Gaussian 09 GINC-KIMIK2158 CBGUSER 000005865 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 332.22169999999977 0 1 AuxInfo=1/0/N:21,17,18,15,25,11,22,13,23,12,24,19,26,8,7,16,20,9,14,6,10,4,5,2,3,1/CRV:5.3,7.3,9.3,12.3,13.3,16.3,17.3,23.1,24.1,25.1/rA:52OO1O1OO1CCCCCCCCCCC3CCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s6;s7;s6;s10s11;s9;s8;s2s9s12;s6;s15;s14s18;s3s10;s14;s14;s19;s4s20;s22;s5s23s25;s7;s8;s9;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s17;s18;s18;s21;s21;s21;s22;s1;s23;s24;s24;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27775.inp" -scrdir="/scratch/" chk=000005865.chk nprocshared=12 mem=21GB #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 000005865 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 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 0 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 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 R53 R54 R55 1 1 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 20 21 21 21 22 22 23 23 24 24 25 25 10 47 16 20 24 52 26 7 10 12 17 8 11 27 9 15 28 14 16 29 13 20 13 30 31 16 32 33 34 35 19 21 22 18 36 37 38 39 40 19 41 42 23 24 43 44 45 25 46 26 48 49 50 26 51 1.4243 0.972 1.2294 1.2301 1.412 0.9725 1.2263 1.5485 1.5497 1.5323 1.554 1.5363 1.5268 1.1024 1.5641 1.536 1.0952 1.5701 1.5484 1.1028 1.5442 1.4995 1.5421 1.0949 1.0959 1.5245 1.0954 1.0953 1.095 1.0963 1.5355 1.5454 1.5236 1.5244 1.0963 1.098 1.0944 1.0944 1.094 1.5084 1.0959 1.0969 1.3426 1.5138 1.0942 1.095 1.0978 1.3368 1.0867 1.4763 1.0849 1.0926 1.0932 1.4732 1.0839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 10 24 7 7 7 10 10 12 6 6 6 8 8 11 7 7 7 9 9 15 8 8 8 14 14 16 1 1 1 6 6 13 7 7 7 13 13 30 6 6 6 16 16 32 10 10 10 11 11 34 9 9 9 19 19 21 8 8 8 18 18 36 2 2 9 6 6 6 38 38 39 15 15 15 19 19 41 14 14 18 3 3 10 14 14 14 43 43 44 14 14 25 19 19 26 4 4 4 20 20 49 22 22 26 5 5 23 1 4 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 17 17 17 18 18 18 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 26 26 26 47 52 10 12 17 12 17 17 8 11 27 11 27 27 9 15 28 15 28 28 14 16 29 16 29 29 6 13 20 13 20 20 13 30 31 30 31 31 16 32 33 32 33 33 11 34 35 34 35 35 19 21 22 21 22 22 18 36 37 36 37 37 9 12 12 38 39 40 39 40 40 19 41 42 41 42 42 18 23 23 10 24 24 43 44 45 44 45 45 25 46 46 26 48 48 20 49 50 49 50 50 26 51 51 23 25 25 108.4217 107.4897 99.5855 107.7837 113.4211 116.2486 110.5249 109.0964 113.0607 103.4674 108.6209 118.4486 106.5569 106.2285 109.0206 111.1859 108.9601 110.9843 109.5411 107.1038 112.7632 109.0265 107.3782 116.3476 106.5958 103.964 112.6341 107.8396 104.6336 104.2485 115.5315 111.887 104.4816 111.8944 111.4115 111.1452 110.4178 107.5317 109.3805 112.6531 111.3195 106.7479 109.1108 107.4707 106.2233 113.6329 111.8124 107.4295 109.6249 107.9823 107.5719 112.717 110.2711 108.4597 110.8908 106.9488 111.6527 110.1657 109.898 108.6807 109.5421 106.7716 123.9275 119.7502 116.2638 112.5455 111.7386 112.4099 107.3105 106.9648 105.4364 110.3465 110.2219 108.7596 109.8514 111.4458 106.1297 116.4161 123.803 119.7363 121.2938 122.4201 116.286 112.6628 112.3304 111.0172 106.9434 106.9542 106.5662 125.4188 118.0456 116.5121 121.5168 121.7955 116.6776 110.676 106.4514 109.2296 110.4151 110.1203 109.8772 120.5487 121.3379 118.1105 121.1624 121.1469 