Gaussian 09 GINC-KIMIK2072 CBGUSER 000209363 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 324.24759999999975 0 1 AuxInfo=1/0/N:25,23,22,19,20,16,15,18,14,12,21,24,11,7,26,13,10,9,8,5,17,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,25.1,26.1/rA:50O1O1NNCC3CC3C3C3CCC3CC3C3C3C3C3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s5;s6;s6;s3s9;s10;s8;s12s13;s9;s10;s1s3;s8;s15s16;s13;s17;s18;s20s22;s4s21;s4;s2s4;s5;s7;s7;s11;s11;s12;s12;s14;s14;s15;s16;s18;s19;s20;s21;s21;s22;s23;s24;s24;s25;s25;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20861.inp" -scrdir="/scratch/" chk=000209363.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000209363 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 21 21 22 22 23 24 24 25 25 25 26 17 26 7 11 17 24 25 26 6 7 8 27 9 10 28 29 13 18 11 15 12 16 30 31 14 32 33 14 20 34 35 19 36 19 37 21 22 38 39 23 40 24 41 42 23 43 44 45 46 47 48 49 50 1.2278 1.2254 1.4854 1.4811 1.392 1.4826 1.4772 1.3924 1.5139 1.5486 1.5214 1.1313 1.4012 1.4109 1.1182 1.1141 1.411 1.4067 1.5076 1.4062 1.5015 1.3976 1.1189 1.1256 1.5308 1.1087 1.1117 1.5104 1.412 1.1151 1.1129 1.393 1.0906 1.3992 1.0873 1.5162 1.3933 1.0976 1.0887 1.3917 1.0895 1.538 1.1108 1.1108 1.3969 1.0881 1.0874 1.1204 1.1117 1.1053 1.1018 1.1047 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 7 7 11 24 24 25 6 6 6 7 7 8 5 5 9 3 3 3 5 5 28 5 5 13 6 6 11 6 6 12 3 3 3 9 9 30 10 10 10 14 14 32 8 8 14 12 12 12 13 13 34 9 9 19 10 10 19 1 1 3 8 8 22 15 15 16 13 13 23 17 17 17 24 24 41 18 18 23 20 20 22 4 4 4 21 21 45 4 4 4 47 47 48 2 2 4 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 11 17 17 25 26 26 7 8 27 8 27 27 9 10 10 5 28 29 28 29 29 13 18 18 11 15 15 12 16 16 9 30 31 30 31 31 14 32 33 32 33 33 14 20 20 13 34 35 34 35 35 19 36 36 19 37 37 3 21 21 22 38 38 16 39 39 23 40 40 24 41 42 41 42 42 23 43 43 22 44 44 21 45 46 45 46 46 47 48 49 48 49 49 4 50 50 115.2062 120.0031 124.4543 117.4727 120.347 121.6837 109.9379 111.6994 107.92 115.9254 105.2203 105.5475 122.4226 118.4478 119.1186 112.8797 109.2732 107.9829 110.8409 108.8199 106.8219 122.3357 119.42 118.1864 122.6651 120.1267 117.1725 118.5357 120.5142 120.9396 113.2578 108.271 111.2052 108.8265 109.1428 105.8413 110.1781 111.1673 110.4321 109.3261 110.4116 105.2217 127.5865 119.1652 113.2482 118.5103 108.0825 108.003 107.6051 108.2628 105.6714 120.2441 119.753 120.0013 119.8901 120.2612 119.8475 119.8033 121.15 118.9958 122.0976 120.4076 117.4903 120.0803 120.0163 119.9034 121.7218 119.4151 118.863 110.6728 111.1827 108.1199 110.7331 110.4989 105.4826 119.6451 119.8846 120.4698 119.1453 120.3795 120.4739 111.24 107.9899 110.0835 110.1429 110.3927 106.8673 110.3328 111.5995 111.1084 107.5992 108.1008 107.9547 120.5426 123.3733 116.0691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D137 D138 D139 D140 D141 D142 D143 11 11 11 17 17 17 7 7 7 17 17 17 7 7 11 11 25 25 25 26 26 26 24 24 24 26 26 26 24 24 25 25 7 7 8 8 27 27 6 6 6 8 8 8 27 27 27 6 6 7 7 27 27 5 5 10 10 5 5 9 9 5 5 18 18 5 5 13 13 6 6 6 15 15 15 6 6 11 11 6 6 6 16 16 16 6 6 12 12 10 10 10 32 32 32 33 33 33 8 8 8 20 20 20 8 8 14 14 9 9 36 36 10 10 37 37 1 1 1 3 3 3 8 8 38 38 13 13 40 40 17 17 17 41 41 41 42 42 42 18 18 43 43 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 7 7 7 7 7 7 11 11 11 11 11 11 17 17 17 17 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 18 18 18 18 11 11 11 11 11 11 15 15 15 15 12 12 12 12 12 12 16 16 16 16 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 23 23 23 23 5 28 29 5 28 29 9 30 31 9 30 31 1 21 1 21 21 45 46 21 45 46 47 48 49 47 48 49 2 50 2 50 9 10 9 10 9 10 3 28 29 3 28 29 3 28 29 13 18 13 18 13 18 11 15 11 15 12 16 12 16 14 20 14 20 22 38 22 38 3 30 31 3 30 31 19 36 19 36 14 32 33 14 32 33 19 37 19 37 13 34 35 13 34 35 13 34 35 12 34 35 12 34 35 23 40 23 40 16 39 16 39 15 39 15 39 24 41 42 24 41 42 23 43 23 43 22 44 22 44 4 45 46 4 45 46 4 45 46 20 44 20 44 -57.4797 178.6964 62.8586 116.1538 -7.6701 -123.508 37.2021 -83.5814 160.5418 -136.1101 103.1064 -12.7704 5.8664 -176.6989 178.8777 -3.6876 -97.3652 141.6598 25.3293 74.6869 -46.2881 -162.6186 -62.2034 178.2249 57.6787 125.8575 6.2858 -114.2604 1.523 -179.8397 173.234 -8.1287 -20.6553 158.1276 109.5025 -71.7146 -134.9111 43.8718 46.4693 169.4248 -73.3885 -81.3852 41.5703 158.757 162.4392 -74.6053 42.5814 54.7289 -128.0895 -178.2921 -1.1106 -62.3004 114.8811 2.9389 -179.2988 -175.8361 1.9262 1.1825 -179.9862 -179.9936 -1.1622 -0.6558 179.433 -177.8705 2.2183 -179.3336 -0.1228 -2.0353 177.1755 -10.0603 110.4084 -134.5276 172.1152 -67.4162 47.6479 -1.363 178.1652 176.5196 -3.9522 73.4018 -165.2395 -48.8349 -105.4244 15.9343 132.3389 -0.1827 -179.7926 178.6203 -0.9896 -62.0335 60.6118 174.4961 175.5168 -61.838 52.0464 60.2153 -177.1395 -63.2551 4.8133 -118.0708 128.1546 -175.2711 61.8448 -51.9297 -1.0021 179.1417 179.0745 -0.7818 -0.0004 179.9909 -179.5275 0.4639 0.7688 -179.2225 -179.6196 0.389 -101.993 134.5012 19.1579 80.608 -42.8978 -158.2411 0.5442 -179.7143 -178.6885 1.0531 -0.5112 179.8933 179.3458 -0.2497 -166.2236 -46.5202 71.2601 -42.459 77.2445 -164.9753 74.044 -166.2525 -48.4723 0.7471 -179.6578 -178.993 0.6022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 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 50 50 50 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= 20910 NPrTT= 106648 LenC2= 18418 LenP2D= 57553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.39D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00495 0.00585 0.00619 0.00680 0.00729 0.00887 0.00914 0.00990 0.01218 0.01248 0.01374 0.01387 0.01555 0.01651 0.01789 0.01815 0.02046 0.02068 0.02079 0.02107 0.02122 0.02145 0.02148 0.02150 0.02168 0.02268 0.02399 0.02996 0.03143 0.03728 0.03966 0.04206 0.04524 0.04676 0.04981 0.05221 0.05258 0.05398 0.05431 0.05921 0.06221 0.06293 0.07032 0.07142 0.07181 0.07373 0.08196 0.09009 0.09098 0.09291 0.09369 0.09502 0.09905 0.10076 0.10497 0.10758 0.12398 0.12717 0.13798 0.14896 0.15857 0.15919 0.15995 0.16000 0.16000 0.16000 0.16007 0.16021 0.16040 0.16091 0.16120 0.16538 0.18580 0.20571 0.21636 0.21907 0.22003 0.22219 0.22565 0.22760 0.23099 0.23566 0.23817 0.24191 0.24374 0.24934 0.25349 0.25702 0.26189 0.26990 0.28178 0.28864 0.29383 0.29890 0.30440 0.30512 0.30588 0.31195 0.31288 0.31554 0.31699 0.31791 0.31939 0.32073 0.32270 0.32303 0.32422 0.32433 0.32545 0.32574 0.32758 0.33096 0.33162 0.33261 0.33484 0.33683 0.33801 0.34167 0.34737 0.34850 0.34953 0.34988 0.35039 0.35102 0.35140 0.36717 0.38375 0.40438 0.40955 0.42103 0.43664 0.44241 0.44697 0.45184 0.45476 0.45783 0.46009 0.46363 0.46751 0.47245 0.52240 0.76793 0.92538 RFO step: Lambda=-2.66748904D-07. 