 2.762854 2.654705 2.722500 2.646460 2.717221 2.731851 2.782878 2.778015 2.965487 2.795808 2.818848 2.876312 3.086921 3.067505 3.133936 3.066451 3.399186 3.493565 5.036864 5.360781 57.410831 57.416380 57.409603 57.411259 57.409062 57.411353 57.399446 57.406539 57.400587 57.395593 57.390885 57.376290 57.388843 57.389469 57.378771 57.387996 57.394101 57.381630 80.071082 80.071350 105.849316 105.839721 9.575599155147D+02 PT20971.700S 2017-05-18T18:04:14.000+02:00 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 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 1.13226 0.85936 0.94325 0.88265 1.01735 1.18192 1.27019 0.15595 0.35224 0.45102 1.13245 0.85924 0.97037 0.84160 1.26197 1.11662 1.03080 0.41513 0.23506 0.38147 1.15942 0.83075 0.84019 0.82047 0.94656 1.17367 0.92586 0.14122 0.38515 0.08611 1.15904 0.83141 0.81106 0.75818 0.97150 0.95694 1.22311 0.20712 0.20442 0.57351 1.17435 0.81395 0.73676 0.44338 0.86981 0.86151 0.84005 -0.04575 -0.00944 -0.01503 1.17428 0.81406 0.72956 0.53657 0.80872 0.92805 0.88287 0.01125 0.13609 0.03910 1.17426 0.81409 0.72659 0.59928 0.88158 0.89568 0.90433 0.06287 0.15094 0.13235 1.17425 0.81416 0.72164 0.62270 0.88035 0.89835 0.89893 0.08627 0.17681 0.15318 1.17432 0.81405 0.74378 0.63148 0.83805 0.80512 0.97960 0.04466 0.07927 0.27097 1.17422 0.81416 0.72411 0.71150 0.91011 0.89304 0.92151 0.20324 0.19637 0.27342 1.17422 0.81418 0.72809 0.69262 0.92600 0.91486 0.88713 0.21471 0.21317 0.19686 1.17421 0.81423 0.72393 0.71092 0.92461 0.92359 0.87985 0.24792 0.24641 0.15899 1.17427 0.81419 0.72522 0.60423 0.87927 0.90108 0.89179 0.07818 0.14753 0.15113 1.17426 0.81426 0.72605 0.58782 0.87717 0.90403 0.89328 0.10351 0.14739 0.13969 1.17422 0.81433 0.72675 0.66961 0.91440 0.90752 0.90088 0.20982 0.19999 0.18349 1.17449 0.81385 0.80411 0.17381 0.82621 0.92448 0.75102 0.09555 0.07772 0.16404 1.17424 0.81388 0.74958 0.45081 0.91939 0.90208 0.83331 -0.13799 -0.13840 0.23884 1.17437 0.81399 0.75500 0.54020 0.93051 0.95611 0.73731 0.07303 0.15428 0.21886 1.17437 0.81394 0.75526 0.55548 0.96773 0.92256 0.73234 0.18003 0.00504 0.21925 1.17427 0.81410 0.74402 0.52915 0.93431 0.91125 0.81518 0.18687 0.04822 0.26638 1.17427 0.81410 0.74436 0.52076 0.90689 0.93947 0.81356 0.03283 0.20386 0.26691 1.17444 0.81404 0.77414 0.28179 0.92420 0.87133 0.77314 -0.17980 -0.13025 0.17534 0.52955 0.24495 0.51600 0.26325 0.52662 0.28646 0.51598 0.24599 0.52017 0.28218 0.52188 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1.05724 1.07661 1.08368 1.08634 1.09107 1.10107 1.10978 1.11700 1.12474 1.14295 1.15098 1.16235 1.17492 1.17776 1.18995 1.20038 1.20393 1.20906 1.21708 1.23277 1.27462 1.28786 1.29754 1.31783 1.33141 1.35124 1.38951 1.40886 1.41329 1.47225 1.54878 1.58718 1.69002 1.80227 22.27714 22.48467 22.48852 22.51998 22.57069 22.57173 22.58031 22.61114 22.62604 22.64912 22.65442 22.65946 22.67207 22.67869 22.68407 22.71060 22.71614 22.78049 31.47757 31.56430 41.53317 41.57761 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79078 -18.74130 -14.02389 -13.95992 -10.01246 -9.96505 -9.93936 -9.93659 -9.91701 -9.91198 -9.91070 -9.90970 -9.90838 -9.90767 -9.88656 -9.88465 -9.88455 -9.88310 -9.87850 -9.87802 -9.87424 -9.86677 -0.98903 -0.91204 -0.85565 -0.81338 -0.77127 -0.72753 -0.71028 -0.68486 -0.68160 -0.67162 -0.63912 -0.62792 -0.61225 -0.59780 -0.57267 -0.56325 -0.54552 -0.51401 -0.50932 -0.50489 -0.48657 -0.48487 -0.48291 -0.45627 -0.43292 -0.41798 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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 1.13236 0.85933 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1.08555083e-02 -2.05941930e+00 -2.84711735e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0276 -5.2345 -0.7237 5.2844 -122.7405 -118.3498 -140.9819 25.7380 -1.8386 -3.4334 4.6170 9.0076 -13.6245 25.7380 -1.8386 -3.4334 -260.7874 -89.8866 -0.3131 -124.1053 -120.6084 1.0060 -36.7539 13.5222 -7.4219 -7.2991 -9928.9694 -4189.9526 -702.1644 677.1332 -189.3260 535.3328 -94.9809 -174.2936 -85.0190 -2265.8601 -2007.7039 -931.1246 -43.4615 -52.4499 -70.9745 0 -962.6013224 8.953E-9 1.62E-5 3.43259,6.6969065,-10.1294965,19.1355685,-1.366965,-2.5526654 C01 [X(C18H30N2O2)] 0.0108555 -2.0594193 -0.2847117 @ -0.000014879 0.000056198 0.000013587 -0.000017896 0.000020933 0.000007273 -0.000053971 0.000016250 -0.000018136 0.000001091 0.000001579 -0.000002501 0.000022471 -0.000016289 0.000018020 0.000088251 -0.000047981 -0.000035920 -0.000023446 0.000028601 0.000046408 0.000007407 0.000033274 -0.000008100 -0.000046072 -0.000036158 -0.000023034 0.000012992 0.000040168 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-0.000012297 0.000000026 -0.000008591 0.000012432 0.000001420 0.000003169 0.000006633 -0.000008619 -0.000002364 0.000001504 0.000001472 -0.000003722 0.000004520 -0.000000951 -0.000003839 -0.000001838 -0.000007349 -0.000001690 -0.000002084 0.000003509 0.000000138 -0.000000875 -0.000000801 -0.000005118 -0.000000454 -0.000002966 -0.000008392 0.000000139 0.000000679 -0.000001362 -0.000000776 0.000003231 0.000001090 0.000000653 0.000003971 -0.000002280 -0.000001097 0.000002154 -0.000000125 -0.000000468 0.000001069 -0.000003848 -0.000001455 0.000003323 -0.000000808 -0.000002686 0.000004407 -0.000001644 276.2047999999998 AuxInfo=1/0/N:15,12,10,11,14,13,8,7,18,19,20,21,9,6,17,22,16,5,4,3,2,1/E:(3,4)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,15.3,16.3,17.3,21.1/rA:52OO1NNCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s6;s7;s1s5;s5;s5;s6;s8;s13;s14;s1s2;s16;s17;s17;s18;s19;s4s20s21;s6;s7;s7;s3;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s18;s19;s20;s21;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000052293 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C18H30N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:15,12,10,11,14,13,8,7,18,19,20,21,9,6,17,22,16,5,4,3,2,1/E:(3,4)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,15.3,16.3,17.3,21.1/rA:52OO1NNCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s6;s7;s1s5;s5;s5;s6;s8;s13;s14;s1s2;s16;s17;s17;s18;s19;s4s20s21;s6;s7;s7;s3;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s18;s19;s20;s21;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4681.inp" -scrdir="/scratch/" chk=000052293-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 000052293 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000134 0.000037 0.076400 0.023979 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.065920e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1770.7388361873 280 648 280 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 52 52 52 1.00e+00 60 F C18H30N2O2 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 0 276.2047999999998 