117.6877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 47 47 47 52 52 52 10 10 10 12 12 12 17 17 17 7 7 7 12 12 12 17 17 17 7 7 7 10 10 10 17 17 17 7 7 7 10 10 10 12 12 12 6 6 6 11 11 11 27 27 27 6 6 6 8 8 8 27 27 27 7 7 7 15 15 15 28 28 28 7 7 7 9 9 9 28 28 28 8 8 8 16 16 16 29 29 29 8 8 14 14 29 29 1 1 1 6 6 6 20 20 20 1 1 6 6 13 13 7 7 7 30 30 30 31 31 31 6 6 32 32 33 33 9 9 21 21 22 22 9 9 9 19 19 19 22 22 22 9 9 19 19 21 21 8 8 8 36 36 36 37 37 37 15 15 41 41 42 42 14 14 18 18 3 3 3 10 10 10 14 14 46 46 19 19 48 48 22 22 51 51 1 1 1 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 10 10 10 24 24 24 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 23 23 23 23 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 6 13 20 20 49 50 8 11 27 8 11 27 8 11 27 1 13 20 1 13 20 1 13 20 16 32 33 16 32 33 16 32 33 38 39 40 38 39 40 38 39 40 9 15 28 9 15 28 9 15 28 13 30 31 13 30 31 13 30 31 14 16 29 14 16 29 14 16 29 18 36 37 18 36 37 18 36 37 19 21 22 19 21 22 19 21 22 2 12 2 12 2 12 11 34 35 11 34 35 11 34 35 3 24 3 24 3 24 10 34 35 10 34 35 10 34 35 2 9 2 9 2 9 18 23 18 23 18 23 43 44 45 43 44 45 43 44 45 25 46 25 46 25 46 19 41 42 19 41 42 19 41 42 14 23 14 23 14 23 26 48 26 48 4 49 50 4 49 50 26 51 26 51 5 25 5 25 5 23 5 23 65.9699 -179.5532 -60.2936 65.5453 -174.4422 -55.8567 175.9149 46.5443 -66.0333 -62.4031 168.2263 55.6487 58.4852 -70.8854 176.537 76.0374 -40.5995 -163.797 -39.3437 -155.9806 80.8219 -164.381 78.9821 -44.2154 56.7744 -61.7687 177.428 167.4544 48.9113 -71.8921 -66.7841 174.6728 53.8694 63.8003 -175.378 -57.059 -47.051 73.7708 -167.9103 -176.0539 -55.2322 63.0867 60.0375 -177.2879 -59.4694 -178.7282 -56.0537 61.7649 -59.2119 63.4626 -178.7188 -34.6408 -154.9939 84.588 -160.6452 79.0017 -41.4164 79.6684 -40.6847 -161.1027 177.3964 -51.7736 60.2748 54.6009 -174.569 -62.5206 -63.4579 67.3721 179.4206 -176.8079 62.3343 -55.0428 -55.2727 -176.1306 66.4923 64.2548 -56.603 -173.9801 -51.4784 68.0364 -172.5226 -178.5163 -59.0015 60.4395 66.1052 -174.38 -54.939 -130.1484 52.6458 -1.281 -178.4868 115.5645 -61.6413 -99.6082 142.4982 19.9439 20.3151 -97.5785 139.8672 145.8534 27.9598 -94.5945 93.4848 -86.4929 -30.9529 149.0694 -150.0205 30.0018 8.7351 130.6689 -112.2352 129.5876 -108.4786 8.6173 -111.1632 10.7706 127.8665 126.888 -55.7824 -110.9557 66.3739 4.8979 -177.7725 53.5881 -123.9691 -68.6045 113.8383 174.2427 -3.3145 -52.8161 68.0426 -172.7469 66.1833 -172.958 -53.7475 -174.1647 -53.306 65.9045 122.2832 -59.5446 3.2412 -178.5866 -114.8337 63.3385 54.8865 -66.6184 177.4191 176.606 55.101 -60.8614 -67.0838 171.4113 55.4488 -56.2119 121.4504 65.5126 -116.8251 -177.1548 0.5075 0.6922 179.4979 -176.7882 2.0176 -29.4193 -147.0292 91.4555 150.5581 32.9483 -88.567 -0.488 178.8767 -178.6852 0.6795 -178.2295 2.3987 2.9065 -176.4654 178.1231 -2.5049 -1.2617 178.1103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 312 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= 21736 NPrTT= 110370 LenC2= 18713 LenP2D= 59010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.58D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00229 0.00256 0.00291 0.00427 0.00499 0.00601 0.00670 0.00759 0.00937 0.01177 0.01259 0.01318 0.01437 0.01486 0.01530 0.01696 0.01787 0.02071 0.02149 0.02184 0.02387 0.02717 0.02851 0.03349 0.03428 0.03599 0.03880 0.04103 0.04169 0.04331 0.04517 0.04734 0.04886 