1 2 0.00147817 0.00000076 0.00000045 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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2.06359 2.08177 1.93453 1.95383 1.86080 1.89968 1.91976 1.89460 2.08894 2.08771 2.10651 2.07325 2.10057 2.10936 1.95685 1.88274 1.89862 1.91723 1.92020 1.88649 1.93761 1.91275 1.93930 1.89189 1.89200 1.88897 2.16643 2.14054 1.97621 -1.08406 3.01554 0.98390 2.21909 0.03551 -1.99613 0.68091 -1.42418 2.81217 -2.63049 1.54760 -0.49923 -0.08313 3.10385 -3.04596 0.14102 -1.73558 2.43442 0.39211 1.36274 -0.75044 -2.79275 -1.09917 3.09466 1.00786 2.08743 -0.00193 -2.08872 -0.00223 3.13798 3.09487 -0.04811 -0.37352 2.75855 1.89144 -1.25967 -2.35266 0.77942 0.87566 3.01040 -1.19529 -1.35548 0.77926 2.85675 2.88245 -1.26599 0.81150 0.96964 -2.20160 -3.10882 0.00312 -1.07876 2.03318 0.02769 -3.13467 -3.10433 0.01650 0.04346 -3.13391 -3.10751 -0.00169 -0.02926 3.11920 3.14156 0.00683 -3.11839 0.01178 -0.00540 3.12476 -0.15984 1.95204 -2.31457 3.00205 -1.16926 0.84733 -0.01852 3.11312 3.10339 -0.04816 1.22098 -2.96905 -0.92424 -1.88432 0.20883 2.25364 -0.01139 3.13618 3.09362 -0.04199 -1.02676 1.11301 3.09758 -3.13844 -0.99867 0.98590 1.13135 -3.01206 -1.02749 0.06202 -2.07886 2.22428 -3.08617 1.05613 -0.92391 -0.00344 -3.14119 -3.13905 0.00639 0.00550 -3.14039 -3.12605 0.01124 0.00951 -3.12777 -3.13810 0.00780 -1.69157 2.46695 0.39753 1.40539 -0.71928 -2.78870 0.00024 3.13521 -3.13020 0.00476 -0.00173 -3.13745 3.13597 0.00026 -2.99425 -0.90107 1.17362 -0.83815 1.25503 -2.95346 1.23550 -2.95450 -0.87981 0.00334 3.13903 -3.13155 0.00414 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000019 0.006711 0.001478 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.689595e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 21 21 22 22 23 24 24 25 25 25 26 17 26 7 11 17 24 25 26 6 7 8 27 9 10 28 29 13 18 11 15 12 16 30 31 14 32 33 14 20 34 35 19 36 19 37 21 22 38 39 23 40 24 41 42 23 43 44 45 46 47 48 49 50 1.2775 1.2697 1.479 1.4773 1.3872 1.4794 1.4704 1.3781 1.5338 1.5471 1.5499 1.1105 1.4173 1.4244 1.1006 1.1098 1.4316 1.4223 1.5253 1.4179 1.5165 1.4124 1.1139 1.1037 1.5493 1.106 1.108 1.5384 1.4219 1.1095 1.1091 1.4082 1.0968 1.4142 1.0967 1.5309 1.4103 1.094 1.0956 1.4078 1.0983 1.5579 1.1031 1.1025 1.4111 1.0958 1.0959 1.1042 1.1037 1.106 1.1038 1.1061 1.1131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 7 7 11 24 24 25 6 6 6 7 7 8 5 5 9 3 3 3 5 5 28 5 5 13 6 6 11 6 6 12 3 3 3 9 9 30 10 10 10 14 14 32 8 8 14 12 12 12 13 13 34 9 9 19 10 10 19 1 1 3 8 8 22 15 15 16 13 13 23 17 17 17 24 24 41 18 18 23 20 20 22 4 4 4 21 21 45 4 4 4 47 47 48 2 2 4 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 11 17 17 25 26 26 7 8 27 8 27 27 9 10 10 5 28 29 28 29 29 13 18 18 11 15 15 12 16 16 9 30 31 30 31 31 14 32 33 32 33 33 14 20 20 13 34 35 34 35 35 19 36 36 19 37 37 3 21 21 22 38 38 16 39 39 23 40 40 24 41 42 41 42 42 23 43 43 22 44 44 21 45 46 45 46 46 47 48 49 48 49 49 4 50 50 114.5398 120.1574 124.5897 119.4896 118.2959 122.1654 109.2457 112.252 107.4503 115.7213 105.0198 106.5501 121.2113 119.1034 119.6828 112.2137 107.9486 107.9574 112.9576 107.6774 107.8929 121.8714 119.7967 118.3098 122.7207 119.8302 117.4391 118.9812 119.799 121.1873 112.6412 109.1915 111.0313 108.5133 108.6397 106.6157 112.1926 109.7304 110.9044 107.8966 109.5927 106.3091 127.2439 118.6334 114.1218 119.8731 107.4015 108.0459 107.2718 107.6448 105.7847 120.5162 119.295 120.1863 120.4965 119.4038 120.0988 122.0069 120.4489 117.4902 122.0917 120.2267 117.6782 119.6649 120.0832 120.2514 122.4874 118.2347 119.2775 110.8466 111.9417 106.6131 108.8551 109.9907 108.5449 119.6888 119.6189 120.6911 118.7875 120.3555 120.856 112.1276 107.8766 108.768 109.8593 110.0175 108.0822 111.0231 109.5912 111.1179 108.3944 108.3999 108.2279 124.137 122.6477 113.2152 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D136 D137 D138 D139 D140 D141 D142 11 11 11 17 17 17 7 7 7 17 17 17 7 7 11 11 25 25 25 26 26 26 24 24 24 26 26 26 24 24 25 25 7 7 8 8 27 27 6 6 6 8 8 8 27 27 27 6 6 7 7 27 27 5 5 10 10 5 5 9 9 5 5 18 18 5 5 13 13 6 6 6 15 15 15 6 6 11 11 6 6 6 16 16 16 6 6 12 12 10 10 10 32 32 32 33 33 33 8 8 8 20 20 20 8 8 14 14 9 9 36 36 10 10 37 37 1 1 1 3 3 3 8 8 38 38 13 13 40 40 17 17 17 41 41 41 42 42 42 18 18 43 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 7 7 7 7 7 7 11 11 11 11 11 11 17 17 17 17 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 18 18 18 18 11 11 11 11 11 11 15 15 15 15 12 12 12 12 12 12 16 16 16 16 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 20 20 20 20 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 23 23 23 5 28 29 5 28 29 9 30 31 9 30 31 1 21 1 21 21 45 46 21 45 46 47 48 49 47 48 49 2 50 2 50 9 10 9 10 9 10 3 28 29 3 28 29 3 28 29 13 18 13 18 13 18 11 15 11 15 12 16 12 16 14 20 14 20 22 38 22 38 3 30 31 3 30 31 19 36 19 36 14 32 33 14 32 33 19 37 19 37 13 34 35 13 34 35 13 34 35 12 34 35 12 34 35 23 40 23 40 16 39 16 39 15 39 15 39 24 41 42 24 41 42 23 43 23 43 22 44 22 44 4 45 46 4 45 46 4 45 46 20 44 20 -62.0692 172.8203 56.4303 127.1694 2.0588 -114.3311 38.99 -81.6383 161.0896 -150.7176 88.654 -28.6181 -4.7519 177.9096 -174.5334 8.128 -99.44 139.4639 22.4606 78.0682 -43.028 -160.0312 -62.9997 177.2899 57.7267 119.5922 -0.1182 -119.6814 -0.1293 179.7989 177.3084 -2.7634 -21.3519 158.0767 108.4041 -72.1673 -134.7729 44.6557 50.1174 172.4267 -68.5472 -77.718 44.5913 163.6174 165.1127 -72.5781 46.448 55.5358 -126.2029 -178.136 0.1253 -61.8252 116.436 1.5466 -179.6333 -177.8788 0.9413 2.505 -179.5422 -178.0575 -0.1046 -1.6661 178.7076 180.0477 0.4214 -178.6611 0.6453 -0.3383 178.9681 -9.1345 111.8819 -132.5744 172.0188 -66.9648 48.5789 -1.0497 178.3779 177.8319 -2.7405 69.9337 -170.1394 -52.9881 -107.9897 11.9372 129.0885 -0.6399 179.6963 177.2668 -2.397 -58.8201 63.7849 177.4837 -179.8095 -57.2045 56.4943 64.8386 -172.5564 -58.8576 3.5509 -119.1173 127.44 -176.8086 60.5233 -52.9194 -0.208 -179.974 -179.882 0.352 0.3087 -179.9337 -179.1138 0.6438 0.5395 -179.2177 -179.799 0.4438 -96.8882 141.3614 22.8057 80.4939 -41.2564 -159.8122 0.0214 179.6262 -179.3018 0.303 -0.1099 -179.7498 179.6537 0.0138 -171.5401 -51.5933 67.2759 -47.9978 71.949 -169.1818 70.8094 -169.2438 -50.3746 0.2038 179.8419 -179.3966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 324.24759999999975 AuxInfo=1/0/N:25,23,22,19,20,16,15,18,14,12,21,24,11,7,26,13,10,9,8,5,17,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,25.1,26.1/rA:50O1O1NNCC3CC3C3C3CCC3CC3C3C3C3C3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s5;s6;s6;s3s9;s10;s8;s12s13;s9;s10;s1s3;s8;s15s16;s13;s17;s18;s20s22;s4s21;s4;s2s4;s5;s7;s7;s11;s11;s12;s12;s14;s14;s15;s16;s18;s19;s20;s21;s21;s22;s23;s24;s24;s25;s25;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.339277 0.000000 2.268018 4.119157 0.000000 4.671201 2.274752 4.453877 0.000000 3.874476 5.896273 2.528459 6.335498 0.000000 4.761300 5.181092 2.863082 6.065431 1.513852 0.000000 2.756446 5.500313 1.485368 5.854075 1.548594 2.507735 0.000000 3.969176 6.360153 3.312872 6.348538 1.521389 2.511872 2.602473 0.000000 4.666711 3.918325 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6.406832 8.308960 3.197915 7.305444 8.103956 2.453732 2.493737 0.000000 4.713765 7.065516 3.405183 7.576901 1.110501 2.146457 2.125385 2.148500 3.341712 2.710530 3.914300 2.626378 2.874884 3.142348 4.519908 4.071132 4.506282 3.232149 4.813443 4.190861 5.842109 4.452702 4.846554 6.244351 8.790729 7.823494 0.000000 2.310150 6.327988 2.098087 6.236219 2.221070 3.491914 1.100586 2.824685 3.901516 4.715119 3.406958 5.044974 4.209238 5.179523 5.312507 5.926228 2.520019 2.705804 6.179011 5.128738 4.045345 4.014626 5.076702 4.821722 7.241367 6.783268 2.579353 0.000000 3.527153 6.033862 2.105022 6.576367 