AuxInfo=1/0/N:15,12,10,11,14,13,8,7,18,19,20,21,9,6,17,22,16,5,4,3,2,1/E:(3,4)(9,10)(11,12)/CRV:9.3,10.3,11.3,12.3,15.3,16.3,17.3,21.1/rA:52OO1NNCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s6;s7;s1s5;s5;s5;s6;s8;s13;s14;s1s2;s16;s17;s17;s18;s19;s4s20s21;s6;s7;s7;s3;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s18;s19;s20;s21;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2723159 0.1238334 0.0903150 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= 18528 NPrTT= 92358 LenC2= 15109 LenP2D= 45452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.97D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 265 265 265 265 265 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -962.058666319296 -962.248262473716 -0.189596154421 -962.384643264616 -0.136380790900 -961.163744906679 1.220898357937 -962.479700945084 -1.315956038405 -962.593128882462 -0.113427937378 -962.599876860226 -0.006747977764 -962.601090050892 -0.001213190666 -962.601251011553 -0.000160960661 -962.601258964876 -0.000007953323 -962.601324638868 -0.000065673991 -962.601323639063 0.000000999805 -962.601325208700 -0.000001569637 -962.601325229554 -0.000000020854 -962.601325307657 -0.000000078103 -962.601325313670 -0.000000006014 -962.601325313889 -0.000000000218 -962.601325313919 -0.000000000030 -962.601325314 18 9.575599046131e+02 -5.782305280395e+03 2.091405214281e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189036. IVT= 257686 IEndB= 257686 NGot= 939524096 MDV= 165428941 LenX= 165428941 LenY= 165350100 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= 39340 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523292 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784946498. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 5.65D+02 1.74D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 2.21D+02 2.87D+00. 156 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 8.18D-01 9.80D-02. 155 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 1.52D-04 2.19D-03. 76 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 1.29D-08 1.52D-05. 3 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 2.06D-12 1.92D-07. 2 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 1.04D-15 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 704 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.029 22.174 279.601 1.438 4.396 149.276 406.741 35.044 512.073 8.044 16.121 242.994 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5198S 2017-05-18T18:26:09.000+02:00 -18.79078 -18.74130 -14.02389 -13.95993 -10.01246 -9.96504 -9.93936 -9.93658 -9.91702 -9.91198 -9.91070 -9.90970 -9.90838 -9.90767 -9.88656 -9.88465 -9.88456 -9.88310 -9.87850 -9.87801 -9.87423 -9.86677 -0.98903 -0.91204 -0.85565 -0.81338 -0.77127 -0.72753 -0.71028 -0.68486 -0.68160 -0.67162 -0.63912 -0.62792 -0.61225 -0.59780 -0.57267 -0.56325 -0.54552 -0.51401 -0.50932 -0.50490 -0.48657 -0.48487 -0.48292 -0.45627 -0.43292 -0.41798 -0.41576 -0.39930 -0.39606 -0.39555 -0.38339 -0.38278 -0.37894 -0.37559 -0.36823 -0.36055 -0.35858 -0.35190 -0.34530 -0.34323 -0.33839 -0.33412 -0.32491 -0.32479 -0.31735 -0.30989 -0.30461 -0.30133 -0.29857 -0.29135 -0.28594 -0.28134 -0.27506 -0.27491 -0.27242 -0.26914 -0.26468 -0.24243 -0.23037 -0.21388 -0.18585 -0.15259 -0.06602 -0.03970 0.02134 0.04671 0.05538 0.07343 0.08466 0.08966 0.09347 0.09600 0.10398 0.10864 0.11205 