0.04957 0.05024 0.05126 0.05186 0.05212 0.05392 0.05450 0.05501 0.05553 0.05633 0.05707 0.05813 0.06043 0.06108 0.06283 0.06570 0.06767 0.06925 0.07043 0.07102 0.07466 0.07669 0.07769 0.08188 0.08200 0.08519 0.08924 0.09045 0.09608 0.10385 0.11146 0.11428 0.11987 0.12103 0.12537 0.13944 0.14464 0.14771 0.15183 0.15767 0.15983 0.15997 0.16004 0.16016 0.16038 0.16048 0.16121 0.16262 0.16472 0.16683 0.18073 0.19021 0.19157 0.19890 0.21282 0.21599 0.22133 0.22720 0.23000 0.24259 0.24767 0.24942 0.25010 0.25349 0.26157 0.26695 0.26885 0.27252 0.27573 0.28038 0.28150 0.28684 0.29024 0.29146 0.29246 0.29512 0.29963 0.30447 0.30561 0.32560 0.33313 0.33412 0.33488 0.33651 0.33842 0.33926 0.33977 0.34055 0.34090 0.34133 0.34146 0.34158 0.34214 0.34235 0.34269 0.34321 0.34346 0.34377 0.34441 0.34459 0.34499 0.34771 0.35074 0.35345 0.35492 0.35649 0.36733 0.39203 0.45373 0.51698 0.52883 0.53427 0.58630 0.79527 0.87106 0.91419 RFO step: Lambda=-3.55827332D-07. 1 2 0.00135283 0.00000098 0.00000067 0.00000010 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 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 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 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 2.78248 1.88688 2.38170 2.40077 2.72946 1.88676 2.41191 2.95002 3.02023 2.92561 2.93055 2.91315 2.92354 2.09975 2.98116 2.92137 2.09592 2.99816 2.92169 2.10626 2.94901 2.89338 2.96145 2.08384 2.09107 2.89618 2.09303 2.08573 2.08574 2.08335 2.89876 2.96854 2.87611 2.92993 2.09106 2.09612 2.08699 2.08848 2.08645 2.86389 2.09598 2.08737 2.58613 2.88159 2.08647 2.08118 2.08603 2.57622 2.07120 2.79545 2.07395 2.10738 2.08666 2.79901 2.07166 1.86393 1.87447 1.72555 1.89659 1.97630 1.99994 1.94751 1.91262 1.97164 1.81415 1.84380 2.08098 1.87416 1.86353 1.90156 1.94643 1.90975 1.92384 1.89803 1.88359 1.97374 1.92877 1.83760 2.01718 1.85685 1.83308 1.90419 1.87291 1.87284 1.80391 1.96217 2.04310 1.81436 1.95899 1.93708 1.94472 1.93750 1.87247 1.89419 1.89443 1.96959 1.90926 1.89100 1.90479 1.86371 1.95573 1.87543 1.93839 1.95314 1.87756 1.86829 1.95023 1.91672 1.90549 1.95984 1.86456 1.95305 1.91259 1.90627 1.91186 1.90706 1.87117 2.16011 2.10343 2.01956 1.96488 1.93650 1.93993 1.89230 1.87189 1.85356 1.92724 1.89682 1.92313 1.92649 1.92192 1.86721 2.03157 2.13393 2.11705 2.07457 2.06044 2.14753 1.95303 1.92024 1.91248 1.89465 1.88457 1.89775 2.16866 2.01057 2.10300 2.15241 2.10918 2.02152 1.95466 1.93098 1.89872 1.85814 1.94697 1.87266 2.12601 2.12244 2.03467 2.12717 2.13144 2.02457 1.65372 -2.68612 -0.47654 -0.25392 1.81607 -2.41416 3.11130 0.83068 -1.12805 -1.08071 2.92186 0.96313 1.04877 -1.23184 3.09261 1.26275 -0.72595 -2.94503 -0.74990 -2.73860 1.32551 -2.93631 1.35817 -0.86091 1.00497 -1.06851 3.10105 2.91578 0.84230 -1.27132 -1.16281 3.04689 0.93327 1.01552 3.13985 -1.08496 -0.91309 1.21124 -3.01357 3.13602 -1.02284 1.03554 1.00634 3.13383 -1.06672 -3.13912 -1.01163 1.07100 -1.01951 1.10798 -3.09257 -0.61585 -2.71980 1.46821 -2.82970 1.34953 -0.74565 1.32857 -0.77539 -2.87057 3.10362 -0.88726 1.08334 0.96249 -3.02838 -1.05778 -1.09918 1.19312 -3.11946 -3.06456 1.09433 -0.95066 -0.95000 -3.07429 1.16390 1.12054 -1.00376 -3.04875 -0.92602 1.15932 -3.05803 3.10961 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-0.00003 -0.00040 0.00006 0.00020 -0.00006 -0.00005 -0.00004 -0.00013 -0.00013 0.00005 -0.00007 0.00011 0.00016 -0.00013 0.00018 0.00007 -0.00031 0.00023 -0.00002 -0.00025 0.00023 -0.00003 -0.00011 0.00015 0.00044 -0.00064 0.00016 -0.00025 0.00012 0.00004 -0.00013 0.00005 0.00012 0.00012 0.00001 -0.00024 0.00013 -0.00014 -0.00004 -0.00043 0.00035 -0.00019 0.00026 0.00007 0.00032 -0.00003 0.00019 -0.00023 -0.00012 -0.00014 -0.00023 0.00009 0.00011 0.00003 0.00002 0.00000 0.00001 -0.00011 0.00010 0.00007 -0.00001 -0.00023 0.00021 0.00020 -0.00023 -0.00021 -0.00007 0.00013 0.00013 -0.00003 0.00006 0.00005 0.00002 -0.00006 0.00002 0.00006 -0.00009 -0.00005 -0.00002 0.00001 -0.00001 0.00001 0.00005 0.00004 -0.00010 0.00005 0.00006 -0.00003 -0.00003 0.00019 -0.00006 0.00015 0.00036 -0.00031 -0.00035 0.00004 0.00000 -0.00004 0.00003 0.00002 -0.00005 0.00151 0.00178 0.00091 0.00117 0.00171 0.00134 -0.00075 -0.00089 -0.00081 -0.00014 -0.00028 -0.00020 -0.00082 -0.00096 -0.00088 0.00006 -0.00007 0.00035 -0.00012 -0.00025 0.00017 0.00006 -0.00008 0.00034 -0.00029 -0.00014 -0.00005 0.00019 0.00034 0.00044 0.00020 0.00035 0.00044 0.00183 0.00214 0.00170 0.00160 0.00190 0.00146 0.00130 0.00160 0.00116 0.00036 0.00045 0.00028 0.00066 0.00075 0.00058 0.00042 0.00052 0.00034 0.00155 0.00152 0.00155 0.00132 0.00130 0.00133 0.00152 0.00150 0.00152 -0.00065 -0.00012 -0.00054 -0.00071 -0.00017 -0.00059 -0.00072 -0.00018 -0.00060 -0.00046 -0.00041 -0.00052 -0.00051 -0.00046 -0.00057 -0.00033 -0.00027 -0.00038 0.00127 0.00118 0.00111 0.00079 0.00069 0.00063 0.00098 0.00089 0.00082 -0.00053 -0.00022 0.00000 0.00031 -0.00007 0.00024 0.00064 0.00116 0.00110 0.00095 0.00148 0.00142 0.00123 0.00175 0.00169 -0.00057 -0.00032 -0.00104 -0.00079 -0.00111 -0.00086 -0.00142 -0.00209 -0.00196 -0.00159 -0.00226 -0.00213 -0.00159 -0.00226 -0.00213 0.00069 0.00039 0.00077 0.00047 0.00053 0.00023 -0.00067 -0.00078 -0.00070 -0.00080 -0.00030 -0.00041 -0.00010 -0.00016 -0.00010 0.00013 0.00007 0.00014 -0.00023 -0.00029 -0.00022 0.00083 0.00048 0.00038 0.00003 0.00082 0.00047 0.00102 0.00103 0.00093 0.00099 0.00101 0.00090 0.00102 0.00103 0.00093 -0.00044 -0.00033 -0.00057 -0.00046 -0.00044 -0.00033 0.00032 0.00011 0.00020 0.00000 -0.00073 -0.00101 -0.00064 -0.00098 -0.00126 -0.00089 -0.00024 -0.00022 0.00014 0.00015 -0.00017 -0.00013 0.00003 0.00007 0.00012 0.00008 0.00011 0.00007 2.78240 1.88698 2.38178 2.40070 2.72977 1.88688 2.41197 2.95024 3.01948 2.92583 2.93066 2.91300 2.92371 2.09970 2.98118 2.92137 2.09593 2.99842 2.92172 2.10636 2.94896 2.89412 2.96154 2.08383 2.09109 2.89621 2.09310 2.08571 2.08581 2.08332 2.89883 2.96874 2.87620 2.92990 2.09105 2.09612 2.08698 2.08851 2.08642 2.86383 2.09604 2.08735 2.58618 2.88157 2.08648 2.08117 2.08599 2.57624 2.07115 2.79537 2.07395 2.10719 2.08670 2.79894 2.07166 1.86438 1.87454 1.72581 1.89645 1.97618 2.00042 1.94748 1.91223 1.97170 1.81435 1.84374 2.08093 1.87413 1.86340 1.90143 1.94648 1.90968 1.92395 1.89819 1.88347 1.97393 1.92884 1.83729 2.01741 1.85683 1.83283 1.90442 1.87288 1.87272 1.80406 1.96261 2.04247 1.81452 1.95875 1.93720 1.94476 1.93737 1.87251 1.89431 1.89455 1.96960 1.90902 1.89113 1.90465 1.86366 1.95530 1.87578 1.93819 1.95340 1.87763 1.86861 1.95020 1.91691 1.90526 1.95972 1.86442 1.95282 1.91268 1.90638 1.91189 1.90708 1.87117 2.16012 2.10332 2.01967 1.96495 1.93649 1.93970 1.89251 1.87209 1.85333 