2.160526 2.793831 1.109769 3.526738 3.001261 3.975079 2.698008 4.595851 4.741340 5.246319 4.267657 4.986723 3.152368 3.999705 5.113054 5.962349 4.433073 5.404247 6.258047 5.338460 7.788148 6.771368 2.328676 1.787008 0.000000 4.154895 3.763631 2.122525 4.960325 3.701504 3.236212 2.923292 4.876230 2.155550 4.437896 1.113943 5.701874 5.981466 6.387995 2.841095 4.792440 3.045766 5.266644 4.148759 7.144934 3.364071 6.569432 7.416966 4.196477 6.323936 4.700529 4.379674 3.811663 2.711981 0.000000 3.982219 2.292968 2.137902 3.436536 3.894138 3.345786 3.417869 4.571163 2.149570 4.530635 1.103655 5.829913 5.571846 6.152283 2.709949 4.812119 2.716667 4.762635 4.074356 6.510138 2.533571 5.848482 6.649366 2.753802 4.877727 3.186742 4.866780 4.220484 3.759636 1.778208 0.000000 7.963970 8.408961 6.221117 9.450106 3.989291 3.442198 5.431503 4.258995 4.611110 2.157635 5.996530 1.106002 3.570188 2.162538 4.843492 2.636941 7.468060 5.667087 4.047184 4.647300 8.457883 6.394459 5.969433 8.384831 10.763569 9.358264 3.638064 6.118154 5.545196 6.513982 6.674251 0.000000 6.681709 8.148978 5.159784 8.951531 2.739411 2.800236 4.084680 3.233107 4.160878 2.174036 5.265678 1.108002 2.984176 2.186125 4.862705 3.330959 6.361942 4.597918 4.538430 4.258211 7.557696 5.509279 5.375691 7.725359 10.227779 9.029894 2.055196 4.626562 4.154970 5.730863 6.123292 1.771770 0.000000 7.322854 7.687659 5.909580 8.306784 3.913948 3.590055 5.422277 3.327507 4.670108 2.792949 5.874652 2.158526 2.147334 1.109466 5.051487 3.415928 6.888377 4.477637 4.530957 2.729570 7.729807 4.785290 4.070324 7.267632 9.460191 8.402566 4.069773 5.966028 5.989236 6.729073 6.271686 2.440098 3.078362 0.000000 7.494248 8.922863 6.354570 9.378317 3.983175 4.186546 5.486764 3.375462 5.522560 3.481640 6.612250 2.166794 2.152018 1.109129 6.159640 4.439901 7.311051 4.508875 5.713053 2.679106 8.410887 4.783211 4.034183 8.168958 10.494331 9.616410 3.709730 5.808958 5.972297 7.373716 7.216910 2.445303 2.488098 1.769337 0.000000 6.339848 3.371798 4.129811 5.407812 4.745553 3.442492 4.848686 5.633101 2.176000 3.924634 2.687445 5.440010 6.199019 6.152490 1.096752 3.436888 5.123644 6.355853 2.176954 7.303351 5.059949 7.441058 7.872284 5.075592 6.864553 4.626276 5.458787 5.898887 4.843758 2.805457 2.544115 5.922364 5.941738 6.050735 7.224675 0.000000 8.339487 7.221496 6.215523 8.731250 4.721989 3.445463 5.911788 5.260807 3.924815 2.172268 5.448180 2.757838 4.859563 3.746090 3.435328 1.096692 7.513037 6.592571 2.181367 5.957347 8.139998 7.432340 7.160492 7.966489 10.128067 8.309739 4.788680 6.862941 5.939669 5.862530 5.887736 2.383682 3.597903 3.469615 4.450409 4.345639 0.000000 2.257671 6.102576 2.711467 5.496326 2.772230 3.957118 2.508597 2.187787 4.403177 5.069657 4.001121 5.289931 3.449286 4.835132 5.745069 6.267492 2.626501 1.094019 6.555617 3.881091 3.869594 2.149271 3.415720 4.021865 6.315873 6.301221 3.476885 2.052712 3.577563 4.813519 4.413313 6.388102 5.178743 5.424923 5.465819 6.325322 7.161038 0.000000 8.204594 5.580094 5.922919 7.530978 5.467259 3.933643 6.168398 6.216982 3.445990 3.446530 4.690351 4.731693 6.247990 5.606087 2.174880 2.182084 7.112012 7.299685 1.095582 7.343961 7.305156 8.253724 8.277388 7.125195 8.958827 6.775309 5.887157 7.247232 6.127882 4.911911 4.793022 4.738545 5.463752 5.269425 6.540295 2.508878 2.516168 7.602731 0.000000 7.196548 8.708719 6.582133 8.629121 4.772160 5.182320 6.058954 3.442490 6.268366 4.933673 7.049765 4.152825 2.169243 2.606993 6.998914 5.850694 7.153952 3.885791 6.822763 1.098275 8.065401 3.421090 2.168011 7.476441 9.490988 9.105508 4.958807 6.166397 6.890340 8.029551 7.376023 4.654555 4.599737 2.594792 2.495642 7.917190 6.047030 4.979338 7.643176 0.000000 3.275835 2.704166 2.709707 2.676250 5.160091 5.105452 4.142539 5.709878 4.095957 6.434434 2.640838 7.595895 6.928029 7.796009 4.772066 6.872601 2.196077 5.412674 6.161598 7.695304 1.103139 6.387784 7.481858 2.180529 3.793025 2.868310 6.093029 4.521195 4.475951 2.784257 2.109919 8.534379 7.719765 8.026517 8.794636 4.445341 7.960074 4.691373 6.843785 8.676465 0.000000 2.530148 4.069810 3.354661 2.868536 5.725196 6.089964 4.588914 5.960465 5.379208 7.474466 3.962450 8.416064 7.244406 8.375814 6.281402 8.137158 2.127070 5.245931 7.619595 7.778280 1.102516 5.992427 7.254120 2.194747 3.386144 3.736353 6.629815 4.542243 5.110448 4.244502 3.604432 9.444116 8.447556 8.688016 9.276465 6.103693 9.218680 4.347779 8.391662 8.819570 1.790558 0.000000 4.166448 7.481848 5.015800 6.382408 4.744006 5.794262 4.917740 3.462092 6.356692 6.587908 6.136760 6.492332 3.946908 5.476322 7.536943 7.736256 4.691876 2.172004 8.159287 3.427681 5.511389 1.095836 2.184128 5.096858 6.818615 7.401968 5.334739 4.432415 5.991611 7.078971 6.293607 7.483151 6.544521 5.856719 5.851411 8.129266 8.466757 2.460175 9.141291 4.337380 6.494817 5.803998 0.000000 6.415124 8.702417 6.602913 7.952658 5.509928 6.284305 6.310776 3.960719 7.124621 6.555085 7.415424 6.077947 3.468203 4.661633 8.074809 7.588314 6.679721 3.439333 8.288430 2.177620 7.476992 2.185901 1.095863 6.796847 8.482417 8.764820 5.918684 6.080832 7.332276 8.447283 7.585421 6.822938 6.341677 4.787817 4.731314 8.825464 8.033208 4.324513 9.176855 2.498716 8.329765 7.978734 2.532435 0.000000 3.668837 2.556272 2.934220 2.100195 4.504279 4.366804 4.200939 4.426825 3.669070 5.482107 2.932972 6.501427 5.323027 6.278535 4.324940 5.938112 2.723744 4.090804 5.441043 5.804720 2.194295 4.728553 5.564333 1.104178 3.354037 2.611782 5.609623 4.625621 4.990025 3.843695 2.215569 7.419887 6.901064 6.272871 7.287381 4.295957 6.931931 3.803387 6.158456 6.683423 2.595808 3.098675 4.932190 6.303530 0.000000 3.251796 3.843159 3.734351 2.111289 5.424674 5.709959 4.891278 5.082134 5.213185 6.896904 4.274597 7.711464 6.059095 7.284789 6.043666 7.540835 2.851122 4.241786 7.166892 6.257200 2.195969 4.559267 5.612778 1.103694 2.608299 3.337246 6.473847 4.921706 5.775458 5.071714 3.713252 8.706725 7.986409 7.377086 8.175416 6.028569 8.527149 3.735804 7.927614 7.196982 3.089671 2.475180 4.350853 6.175706 1.787135 0.000000 5.647245 4.338763 6.089809 2.133537 7.848904 7.888510 7.371182 7.460618 7.181157 8.955467 6.274492 9.875791 8.246565 9.386807 7.657885 9.340130 5.218194 6.654181 8.744164 8.261361 4.063728 6.704562 7.554544 2.872831 1.105974 3.221850 8.931723 7.464108 8.183895 6.953567 5.409942 10.784220 10.295805 9.264735 10.299793 7.369810 10.268551 6.254497 9.282316 9.057269 4.565586 4.010284 6.356206 7.881352 3.539755 2.562381 0.000000 6.397557 3.846178 6.555391 2.113930 8.590361 8.422776 7.977614 8.486882 7.458244 9.508108 6.443211 10.620054 9.350504 10.353316 7.719012 9.709378 5.756938 7.848223 8.880710 9.565376 4.321735 8.129176 9.011584 3.466030 1.103766 2.577258 9.675067 8.205048 8.613836 6.897219 5.456039 11.485866 11.046484 10.213674 11.345994 7.189693 10.660267 7.362425 9.281045 10.373724 4.412231 4.234240 7.883361 9.446878 4.155952 3.674278 1.792177 0.000000 5.055350 4.320092 5.750477 2.134841 7.897308 8.031964 7.089167 7.778201 7.211579 9.261808 6.011555 10.255446 8.801848 9.964719 7.783396 9.707166 4.678274 6.946793 9.036149 9.013623 3.338266 7.244542 8.317100 2.837144 1.106140 3.223531 8.930234 7.111126 7.752343 6.454414 5.218951 11.220740 10.523769 