0.11402 0.12056 0.12691 0.12934 0.13456 0.13794 0.14388 0.14518 0.15010 0.15306 0.15557 0.15975 0.16202 0.16378 0.16711 0.17260 0.17648 0.17978 0.18177 0.18733 0.18914 0.19134 0.19482 0.20048 0.20711 0.21236 0.21473 0.21805 0.22151 0.22316 0.22480 0.23388 0.23413 0.24257 0.24731 0.25391 0.25916 0.26423 0.26607 0.27579 0.27916 0.28156 0.28546 0.28861 0.29665 0.30463 0.30721 0.31413 0.31502 0.32124 0.32859 0.33379 0.33582 0.34286 0.34937 0.35356 0.35815 0.36145 0.36333 0.37345 0.37570 0.38125 0.38445 0.39158 0.39466 0.39846 0.40466 0.41003 0.41763 0.41961 0.42610 0.42839 0.43501 0.43623 0.44345 0.45349 0.46796 0.47378 0.48172 0.48932 0.49190 0.49453 0.49833 0.50746 0.52904 0.53362 0.54031 0.54737 0.56323 0.56578 0.57815 0.59643 0.62607 0.63391 0.65473 0.65893 0.66031 0.67721 0.71447 0.72243 0.74050 0.74246 0.78103 0.79396 0.80922 0.82120 0.84606 0.86123 0.87036 0.88589 0.89106 0.90734 0.92605 0.93681 0.94041 0.94397 0.96086 0.97394 0.97642 0.97740 0.98880 1.00317 1.01024 1.02761 1.03450 1.03952 1.05515 1.05723 1.07662 1.08368 1.08634 1.09107 1.10107 1.10978 1.11700 1.12474 1.14294 1.15098 1.16235 1.17492 1.17776 1.18995 1.20038 1.20392 1.20907 1.21708 1.23277 1.27462 1.28786 1.29754 1.31785 1.33141 1.35123 1.38952 1.40886 1.41329 1.47225 1.54879 1.58717 1.69002 1.80227 22.27714 22.48467 22.48852 22.51999 22.57069 22.57173 22.58031 22.61114 22.62605 22.64912 22.65442 22.65946 22.67207 22.67869 22.68408 22.71060 22.71614 22.78049 31.47756 31.56430 41.53317 41.57761 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 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 -0.320811 -0.266917 -0.367788 -0.684556 0.257186 -0.023581 -0.431210 -0.374838 -0.314937 -0.705953 -0.720538 -0.721526 -0.354254 -0.357722 -0.696807 0.195332 0.225459 -0.336476 -0.325744 -0.408121 -0.401964 0.500939 0.186219 0.184675 0.216856 0.272005 0.185054 0.202674 0.220795 0.245371 0.230690 0.212409 0.206206 0.232696 0.206675 0.210268 0.203041 0.228011 0.204217 0.188076 0.187550 0.195848 0.195757 0.209245 0.215689 0.209753 0.265719 0.255833 0.221673 0.219545 0.310801 0.311478 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 -0.320811 -0.266917 -0.095783 -0.062277 0.257186 0.162638 -0.029678 0.012889 0.151229 -0.056648 -0.070899 -0.086258 0.021372 0.033883 -0.062121 0.195332 0.225459 -0.070756 -0.069911 -0.186448 -0.182420 0.500939 0.00000 2.94460751e-02 2.06744731e+00 -2.17573848e-01 2.57029080e+02 2.21743027e+01 2.79600992e+02 1.43759059e+00 4.39550617e+00 1.49275590e+02 -4.9929 -0.0006 0.0004 0.0007 2.2476 9.3191 16.4433 18.4216 22.8935 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3703 17.7090 22.4700 39.7609 53.6310 56.4609 61.4784 70.8746 102.0035 107.9658 119.7946 130.6337 142.0460 177.7556 184.7842 198.7442 216.8393 228.3919 232.6120 238.8651 241.6288 253.4775 287.4331 291.1391 312.2157 343.9846 363.9288 368.4101 392.4207 408.9550 413.4389 416.6140 417.0900 444.3456 457.8721 489.9088 508.6661 520.3514 552.0404 598.3146 611.4355 634.0566 676.6595 725.5147 742.9041 752.4881 755.0192 795.4558 824.0959 824.2009 829.4146 843.4667 859.7594 875.0796 898.6674 901.3478 918.1696 929.0836 936.9971 971.2886 977.4308 984.4658 990.2054 997.2406 1003.8179 1014.8399 1017.9110 1025.2024 1054.6333 1058.6812 1076.6567 1100.6258 1127.6035 1130.9912 1132.9031 1156.3433 1161.8737 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