1.92703 1.89675 1.92326 1.92662 1.92189 1.86727 2.03162 2.13395 2.11699 2.07459 2.06051 2.14743 1.95298 1.92022 1.91249 1.89464 1.88458 1.89780 2.16870 2.01047 2.10305 2.15247 2.10915 2.02149 1.95484 1.93092 1.89886 1.85850 1.94665 1.87231 2.12605 2.12244 2.03463 2.12720 2.13146 2.02452 1.65523 -2.68435 -0.47563 -0.25275 1.81778 -2.41282 3.11054 0.82980 -1.12886 -1.08085 2.92158 0.96293 1.04795 -1.23280 3.09174 1.26281 -0.72603 -2.94468 -0.75002 -2.73886 1.32567 -2.93625 1.35809 -0.86056 1.00468 -1.06866 3.10101 2.91598 0.84264 -1.27088 -1.16261 3.04724 0.93372 1.01735 -3.14120 -1.08326 -0.91150 1.21314 -3.01211 3.13731 -1.02124 1.03670 1.00670 3.13428 -1.06644 -3.13846 -1.01088 1.07158 -1.01909 1.10849 -3.09223 -0.61430 -2.71828 1.46975 -2.82838 1.35083 -0.74432 1.33008 -0.77390 -2.86905 3.10296 -0.88738 1.08281 0.96178 -3.02856 -1.05837 -1.09990 1.19294 -3.12006 -3.06502 1.09392 -0.95118 -0.95051 -3.07475 1.16333 1.12021 -1.00403 -3.04913 -0.92475 1.16049 -3.05692 3.11039 -1.08755 0.97823 1.08375 -3.11419 -1.04842 -2.20361 0.92453 0.06638 -3.08868 2.10655 -1.04851 -1.64031 2.51733 0.45840 0.37120 -1.75435 2.46990 2.53854 0.41299 -1.64594 0.51885 -2.58298 -1.57529 1.60605 2.62327 -0.47856 0.13941 2.27573 -1.90873 2.25278 -1.89409 0.20464 -1.94452 0.19179 2.29052 2.14685 -0.98175 -2.07215 1.08243 0.00235 -3.12625 0.95479 -2.14906 -1.15914 2.02019 3.05994 -0.04391 -0.97557 1.13213 -3.06537 1.08791 -3.08758 -1.00189 -3.07240 -0.96470 1.12098 2.12093 -1.06802 0.04390 3.13814 -2.04419 1.05006 0.94742 -1.16805 3.07431 3.07211 0.95664 -1.08418 -1.16602 3.00170 0.96087 -0.98516 2.11909 1.11247 -2.06647 -3.11285 -0.00860 0.01863 -3.13645 -3.08341 0.04470 0.20720 -1.90572 2.34023 -2.97385 1.19642 -0.84081 -0.01744 3.11146 -3.10930 0.01959 -3.13382 0.01171 0.02064 -3.11701 3.13300 -0.01254 0.00350 3.14114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000021 0.007731 0.001353 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.697769e-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 R54 R55 1 1 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 20 21 21 21 22 22 23 23 24 24 25 25 10 47 16 20 24 52 26 7 10 12 17 8 11 27 9 15 28 14 16 29 13 20 13 30 31 16 32 33 34 35 19 21 22 18 36 37 38 39 40 19 41 42 23 24 43 44 45 25 46 26 48 49 50 26 51 1.4724 0.9985 1.2603 1.2704 1.4444 0.9984 1.2763 1.5611 1.5982 1.5482 1.5508 1.5416 1.5471 1.1111 1.5776 1.5459 1.1091 1.5866 1.5461 1.1146 1.5606 1.5311 1.5671 1.1027 1.1065 1.5326 1.1076 1.1037 1.1037 1.1025 1.534 1.5709 1.522 1.5505 1.1065 1.1092 1.1044 1.1052 1.1041 1.5155 1.1091 1.1046 1.3685 1.5249 1.1041 1.1013 1.1039 1.3633 1.096 1.4793 1.0975 1.1152 1.1042 1.4812 1.0963 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 10 24 7 7 7 10 10 12 6 6 6 8 8 11 7 7 7 9 9 15 8 8 8 14 14 16 1 1 1 6 6 13 7 7 7 13 13 30 6 6 6 16 16 32 10 10 10 11 11 34 9 9 9 19 19 21 8 8 8 18 18 36 2 2 9 6 6 6 38 38 39 15 15 15 19 19 41 14 14 18 3 3 10 14 14 14 43 43 44 14 14 25 19 19 26 4 4 4 20 20 49 22 22 26 5 5 23 1 4 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 17 17 17 18 18 18 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 26 26 26 47 52 10 12 17 12 17 17 8 11 27 11 27 27 9 15 28 15 28 28 14 16 29 16 29 29 6 13 20 13 20 20 13 30 31 30 31 31 16 32 33 32 33 33 11 34 35 34 35 35 19 21 22 21 22 22 18 36 37 36 37 37 9 12 12 38 39 40 39 