10.005196 10.897027 7.407942 10.721939 6.291593 9.617281 9.928262 3.738677 2.898098 6.863403 8.776485 3.846230 2.767973 1.794165 1.790432 0.000000 6.539484 2.091862 5.915040 2.085063 7.859342 7.335013 7.369283 8.027005 6.167411 8.298679 5.323645 9.586496 8.831994 9.562990 6.101584 8.244616 5.545175 7.752412 7.222243 9.295646 4.162408 8.295800 9.063314 3.427773 2.609662 1.113090 8.926400 7.876990 7.845741 5.667879 4.234743 10.341011 10.089188 9.352692 10.633241 5.393830 9.163139 7.367075 7.467275 10.054282 3.790233 4.528806 8.339226 9.664176 3.667167 4.178187 3.363882 2.205222 3.391663 0.000000 0.2761626 0.1574363 0.1254416 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= 293 293 294 294 294 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 20910 NPrTT= 106648 LenC2= 18293 LenP2D= 56943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.54D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 294 294 294 295 295 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1110.78559005530 -1110.71795813405 0.067631921251 -1111.06712953883 -0.349171404776 -1111.11650150966 -0.049371970833 -1111.22784665498 -0.111345145320 -1111.23346400456 -0.005617349577 -1111.23396995174 -0.000505947185 -1111.23420400490 -0.000234053156 -1111.23421888871 -0.000014883815 -1111.23422143433 -0.000002545622 -1111.23439246565 -0.000171031318 -1111.23440461534 -0.000012149685 -1111.23440405665 0.000000558692 -1111.23440470410 -0.000000647451 -1111.23440471246 -0.000000008362 -1111.23440471328 -0.000000000821 -1111.23440471358 -0.000000000298 -1111.23440471370 -0.000000000117 -1111.23440471 18 1.106550839876e+03 -7.317449425751e+03 2.734802445983e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 402653184 MDV= 402458059 LenX= 402458059 LenY= 402362754 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.87771421e-01 4.72098332e-02 -9.65615537e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002081257 0.054041694 0.044689441 -0.046951570 -0.044243811 0.004596160 -0.003402155 0.001495449 -0.013198659 0.019232423 0.005361083 -0.006964783 -0.008462984 -0.008801219 0.015209889 -0.004381097 -0.001162074 0.000783480 0.001423813 0.002929241 0.010495496 0.002246727 0.000974474 0.003964263 0.007181284 -0.001610894 0.002812779 -0.008682727 0.000026727 0.001757383 0.015848160 -0.001626182 0.004926399 -0.008931880 -0.004274134 0.003299146 -0.004698109 0.005793670 -0.006468720 -0.012649719 0.000376209 -0.007565531 0.005732452 -0.003058779 -0.000946370 -0.003126112 -0.000954763 -0.002918160 -0.004457724 -0.045001822 -0.021647938 0.010731681 -0.003424607 0.010195853 -0.000212790 -0.006934504 -0.009264389 -0.000736704 0.000435117 -0.001035034 0.009186168 -0.009702209 0.005382350 0.005775529 0.006610168 0.002583408 0.001247035 0.010184538 -0.003250394 -0.006853441 -0.004232737 -0.013204015 -0.003008570 0.002355261 -0.001262446 0.024483118 0.046134620 0.003581034 0.011106578 -0.001174428 -0.003775581 0.002110902 -0.010027937 -0.006559699 0.000559982 0.001565623 -0.003731257 -0.000506070 0.002029651 -0.002351006 -0.010622788 -0.001428698 0.009121298 0.002703861 0.000450510 -0.001412791 -0.000483177 0.001693914 -0.002505439 -0.001611786 -0.000876872 0.002930910 0.002258154 -0.000039405 -0.000684664 0.003600678 -0.001875750 0.000132466 -0.005660860 -0.000080974 -0.002379339 -0.001405610 0.001429345 -0.003491888 0.000223894 -0.003302937 -0.003837000 -0.004687856 0.000262955 -0.003456185 -0.003338944 0.003487183 -0.003715300 -0.005886986 0.001298805 -0.001653063 0.003652737 0.002933531 0.002347478 -0.000057451 0.005750872 -0.001883028 0.008455230 0.001864542 0.003653447 0.002425929 -0.005418736 -0.001598202 0.000164609 0.000728898 -0.000061788 -0.001037773 -0.003258440 -0.000638291 0.000612366 0.000074556 0.001372745 0.008810314 0.002223273 -0.002374468 0.054041694 0.011111614 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1111.25207299832 -1111.25211249939 -0.000039501070 -1111.25211222740 0.000000271995 -1111.25211265154 -0.000000424144 -1111.25211270950 -0.000000057960 -1111.25211272325 -0.000000013750 -1111.25211272444 -0.000000001191 -1111.25211272450 -0.000000000061 -1111.25211272443 0.000000000075 -1111.25211272 9 1.105656933359e+03 -7.251320957126e+03 2.702156336022e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 402653184 MDV= 402458059 LenX= 402458059 LenY= 402362754 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.745339 -18.724957 -14.049831 -14.030214 -10.000200 -9.993603 -9.950450 -9.947882 -9.932503 -9.927859 -9.914902 -9.911591 -9.910197 -9.908241 -9.908043 -9.907195 -9.906603 -9.900038 -9.899731 -9.899342 -9.896973 -9.896121 -9.894285 -9.891882 -9.891366 -9.885455 -0.954071 -0.938453 -0.870483 -0.856594 -0.786504 -0.767540 -0.728057 -0.722937 -0.710417 -0.693435 -0.672349 -0.661980 -0.655526 -0.640755 -0.625136 -0.608400 -0.583768 -0.573824 -0.530917 -0.527055 -0.520843 -0.517544 -0.500189 -0.481510 -0.475581 -0.458494 -0.447470 -0.441280 -0.433624 -0.425185 -0.419404 -0.414259 -0.408991 -0.402615 -0.393205 -0.389111 -0.388569 -0.381437 -0.374775 -0.373562 -0.367829 -0.361369 -0.355389 -0.348259 -0.344748 -0.344455 -0.338764 -0.337644 -0.331952 -0.325915 -0.319515 -0.315586 -0.313790 -0.306828 -0.297556 -0.287519 -0.280804 -0.280100 -0.274368 -0.222166 -0.217132 -0.213948 -0.212438 -0.208630 -0.201360 -0.197471 -0.195220 -0.039884 -0.034147 -0.032650 -0.024840 -0.022299 -0.019242 0.064817 0.073699 0.078190 0.082306 0.088939 0.092320 0.096008 0.101573 0.103788 0.105007 0.112677 0.113683 0.123808 0.124597 0.132611 0.133525 0.137829 0.138978 0.140239 0.144091 0.148057 0.150823 0.154118 0.162575 0.164277 0.167023 0.172725 0.173413 0.177518 0.180516 0.186617 0.195839 0.199546 0.203006 0.208723 0.216336 0.216646 0.219096 0.228095 0.231479 0.233022 0.236321 0.244014 0.245885 0.259582 0.264133 0.269259 0.270469 0.276058 0.278045 0.293056 0.297899 0.302001 0.305252 0.307087 0.313197 0.320590 0.327002 0.332812 0.335652 0.339333 0.345061 0.351089 0.357380 0.359508 0.361263 0.365588 0.368068 0.370909 0.382619 0.384397 0.388812 0.392342 0.394711 0.399340 0.402245 0.403457 0.406670 0.417978 0.421439 0.426271 0.430088 0.435310 0.442304 0.445771 0.446275 0.449558 0.464663 0.467384 0.474719 0.482026 0.490381 0.497559 0.504596 0.512503 0.515701 0.518433 0.532429 0.537452 0.543576 0.553073 0.558831 0.571517 0.577956 0.591928 0.601234 0.606828 0.623967 0.629266 0.641314 0.646741 0.656949 0.660072 0.678232 0.694850 0.695833 0.705531 0.720422 0.733063 0.744628 0.749989 0.765457 0.774416 0.791565 0.806381 0.819675 0.824732 0.835455 0.837490 0.854827 0.858636 0.864815 0.884428 0.889261 0.904881 0.918876 0.935638 0.941001 0.957651 0.964482 0.976818 0.981779 0.982961 1.002218 1.008053 1.019743 1.034514 1.037795 1.044473 1.050909 1.060316 1.078514 1.086205 1.107178 1.121096 1.128879 1.141854 1.147903 1.155114 1.169832 1.176765 1.188149 1.214252 1.223576 1.233750 1.246382 1.261559 1.272869 1.287593 1.294865 1.319947 1.341517 1.388438 1.404767 1.446234 1.469799 1.484265 1.512409 1.551310 1.588272 1.625901 1.677413 1.764741 22.318668 22.382980 22.406400 22.443721 22.516880 22.552593 22.574495 22.583008 22.587946 22.604864 22.621591 22.631799 22.650964 22.662406 22.691380 22.700102 22.721194 22.731054 22.744306 22.755512 22.815461 22.834659 31.449358 31.532345 41.531703 41.593696 29.118068 29.117489 22.046687 22.045818 15.957719 15.957499 15.957916 15.958573 15.955807 15.956799 15.956147 15.953533 15.955352 15.954876 15.952904 15.955224 15.953976 15.957118 15.955996 15.955508 15.954608 15.954315 15.955469 15.954365 15.955311 15.953334 2.439768 2.386823 2.123375 2.033883 1.488067 1.486791 1.458882 1.468187 1.501297 1.560021 1.613318 1.599894 1.614248 1.590958 1.665253 1.554115 1.481524 1.506387 1.522764 1.455494 1.436559 1.404775 1.457207 1.254817 1.388235 1.212156 1.195734 1.186660 1.259386 1.346449 1.188988 1.273231 1.222912 1.139486 1.271454 1.370032 1.282748 1.301998 1.202827 1.258839 1.308388 1.250521 1.955131 1.529676 1.371252 1.450930 1.607406 1.241006 1.351599 1.240830 1.620999 1.289404 1.433669 1.166055 1.251959 1.497698 1.421607 1.323228 1.505567 2.035393 1.895986 1.460584 1.485683 1.206973 1.259002 1.841856 2.270112 1.974411 1.545969 1.403276 1.431364 1.605632 1.914640 1.316180 1.219683 1.346503 1.216761 1.407879 1.379753 1.515874 1.518239 1.287268 1.445166 1.217522 1.244422 1.208287 1.335620 1.240949 1.322071 1.398071 1.300252 1.198714 1.147743 1.268393 1.188888 1.210818 1.327051 1.180318 1.346821 1.299014 1.382468 1.322410 1.372822 1.574081 1.589395 1.608051 1.431018 1.491922 1.577772 1.567277 1.361554 1.384678 1.062349 1.467736 1.366602 1.498121 1.118263 1.352933 1.521946 1.595858 1.450193 1.440216 1.649402 1.572395 1.523071 1.787646 1.644137 1.688787 1.727640 1.625086 1.668443 1.593268 1.672314 1.902114 1.803301 1.662744 1.748988 1.770838 1.935473 2.014128 2.505326 1.845486 2.002831 1.745358 1.849888 1.980433 1.924950 1.757158 1.885226 1.924608 2.020787 1.970588 1.806952 2.020817 1.905114 1.965567 2.183710 2.019120 2.151913 2.221369 2.222363 1.884613 2.134663 2.160090 2.736225 1.919082 2.137578 2.519464 2.227723 1.841677 2.337682 2.184507 2.184273 2.244663 2.107921 2.212186 1.920208 1.854876 1.994721 2.376218 2.376176 2.162552 3.328649 2.999305 2.115222 2.170995 2.435387 2.178708 2.279175 2.197149 2.354283 2.504786 2.187086 2.396043 2.394416 2.413540 2.439733 2.506446 2.383525 2.548658 2.378350 2.736191 2.767067 2.827246 2.475227 2.694537 2.864570 2.803650 2.756132 2.814172 2.966153 2.913694 2.964007 2.724508 2.843932 2.862592 2.878182 2.921230 2.926097 2.891464 2.690740 2.736520 2.795578 2.907413 2.823682 2.903101 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0.75176 0.42518 0.88155 0.85631 0.85649 -0.06781 0.02361 0.02537 1.17438 0.81384 0.75444 0.39919 0.88732 0.84668 0.85346 -0.14383 0.03842 -0.01081 1.17423 0.81405 0.72223 0.74680 0.94533 0.83886 0.88319 0.17159 0.12466 0.16805 1.17423 0.81411 0.71705 0.71308 0.89292 0.86616 0.92398 0.17225 0.12377 0.22806 1.17441 0.81386 0.75153 0.45347 0.85263 0.90032 0.81957 0.01387 -0.09170 0.05334 1.17427 0.81415 0.72276 0.65637 0.88929 0.86784 0.91107 0.16993 0.11911 0.20916 1.17436 0.81403 0.74897 0.57014 0.92059 0.84872 0.85291 0.13779 0.19114 0.11500 1.17438 0.81404 0.75052 0.55785 0.91490 0.84662 0.85617 0.20817 0.16032 0.18146 1.17454 0.81407 0.78832 0.25699 0.87532 0.79865 0.80546 0.08488 0.08394 0.10415 1.17436 0.81391 0.75144 0.58169 0.88097 0.90592 0.83525 0.18244 0.00833 0.25156 1.17440 0.81413 0.75361 0.53145 0.89851 0.84809 0.86156 -0.00609 0.18338 0.18561 1.17438 0.81403 0.75055 0.54891 0.88026 0.90515 0.83171 0.18728 0.02981 0.23331 1.17425 0.81413 0.72506 0.66822 0.88462 0.92615 0.87523 0.18171 0.18940 0.08726 1.17440 0.81410 0.75207 0.54128 0.87468 0.91361 0.82205 0.15387 0.09313 0.15457 1.17440 0.81413 0.75283 0.53926 0.86509 0.92210 0.82185 0.06252 0.15206 0.15878 1.17433 0.81425 0.73364 0.64788 0.84998 0.92480 0.85646 0.10535 0.18862 0.09847 1.17425 0.81443 0.73558 0.69360 0.81875 0.90975 0.96080 0.11135 0.17543 0.21367 1.17455 0.81431 0.79685 0.36209 0.89786 0.81629 0.79753 0.11386 0.11299 0.16130 0.51251 0.26451 0.50743 0.20894 0.51384 0.24517 0.51046 0.25029 0.50563 0.17866 0.51476 0.26466 0.51363 0.27753 0.51125 0.25732 0.51272 0.26224 0.51455 0.23834 0.51701 0.24571 0.51310 0.19775 0.51633 0.25804 0.51756 0.25247 0.51123 0.22578 0.51015 0.24606 0.51660 0.25362 0.51680 0.25843 0.51031 0.21957 0.51313 0.24811 0.51019 0.24769 0.51017 0.26719 0.51024 0.24838 0.51158 0.31933 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 O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.296792 -0.290568 -0.104610 -0.052154 -0.291731 0.147367 -0.566298 0.277432 0.259399 0.386900 -0.589000 -0.625611 0.258700 -0.533948 -0.373650 -0.464418 0.213662 -0.385880 -0.244653 -0.355367 -0.526012 -0.293763 -0.263014 -0.393775 -0.607617 -0.047632 0.222978 0.283631 0.240987 0.239251 0.315707 0.220588 0.208843 0.231428 0.225039 0.247115 0.237279 0.289148 0.225625 0.229964 0.262986 0.243791 0.229784 0.224769 0.270122 0.238765 0.242121 0.222639 0.241384 0.169089 0.00000 7.48549673e-01 5.21041828e-02 -7.91409698e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9026 0.1324 -2.0116 2.7720 -115.0017 -154.7491 -162.3982 4.2964 -4.8268 -9.5460 29.0480 -10.6995 -18.3485 4.2964 -4.8268 -9.5460 136.9042 109.5907 -80.6526 -8.0754 42.4657 -71.8692 -34.4715 -0.1906 -27.2646 -14.3421 -5905.4259 -3466.6089 -1878.1538 309.2091 -245.5218 302.7355 -355.6085 -178.1281 -373.7964 -1857.3548 -1456.3418 -876.8591 -147.1536 64.6630 103.9461 0 -1111.2521127 7.208E-9 3.199E-5 21.5964639,-7.9547908,-13.6416731,3.194241,-3.5885847,-7.0972436 C01 [X(C22H24N2O2)] 0.7485497 0.0521042 -0.7914097 @ 0.000007765 0.000023931 0.000044059 0.000020042 0.000028303 -0.000001458 0.000075624 0.000068278 0.000051689 0.000005766 -0.000037589 0.000012838 0.000013162 0.000109102 -0.000112251 0.000012699 -0.000044542 0.000039502 0.000048827 -0.000095275 0.000051383 -0.000066386 -0.000023620 0.000003165 -0.000035333 -0.000002333 -0.000032314 0.000033748 0.000017818 0.000015291 -0.000023755 0.000031277 0.000010386 0.000000784 -0.000003270 0.000009302 0.000012190 -0.000010847 0.000009683 0.000016650 0.000005357 -0.000019827 -0.000013898 0.000008563 -0.000009299 -0.000008476 0.000002437 -0.000003435 -0.000134002 -0.000031201 -0.000182802 -0.000017134 0.000014171 -0.000004187 0.000004320 -0.000003383 0.000009742 0.000001893 0.000001377 0.000005196 0.000045139 0.000007915 0.000066974 -0.000004531 0.000019395 -0.000004479 0.000006425 -0.000018823 0.000017264 -0.000012876 0.000027675 0.000025372 0.000029763 0.000013925 -0.000013268 0.000048163 -0.000007706 -0.000015992 -0.000011014 -0.000020620 0.000031222 -0.000016968 -0.000015001 0.000000895 -0.000004962 -0.000002056 -0.000002448 -0.000009254 -0.000011541 0.000026037 0.000001059 -0.000004345 -0.000014748 -0.000005242 -0.000001464 0.000008610 0.000013437 0.000008896 0.000002980 0.000005393 -0.000001742 0.000004038 0.000004742 0.000005193 0.000002317 0.000002821 0.000011405 0.000004113 0.000007423 0.000001165 0.000009223 0.000048088 0.000002914 -0.000034146 -0.000005816 0.000010645 0.000008337 0.000010861 0.000001245 0.000001920 0.000003729 0.000024296 -0.000023094 0.000000864 -0.000013771 -0.000009429 -0.000003589 -0.000009601 -0.000005550 0.000001786 -0.000014579 -0.000004805 -0.000022766 -0.000028827 0.000007176 -0.000015343 -0.000009502 0.000008940 -0.000012798 -0.000010901 -0.000001039 -0.000002613 -0.000003761 -0.000002251 -0.000011027 -0.000010029 -0.000001552 -0.000045380 -0.000008952 0.000010723 324.24759999999975 AuxInfo=1/0/N:25,23,22,19,20,16,15,18,14,12,21,24,11,7,26,13,10,9,8,5,17,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,25.1,26.1/rA:50O1O1NNCC3CC3C3C3CCC3CC3C3C3C3C3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s5;s6;s6;s3s9;s10;s8;s12s13;s9;s10;s1s3;s8;s15s16;s13;s17;s18;s20s22;s4s21;s4;s2s4;s5;s7;s7;s11;s11;s12;s12;s14;s14;s15;s16;s18;s19;s20;s21;s21;s22;s23;s24;s24;s25;s25;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000209363 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C22H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.24759999999975 0 1 AuxInfo=1/0/N:25,23,22,19,20,16,15,18,14,12,21,24,11,7,26,13,10,9,8,5,17,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,25.1,26.1/rA:50O1O1NNCC3CC3C3C3CCC3CC3C3C3C3C3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s5;s6;s6;s3s9;s10;s8;s12s13;s9;s10;s1s3;s8;s15s16;s13;s17;s18;s20s22;s4s21;s4;s2s4;s5;s7;s7;s11;s11;s12;s12;s14;s14;s15;s16;s18;s19;s20;s21;s21;s22;s23;s24;s24;s25;s25;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8886.inp" -scrdir="/scratch/" chk=000209363-Freq.chk nprocshared=4 mem=3GB #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 000209363 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000338 0.000093 0.043258 0.015976 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.217171e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2332.2555793080 308 720 308 93 93 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.24759999999975 AuxInfo=1/0/N:25,23,22,19,20,16,15,18,14,12,21,24,11,7,26,13,10,9,8,5,17,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,25.1,26.1/rA:50O1O1NNCC3CC3C3C3CCC3CC3C3C3C3C3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s5;s6;s6;s3s9;s10;s8;s12s13;s9;s10;s1s3;s8;s15s16;s13;s17;s18;s20s22;s4s21;s4;s2s4;s5;s7;s7;s11;s11;s12;s12;s14;s14;s15;s16;s18;s19;s20;s21;s21;s22;s23;s24;s24;s25;s25;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.492820 0.000000 2.331316 4.256851 0.000000 4.684429 2.339892 4.500433 0.000000 3.999618 6.039558 2.512202 6.491904 0.000000 4.921998 5.362954 2.872396 6.323465 1.533791 0.000000 2.815852 5.642972 1.479001 5.921235 1.547114 2.512054 0.000000 4.143490 6.423796 3.276217 6.476971 1.549925 2.560318 2.622439 0.000000 4.795314 4.121874 2.498739 5.395773 2.571817 1.417309 2.832517 3.574501 0.000000 6.291381 6.319068 4.295866 7.450187 2.550788 1.424361 3.813625 3.229402 2.457019 0.000000 3.701725 3.386460 1.477275 4.389211 3.036936 2.583097 2.486898 3.991813 1.525293 3.877811 0.000000 6.870384 7.670773 5.199984 8.559702 2.905761 2.534098 4.383394 3.183930 3.837475 1.516477 5.116997 0.000000 5.530683 7.244913 4.597430 7.398080 2.606736 3.142103 3.958850 1.431630 4.315152 3.186524 5.072006 2.672277 0.000000 6.760765 7.828399 5.440998 8.368559 3.182590 3.190284 4.719903 2.661205 4.473312 2.544557 5.591524 1.549264 1.538385 0.000000 6.083211 4.040673 3.793201 5.797903 3.869349 2.453225 4.234117 4.769293 1.417860 2.828020 2.515943 4.343721 5.244133 5.101877 0.000000 7.311076 6.259935 5.146803 7.741334 3.851426 2.454263 4.934265 4.519459 2.828145 1.412445 4.351676 2.552069 4.373714 3.551735 2.440178 0.000000 1.277491 4.299629 1.387245 3.857357 3.631570 4.184185 2.484630 4.004879 3.771513 5.592873 2.536453 6.413782 5.366755 6.443077 4.962568 6.446079 0.000000 3.329010 6.421085 3.296232 5.963637 2.572161 3.695905 2.932474 1.422281 4.389088 4.572846 4.352429 4.601635 2.450249 3.919069 5.652471 5.797480 3.505703 0.000000 7.226548 5.234714 4.950523 6.999928 4.371703 2.838081 5.108626 5.159086 2.453808 2.454068 3.824681 3.850438 5.274665 4.733738 1.408226 1.414224 6.186899 6.258047 0.000000 6.100997 7.936254 5.576679 7.770192 3.894576 4.482065 5.072014 2.454053 5.530788 4.509987 6.161040 3.915234 1.421910 2.485231 6.413235 5.570034 6.093132 2.787534 6.436424 0.000000 2.440889 3.270481 2.495764 2.520315 4.877763 5.086343 3.872860 5.177919 4.319005 6.448632 2.941637 7.455901 6.422912 7.463007 5.201563 7.060200 1.530926 4.649713 6.528901 7.050094 0.000000 4.246629 7.207971 4.586321 6.445974 3.886379 4.893184 4.338352 2.478575 5.596616 5.576461 5.597863 5.416808 2.851260 4.380819 6.754461 6.742530 4.570995 1.410346 7.262610 2.426131 5.512232 0.000000 5.594128 7.936611 5.596276 7.356311 4.414104 5.220378 5.247920 2.864926 6.091540 5.555950 6.403678 5.142553 2.480721 3.820187 7.093938 6.649561 5.787683 2.439567 7.345233 1.407775 6.680082 1.411057 0.000000 3.344374 2.803234 3.235977 1.479430 5.170083 5.221965 4.580362 5.110261 4.496474 6.433939 3.465512 7.424042 6.129781 7.197606 5.210606 6.946626 2.543268 4.534703 6.415371 6.544264 1.557881 5.112179 6.116927 0.000000 5.391428 3.677411 5.711125 1.470381 7.713328 7.683484 7.087309 7.544665 6.828579 8.817992 5.783672 9.850900 8.448767 9.531443 7.263065 9.154050 4.832457 6.826649 8.444239 8.642056 3.480094 7.093819 8.033040 2.548021 0.000000 5.540201 1.269676 4.818564 1.378110 6.754945 6.281556 6.265943 6.942198 5.149902 7.300743 4.270046 8.564426 7.792081 8.549203 5.227362 7.349991 4.499907 6.689858 6.406832 8.308960 3.197915 7.305444 8.103955 2.453732 2.493737 0.000000 4.713765 7.065515 3.405183 7.576900 1.110500 2.146457 2.125385 2.148500 3.341711 2.710530 3.914300 2.626378 2.874883 3.142347 4.519908 4.071132 4.506281 3.232149 4.813442 4.190861 5.842109 4.452701 4.846553 6.244350 8.790728 7.823494 0.000000 2.310150 6.327988 2.098087 6.236219 2.221070 3.491914 1.100587 2.824684 3.901516 4.715119 3.406959 5.044974 4.209237 5.179523 5.312506 5.926229 2.520019 2.705804 6.179011 5.128737 4.045345 4.014626 5.076702 4.821722 7.241367 6.783268 2.579353 0.000000 3.527154 6.033862 2.105022 6.576367 2.160527 2.793830 1.109769 3.526738 3.001260 3.975078 2.698008 4.595851 4.741339 5.246318 4.267657 4.986723 3.152367 3.999705 5.113054 5.962349 4.433074 5.404246 6.258046 5.338460 7.788148 6.771368 2.328676 1.787009 0.000000 4.154895 3.763632 2.122525 4.960325 3.701504 3.236212 2.923292 4.876231 2.155550 4.437896 1.113942 5.701875 5.981466 6.387995 2.841096 4.792441 3.045765 5.266644 4.148759 7.144934 3.364072 6.569432 7.416966 4.196477 6.323935 4.700529 4.379674 3.811663 2.711981 0.000000 3.982220 2.292968 2.137902 3.436536 3.894139 3.345786 3.417869 4.571163 2.149570 4.530635 1.103655 5.829914 5.571846 6.152283 2.709949 4.812120 2.716666 4.762635 4.074356 6.510140 2.533572 5.848483 6.649366 2.753802 4.877727 3.186742 4.866780 4.220484 3.759636 1.778208 0.000000 7.963970 8.408961 6.221116 9.450105 3.989290 3.442198 5.431502 4.258995 4.611110 2.157635 5.996530 1.106002 3.570188 2.162538 4.843492 2.636941 7.468059 5.667087 4.047183 4.647300 8.457884 6.394459 5.969432 8.384831 10.763569 9.358264 3.638064 6.118154 5.545196 6.513982 6.674251 0.000000 6.681710 8.148979 5.159784 8.951531 2.739411 2.800236 4.084680 3.233107 4.160878 2.174037 5.265679 1.108001 2.984175 2.186124 4.862705 3.330959 6.361943 4.597918 4.538430 4.258211 7.557697 5.509278 5.375691 7.725359 10.227779 9.029894 2.055197 4.626562 4.154970 5.730864 6.123292 1.771769 0.000000 7.322854 7.687658 5.909580 8.306783 3.913948 3.590054 5.422276 3.327507 4.670108 2.792949 5.874652 2.158527 2.147335 1.109466 5.051486 3.415928 