40 40 19 41 42 41 42 42 18 23 23 10 24 24 43 44 45 44 45 45 25 46 46 26 48 48 20 49 50 49 50 50 26 51 51 23 25 25 106.7953 107.3995 98.8669 108.6663 113.2336 114.5882 111.5844 109.5853 112.9668 103.9429 105.6422 119.2314 107.3817 106.7722 108.9513 111.5222 109.4209 110.2279 108.7491 107.922 113.0872 110.5102 105.287 115.5761 106.3895 105.0279 109.102 107.3096 107.3056 103.3562 112.424 117.0612 103.9552 112.2421 110.9862 111.4241 111.0107 107.2845 108.5289 108.5427 112.8492 109.3923 108.3464 109.1367 106.7825 112.0552 107.454 111.0614 111.9068 107.5762 107.0449 111.74 109.82 109.1766 112.2906 106.8312 111.9015 109.5834 109.2214 109.5415 109.2665 107.2103 123.7649 120.5179 115.7125 112.5796 110.9532 111.1501 108.4208 107.2513 106.2012 110.4226 108.6798 110.1871 110.38 110.118 106.9833 116.4001 122.2652 121.2983 118.8639 118.0547 123.0442 111.9002 110.0214 109.577 108.5557 107.9777 108.733 124.2551 115.1972 120.4928 123.3243 120.847 115.8247 111.9937 110.6371 108.7885 106.4634 111.5529 107.2955 121.8114 121.6069 116.578 121.8781 122.1224 115.9991 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 47 47 47 52 52 52 10 10 10 12 12 12 17 17 17 7 7 7 12 12 12 17 17 17 7 7 7 10 10 10 17 17 17 7 7 7 10 10 10 12 12 12 6 6 6 11 11 11 27 27 27 6 6 6 8 8 8 27 27 27 7 7 7 15 15 15 28 28 28 7 7 7 9 9 9 28 28 28 8 8 8 16 16 16 29 29 29 8 8 14 14 29 29 1 1 1 6 6 6 20 20 20 1 1 6 6 13 13 7 7 7 30 30 30 31 31 31 6 6 32 32 33 33 9 9 21 21 22 22 9 9 9 19 19 19 22 22 22 9 9 19 19 21 21 8 8 8 36 36 36 37 37 37 15 15 41 41 42 42 14 14 18 18 3 3 3 10 10 10 14 14 46 46 19 19 48 48 22 22 51 1 1 1 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 10 10 10 24 24 24 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 23 23 23 23 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 6 13 20 20 49 50 8 11 27 8 11 27 8 11 27 1 13 20 1 13 20 1 13 20 16 32 33 16 32 33 16 32 33 38 39 40 38 39 40 38 39 40 9 15 28 9 15 28 9 15 28 13 30 31 13 30 31 13 30 31 14 16 29 14 16 29 14 16 29 18 36 37 18 36 37 18 36 37 19 21 22 19 21 22 19 21 22 2 12 2 12 2 12 11 34 35 11 34 35 11 34 35 3 24 3 24 3 24 10 34 35 10 34 35 10 34 35 2 9 2 9 2 9 18 23 18 23 18 23 43 44 45 43 44 45 43 44 45 25 46 25 46 25 46 19 41 42 19 41 42 19 41 42 14 23 14 23 14 23 26 48 26 48 4 49 50 4 49 50 26 51 26 51 5 25 5 25 5 23 5 94.7509 -153.9034 -27.3039 -14.5484 104.0532 -138.3212 178.2643 47.5947 -64.6324 -61.9201 167.4102 55.1831 60.0904 -70.5793 177.1936 72.3503 -41.5941 -168.7377 -42.9659 -156.9104 75.946 -168.2383 77.8173 -49.3263 57.5805 -61.2214 177.6773 167.0622 48.2603 -72.841 -66.6242 174.574 53.4726 58.1849 -180.1 -62.1636 -52.3162 69.3989 -172.6647 179.6804 -58.6045 59.332 57.6592 179.5555 -61.1185 -179.8583 -57.962 61.364 -58.4137 63.4825 -177.1914 -35.2854 -155.8332 84.122 -162.1298 77.3223 -42.7225 76.1212 -44.4266 -164.4714 177.8242 -50.8362 62.0711 55.1467 -173.5137 -60.6064 -62.9786 68.361 -178.7317 -175.5864 62.7005 -54.4689 -54.4307 -176.1439 66.6867 64.202 -57.5112 -174.6806 -53.0571 66.4239 -175.2121 178.1673 -62.3517 56.0124 62.038 -178.481 -60.1169 -126.2271 52.9839 3.8032 -176.9858 120.7002 -60.0888 -94.0192 144.1658 26.2012 21.2136 -100.6014 141.434 145.3771 23.5621 -94.4025 29.7607 -147.9759 -90.1982 92.0652 150.3665 -27.3701 8.069 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.22169999999977 AuxInfo=1/0/N:21,17,18,15,25,11,22,13,23,12,24,19,26,8,7,16,20,9,14,6,10,4,5,2,3,1/CRV:5.3,7.3,9.3,12.3,13.3,16.3,17.3,23.1,24.1,25.1/rA:52OO1O1OO1CCCCCCCCCCC3CCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s6;s7;s6;s10s11;s9;s8;s2s9s12;s6;s15;s14s18;s3s10;s14;s14;s19;s4s20;s22;s5s23s25;s7;s8;s9;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s17;s18;s18;s21;s21;s21;s22;s1;s23;s24;s24;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5443745 0.1055351 0.0986350 -10.00329 -10.00302 -9.97970 -9.96900 -9.96346 -9.94472 -9.93672 -9.93435 -9.92891 -9.92512 -9.91537 -9.91529 -9.91373 -9.91303 -9.90945 -9.90911 -9.90783 -9.90115 -9.90053 -9.89986 -9.89486 -1.01079 -0.98567 -0.98261 -0.95986 -0.95296 -0.81975 -0.80122 -0.75443 -0.73973 -0.72233 -0.70915 -0.69198 -0.67704 -0.65903 -0.64911 -0.63177 -0.61167 -0.58300 -0.56242 -0.56085 -0.55246 -0.53183 -0.52026 -0.50900 -0.49259 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 4.6939 -3.8949 3.3295 6.9490 -205.3488 -154.0930 -154.6945 -5.2447 -1.1223 -6.4969 -33.9700 17.2858 16.6843 -5.2447 -1.1223 -6.4969 194.7670 -18.0631 -5.4908 -24.4199 -17.9196 170.9896 13.0438 12.7440 -20.9295 3.5666 -14358.2926 -1856.9934 -956.6502 -78.9040 15.2926 4.2424 -21.5680 -20.4739 -16.8399 -2053.9884 -2206.3990 -452.8995 19.5198 17.0705 20.0799 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22169999999977 AuxInfo=1/0/N:21,17,18,15,25,11,22,13,23,12,24,19,26,8,7,16,20,9,14,6,10,4,5,2,3,1/CRV:5.3,7.3,9.3,12.3,13.3,16.3,17.3,23.1,24.1,25.1/rA:52OO1O1OO1CCCCCCCCCCC3CCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s6;s7;s6;s10s11;s9;s8;s2s9s12;s6;s15;s14s18;s3s10;s14;s14;s19;s4s20;s22;s5s23s25;s7;s8;s9;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s17;s18;s18;s21;s21;s21;s22;s1;s23;s24;s24;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4958878 0.1070406 0.1004527 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= 295 296 298 299 299 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 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= 21736 NPrTT= 110370 LenC2= 18739 LenP2D= 59000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.63D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 296 297 297 299 299 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1189.80086617691 -1189.22277362425 0.578092552651 -1187.49443908713 1.728334537127 -1190.17707266898 -2.682633581856 -1190.31883988044 -0.141767211452 -1190.34487224423 -0.026032363796 -1190.35650069956 -0.011628455333 -1190.35747859683 -0.000977897264 -1190.35755339919 -0.000074802360 -1190.35756783086 -0.000014431671 -1190.35816273094 -0.000594900080 -1190.35811908312 0.000043647814 -1190.35816882726 -0.000049744140 -1190.35817044820 -0.000001620940 -1190.35817061622 -0.000000168011 -1190.35817073274 -0.000000116524 -1190.35817073616 -0.000000003416 -1190.35817073688 -0.000000000724 -1190.35817073703 -0.000000000154 -1190.35817073697 0.000000000065 -1190.35817074 20 1.186167377194e+03 -7.779837397163e+03 2.901949264074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1207759500. IVT= 316302 IEndB= 316302 NGot= 2818572288 MDV= 1626144781 LenX= 1626144781 LenY= 1626046996 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= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.84672734e+00 -1.53236045e+00 1.30992600e+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 