6.888377 4.477637 4.530956 2.729570 7.729807 4.785289 4.070323 7.267632 9.460191 8.402565 4.069773 5.966028 5.989236 6.729073 6.271686 2.440098 3.078362 0.000000 7.494249 8.922863 6.354570 9.378317 3.983174 4.186546 5.486764 3.375462 5.522560 3.481640 6.612250 2.166794 2.152018 1.109128 6.159639 4.439901 7.311051 4.508875 5.713052 2.679106 8.410887 4.783210 4.034182 8.168958 10.494331 9.616410 3.709730 5.808958 5.972297 7.373716 7.216910 2.445303 2.488097 1.769337 0.000000 6.339849 3.371799 4.129811 5.407812 4.745553 3.442492 4.848685 5.633101 2.176000 3.924634 2.687445 5.440010 6.199019 6.152490 1.096752 3.436888 5.123644 6.355853 2.176954 7.303352 5.059950 7.441058 7.872284 5.075593 6.864553 4.626276 5.458786 5.898887 4.843758 2.805458 2.544116 5.922363 5.941738 6.050735 7.224675 0.000000 8.339487 7.221496 6.215523 8.731249 4.721989 3.445463 5.911787 5.260807 3.924815 2.172268 5.448180 2.757839 4.859563 3.746090 3.435327 1.096692 7.513036 6.592571 2.181366 5.957348 8.139998 7.432339 7.160492 7.966489 10.128067 8.309738 4.788680 6.862941 5.939669 5.862531 5.887736 2.383682 3.597903 3.469615 4.450409 4.345638 0.000000 2.257672 6.102576 2.711467 5.496326 2.772230 3.957118 2.508598 2.187788 4.403177 5.069658 4.001122 5.289931 3.449286 4.835132 5.745069 6.267493 2.626501 1.094019 6.555617 3.881091 3.869595 2.149271 3.415720 4.021865 6.315873 6.301220 3.476885 2.052712 3.577564 4.813520 4.413313 6.388103 5.178744 5.424923 5.465819 6.325323 7.161038 0.000000 8.204595 5.580094 5.922919 7.530978 5.467259 3.933643 6.168397 6.216982 3.445991 3.446530 4.690351 4.731693 6.247990 5.606087 2.174881 2.182084 7.112011 7.299685 1.095582 7.343962 7.305157 8.253724 8.277387 7.125196 8.958827 6.775309 5.887157 7.247232 6.127882 4.911912 4.793022 4.738545 5.463752 5.269425 6.540294 2.508878 2.516168 7.602732 0.000000 7.196549 8.708719 6.582133 8.629121 4.772160 5.182320 6.058954 3.442490 6.268367 4.933673 7.049766 4.152825 2.169244 2.606993 6.998914 5.850695 7.153952 3.885792 6.822763 1.098275 8.065401 3.421089 2.168011 7.476442 9.490988 9.105508 4.958806 6.166397 6.890339 8.029551 7.376024 4.654555 4.599737 2.594792 2.495642 7.917190 6.047030 4.979338 7.643176 0.000000 3.275835 2.704167 2.709708 2.676250 5.160091 5.105452 4.142539 5.709878 4.095958 6.434434 2.640839 7.595896 6.928028 7.796010 4.772066 6.872602 2.196077 5.412673 6.161599 7.695305 1.103139 6.387783 7.481858 2.180528 3.793024 2.868310 6.093029 4.521195 4.475951 2.784257 2.109919 8.534379 7.719766 8.026517 8.794635 4.445342 7.960074 4.691373 6.843786 8.676466 0.000000 2.530148 4.069810 3.354661 2.868536 5.725196 6.089964 4.588914 5.960465 5.379208 7.474466 3.962451 8.416065 7.244405 8.375814 6.281402 8.137159 2.127070 5.245930 7.619595 7.778280 1.102516 5.992428 7.254121 2.194747 3.386144 3.736353 6.629815 4.542243 5.110449 4.244502 3.604431 9.444116 8.447556 8.688016 9.276464 6.103693 9.218680 4.347779 8.391662 8.819571 1.790557 0.000000 4.166448 7.481848 5.015801 6.382408 4.744006 5.794262 4.917740 3.462093 6.356692 6.587908 6.136760 6.492332 3.946909 5.476323 7.536943 7.736256 4.691876 2.172004 8.159287 3.427682 5.511389 1.095837 2.184129 5.096858 6.818614 7.401968 5.334739 4.432415 5.991611 7.078971 6.293608 7.483152 6.544522 5.856719 5.851411 8.129266 8.466758 2.460175 9.141291 4.337381 6.494817 5.803998 0.000000 6.415124 8.702416 6.602912 7.952658 5.509927 6.284304 6.310776 3.960719 7.124621 6.555085 7.415424 6.077947 3.468203 4.661633 8.074808 7.588313 6.679721 3.439333 8.288429 2.177619 7.476992 2.185901 1.095863 6.796847 8.482417 8.764820 5.918683 6.080832 7.332275 8.447282 7.585421 6.822938 6.341676 4.787817 4.731313 8.825464 8.033208 4.324513 9.176854 2.498716 8.329765 7.978734 2.532435 0.000000 3.668837 2.556273 2.934220 2.100195 4.504279 4.366803 4.200939 4.426825 3.669070 5.482107 2.932973 6.501427 5.323026 6.278535 4.324940 5.938112 2.723744 4.090803 5.441043 5.804720 2.194296 4.728552 5.564332 1.104179 3.354038 2.611782 5.609623 4.625620 4.990025 3.843695 2.215570 7.419886 6.901064 6.272870 7.287380 4.295958 6.931930 3.803387 6.158456 6.683423 2.595808 3.098675 4.932190 6.303529 0.000000 3.251795 3.843159 3.734351 2.111289 5.424674 5.709959 4.891278 5.082134 5.213185 6.896904 4.274597 7.711464 6.059095 7.284789 6.043666 7.540835 2.851121 4.241786 7.166892 6.257201 2.195968 4.559267 5.612778 1.103693 2.608299 3.337246 6.473846 4.921705 5.775458 5.071713 3.713252 8.706725 7.986410 7.377086 8.175415 6.028570 8.527149 3.735804 7.927614 7.196982 3.089670 2.475180 4.350852 6.175706 1.787135 0.000000 5.647244 4.338762 6.089808 2.133537 7.848904 7.888509 7.371182 7.460618 7.181157 8.955467 6.274492 9.875791 8.246565 9.386807 7.657885 9.340130 5.218193 6.654180 8.744164 8.261362 4.063728 6.704562 7.554544 2.872831 1.105973 3.221849 8.931722 7.464107 8.183894 6.953566 5.409942 10.784220 10.295805 9.264735 10.299792 7.369811 10.268550 6.254497 9.282316 9.057269 4.565585 4.010283 6.356206 7.881352 3.539755 2.562381 0.000000 6.397558 3.846177 6.555391 2.113930 8.590362 8.422776 7.977614 8.486883 7.458244 9.508108 6.443212 10.620054 9.350504 10.353317 7.719012 9.709378 5.756938 7.848223 8.880710 9.565377 4.321735 8.129176 9.011584 3.466030 1.103766 2.577258 9.675067 8.205048 8.613837 6.897219 5.456040 11.485866 11.046485 10.213674 11.345994 7.189694 10.660267 7.362425 9.281045 10.373724 4.412231 4.234240 7.883361 9.446878 4.155953 3.674278 1.792177 0.000000 5.055351 4.320092 5.750477 2.134842 7.897308 8.031964 7.089168 7.778202 7.211580 9.261809 6.011556 10.255446 8.801848 9.964720 7.783396 9.707167 4.678274 6.946793 9.036149 9.013624 3.338266 7.244542 8.317100 2.837143 1.106140 3.223531 8.930234 7.111126 7.752343 6.454415 5.218951 11.220740 10.523769 10.005195 10.897027 7.407943 10.721939 6.291593 9.617281 9.928263 3.738677 2.898098 6.863403 8.776485 3.846231 2.767973 1.794164 1.790431 0.000000 6.539484 2.091861 5.915039 2.085063 7.859342 7.335013 7.369283 8.027005 6.167411 8.298678 5.323645 9.586496 8.831993 9.562990 6.101584 8.244616 5.545174 7.752411 7.222244 9.295646 4.162408 8.295800 9.063314 3.427772 2.609661 1.113090 8.926399 7.876989 7.845741 5.667878 4.234743 10.341010 10.089188 9.352692 10.633240 5.393830 9.163139 7.367074 7.467276 10.054282 3.790233 4.528806 8.339225 9.664175 3.667167 4.178187 3.363882 2.205222 3.391663 0.000000 C22H24N2O2 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 0 324.24759999999975 AuxInfo=1/0/N:25,23,22,19,20,16,15,18,14,12,21,24,11,7,26,13,10,9,8,5,17,6,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,25.1,26.1/rA:50O1O1NNCC3CC3C3C3CCC3CC3C3C3C3C3C3CC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s5;s6;s6;s3s9;s10;s8;s12s13;s9;s10;s1s3;s8;s15s16;s13;s17;s18;s20s22;s4s21;s4;s2s4;s5;s7;s7;s11;s11;s12;s12;s14;s14;s15;s16;s18;s19;s20;s21;s21;s22;s23;s24;s24;s25;s25;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2761626 0.1574362 0.1254416 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= 20910 NPrTT= 106648 LenC2= 18293 LenP2D= 56943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.54D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 294 294 294 295 295 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1110.81167859766 -1110.65985453933 0.151824058331 -1111.07192378991 -0.412069250589 -1111.15257706921 -0.080653279294 -1111.24396211468 -0.091385045472 -1111.25137249132 -0.007410376643 -1111.25192824216 -0.000555750840 -1111.25207344150 -0.000145199334 -1111.25208951667 -0.000016075170 -1111.25202955704 0.000059959627 -1111.25203678072 -0.000007223677 -1111.25202884327 0.000007937451 -1111.25204046408 -0.000011620814 -1111.25204090393 -0.000000439852 -1111.25204091945 -0.000000015515 -1111.25204091954 -0.000000000090 -1111.25204091979 -0.000000000251 -1111.25204091976 0.000000000032 -1111.25204091989 -0.000000000135 -1111.25204092 19 1.105657357737e+03 -7.251321812190e+03 2.702156834225e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307450 IEndB= 307450 NGot= 402653184 MDV= 402457547 LenX= 402457547 LenY= 402362242 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652372 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 4.85D+02 7.88D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 1.75D+02 2.32D+00. 150 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 4.35D-01 4.54D-02. 150 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 2.06D-04 8.72D-04. 94 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 3.21D-08 1.58D-05. 8 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 3.40D-12 1.10D-07. 3 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 2.29D-15 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 705 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.841 16.185 275.626 -17.721 -4.321 182.858 473.201 51.335 531.312 -51.675 -25.817 334.150 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12556.700S 2017-11-12T10:45:30.000+01:00 -18.74535 -18.72496 -14.04985 -14.03020 -10.00021 -9.99360 -9.95045 -9.94788 -9.93251 -9.92785 -9.91487 -9.91158 -9.91019 -9.90820 -9.90803 -9.90719 -9.90660 -9.90006 -9.89976 -9.89934 -9.89697 -9.89611 -9.89427 -9.89186 -9.89135 -9.88542 -0.95408 -0.93845 -0.87049 -0.85659 -0.78650 -0.76752 -0.72805 -0.72294 -0.71041 -0.69344 -0.67234 -0.66198 -0.65552 -0.64075 -0.62514 -0.60840 -0.58376 -0.57382 -0.53091 -0.52704 -0.52084 -0.51754 -0.50018 -0.48151 -0.47558 -0.45849 -0.44747 -0.44127 -0.43362 -0.42518 -0.41941 -0.41425 -0.40900 -0.40261 -0.39320 -0.38911 -0.38857 -0.38143 -0.37477 -0.37356 -0.36783 -0.36138 -0.35539 -0.34826 -0.34474 -0.34446 -0.33876 -0.33764 -0.33195 -0.32591 -0.31951 -0.31559 -0.31379 -0.30682 -0.29755 -0.28752 -0.28080 -0.28009 -0.27436 -0.22218 -0.21714 -0.21394 -0.21243 -0.20862 -0.20136 -0.19747 -0.19522 -0.03989 -0.03413 -0.03264 -0.02483 -0.02229 -0.01924 0.06482 0.07370 0.07820 0.08233 0.08894 0.09232 0.09599 0.10158 0.10379 0.10500 0.11268 0.11370 0.12383 0.12461 0.13261 0.13353 0.13784 0.13898 0.14024 0.14408 0.14805 0.15082 0.15413 0.16259 0.16428 0.16703 0.17273 0.17341 0.17753 0.18051 0.18662 0.19584 0.19956 0.20302 0.20873 0.21633 0.21665 0.21909 0.22810 0.23150 0.23301 0.23632 0.24403 0.24588 0.25958 0.26415 0.26941 0.27047 0.27608 0.27805 0.29308 0.29792 0.30201 0.30528 0.30713 0.31321 0.32061 0.32703 0.33281 0.33569 0.33936 0.34508 0.35111 0.35742 0.35953 0.36128 0.36559 0.36808 0.37093 0.38266 0.38438 0.38880 0.39235 0.39473 0.39936 0.40226 0.40348 0.40671 0.41803 0.42147 0.42633 0.43010 0.43532 0.44231 0.44581 0.44629 0.44957 0.46468 0.46741 0.47474 0.48205 0.49039 0.49757 0.50460 0.51251 0.51572 0.51848 0.53242 0.53747 0.54358 0.55309 0.55884 0.57154 0.57796 0.59192 0.60124 0.60681 0.62397 0.62931 0.64133 0.64673 0.65697 0.66008 0.67822 0.69485 0.69583 0.70556 0.72043 0.73307 0.74465 0.74999 0.76545 0.77443 0.79158 0.80638 0.81969 0.82474 0.83546 0.83749 0.85483 0.85863 0.86483 0.88443 0.88927 0.90488 0.91890 0.93566 0.94100 0.95766 0.96449 0.97684 0.98178 0.98295 1.00223 1.00807 1.01975 1.03454 1.03779 1.04448 1.05092 1.06032 1.07854 1.08621 1.10717 1.12108 1.12888 1.14186 1.14792 1.15516 1.16984 1.17677 1.18816 1.21425 1.22365 1.23380 1.24640 1.26157 1.27289 1.28761 1.29486 1.31998 1.34150 1.38845 1.40479 1.44623 1.46981 1.48428 1.51240 1.55132 1.58831 1.62592 1.67741 1.76474 22.31868 22.38298 22.40641 22.44372 22.51689 22.55260 22.57450 22.58301 22.58796 22.60488 22.62160 22.63179 22.65096 22.66241 22.69137 22.70012 22.72120 22.73107 22.74432 22.75553 22.81548 22.83467 31.44934 31.53236 41.53169 41.59370 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 O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.296731 -0.290534 -0.104533 -0.052256 -0.292047 0.147270 -0.566243 0.278482 0.259421 0.386976 -0.589114 -0.626320 0.258393 -0.533579 -0.373532 -0.464460 0.213328 -0.386126 -0.244643 -0.355289 -0.525934 -0.293991 -0.263082 -0.393555 -0.607551 -0.047632 0.223078 0.283621 0.240963 0.239308 0.315733 0.220705 0.209071 0.231419 0.225028 0.247069 0.237272 0.289195 0.225597 0.229912 0.262982 0.243788 0.229843 0.224758 0.270039 0.238689 0.242105 0.222645 0.241372 0.169088 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 23 24 25 26 O O N N C C C C C C C C C C C C C C C C C C C C C C -0.296731 -0.290534 -0.104533 -0.052256 -0.068969 0.147270 -0.041659 0.278482 0.259421 0.386976 -0.034073 -0.196544 0.258393 -0.077132 -0.126463 -0.227188 0.213328 -0.096932 -0.019046 -0.125377 -0.019164 -0.064147 -0.038324 0.115173 0.098571 0.121456 0.00000 -7.27436016e-01 1.32063192e-01 -8.02168090e-01 2.74841150e+02 1.61847009e+01 2.75625565e+02 -1.77209528e+01 -4.32066362e+00 1.82857674e+02 -8.7056 -5.5760 -0.0004 -0.0003 -0.0001 3.8749 22.6780 27.2777 39.7958 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.6542 27.1932 39.7764 43.8071 77.5591 85.1269 107.3042 116.0219 140.6597 148.5793 161.5462 167.6097 196.4719 224.6155 237.6533 249.0119 263.4591 282.9589 307.6419 319.8923 327.3401 349.1723 382.4534 389.5010 395.0058 434.1016 436.2926 448.6132 470.9324 479.3759 497.7546 522.4988 538.0228 568.8186 591.6214 607.2780 617.0283 627.1090 648.3695 674.2528 700.4347 709.2417 725.0366 758.2469 761.9559 777.2014 789.8159 805.8340 811.7070 850.9959 876.0610 886.6862 888.2487 903.5368 950.9123 955.8363 959.0343 969.6853 970.8777 982.1020 989.6211 995.3303 1004.4711 1015.3060 1030.7896 1043.0893 1060.9390 1067.6761 1072.7064 1091.4396 1098.7440 1117.0598 1142.3089 1160.8731 1168.3805 1173.3483 1180.9587 1195.3976 1202.0296 1207.6405 1220.9195 1230.9652 1234.3637 1252.4743 1258.2154 1263.7277 1277.3518 1279.6280 1289.7792 1297.7256 1307.7775 1332.4663 1345.9603 1356.4575 1359.3993 1369.8759 1370.7600 1377.4140 1388.3288 1395.8704 1424.9634 1430.7857 1440.8292 1447.0108 1455.7285 1459.6846 1463.8246 1466.7926 1479.8675 1482.0661 1484.6021 1492.8834 1493.9088 1500.2842 1574.5497 1582.7984 1605.2100 1607.1085 1610.2661 1610.7863 2911.6065 2945.2441 2955.1851 2959.1265 2972.5846 2976.2402 2977.1640 3008.3816 3019.5529 3030.4787 3038.7802 3039.5369 3052.2701 3077.7573 3087.7836 3097.6568 3102.7599 3103.6556 3117.5465 3126.2766 3126.3276 3141.6287 3153.9962 3156.8325 5.3770 4.6428 4.1460 5.7895 4.5104 4.1749 5.3636 3.9567 2.9130 1.5702 2.1941 4.5131 4.2255 3.5172 3.6701 2.6669 3.1115 4.9960 3.1099 3.1872 4.2967 4.9891 3.2679 2.6976 2.4415 3.6978 3.5927 2.7567 3.1576 3.6671 3.5813 4.0055 4.1629 4.1185 4.9978 3.4409 3.8927 4.7251 5.2446 4.5337 4.1128 3.3265 3.2771 2.3306 1.5420 2.8292 1.4767 2.2196 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