8 8 8 8 8 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 1 1 -0.002187757 -0.016102345 -0.030347421 -0.015405243 0.035256827 0.020681584 0.007211886 0.044897184 0.008877365 0.025249183 0.006535238 -0.013497195 -0.063411232 -0.006868195 -0.034493167 -0.004973839 0.000797439 0.000767406 -0.007907551 -0.001526425 0.007139787 0.001967960 -0.005013478 -0.008500637 0.005843469 0.001738738 0.007121462 0.002107951 -0.010710252 0.027097681 -0.005417156 -0.008380355 0.000295434 0.002343801 0.004182201 0.003561120 -0.006684242 -0.010890935 0.000255406 -0.009069264 0.003156974 -0.006622470 0.005169402 0.001025281 0.001889678 0.004410726 -0.024115983 -0.016673848 -0.001182443 -0.000242603 -0.001698224 -0.004912958 0.000525101 -0.000096289 0.019570561 -0.005825790 0.009797004 -0.000304729 -0.030706455 0.003781880 -0.000493279 0.003575707 0.010742038 0.020981622 0.005899829 0.008907502 -0.009811120 0.012584561 -0.007839972 -0.001421608 -0.001003710 -0.008537105 -0.009884878 -0.010405470 -0.003959533 0.039884394 0.002489133 0.021039326 0.001193451 0.004003541 -0.006377513 0.000297526 0.002207497 0.008415247 -0.000076429 -0.003821981 -0.006702822 -0.002239824 -0.005237311 -0.001138286 -0.002118792 -0.001524542 0.006506660 0.000142152 -0.004945821 -0.009388317 0.000395525 0.005472348 0.002492389 0.007622170 0.002834319 0.001146178 0.004354292 0.002446097 -0.004869172 0.005096772 -0.004520661 0.002298465 -0.000513318 -0.000258284 -0.007197410 0.003265913 -0.006337269 0.002254563 0.003538070 0.004326314 -0.002960359 -0.007211003 -0.000892904 0.001540116 0.002894748 0.000225962 0.008712317 -0.006104430 -0.002235703 -0.001653928 0.004062843 -0.005745981 0.002450055 0.003318321 0.004802482 -0.002897840 -0.005108266 -0.001523574 -0.000828904 0.009213599 0.003762761 0.005434463 -0.000802530 0.017444030 -0.008260576 -0.004413267 -0.006072974 -0.000937196 -0.001470692 -0.005419866 -0.002467396 -0.005144134 -0.010738625 0.010577749 -0.005717642 0.004690641 -0.003883943 0.003851289 0.016187286 0.008046647 0.063411232 0.011613166 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1190.39168401324 -1190.39171128790 -0.000027274660 -1190.39171023519 0.000001052716 -1190.39171167810 -0.000001442916 -1190.39171172574 -0.000000047635 -1190.39171175834 -0.000000032599 -1190.39171176106 -0.000000002724 -1190.39171176140 -0.000000000342 -1190.39171176139 0.000000000015 -1190.39171176 9 1.184565785175e+03 -7.738810288687e+03 2.882141030919e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1207759500. IVT= 316302 IEndB= 316302 NGot= 2818572288 MDV= 1626144781 LenX= 1626144781 LenY= 1626046996 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= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V -18.808624 -18.782127 -18.776510 -18.776436 -18.736117 -10.027768 -10.010289 -9.996378 -9.980971 -9.974352 -9.952475 -9.948390 -9.941676 -9.936391 -9.935550 -9.926356 -9.924996 -9.920705 -9.920091 -9.919759 -9.919190 -9.918359 -9.915003 -9.909210 -9.908849 -9.901101 -1.009873 -0.973156 -0.954821 -0.942701 -0.925939 -0.818257 -0.798978 -0.752396 -0.737411 -0.721026 -0.709852 -0.691025 -0.676896 -0.663469 -0.648998 -0.634683 -0.614123 -0.584959 -0.567975 -0.561754 -0.552942 -0.522534 -0.517574 -0.507577 -0.496985 -0.493642 -0.470244 -0.457372 -0.452152 -0.449824 -0.444872 -0.434561 -0.428275 -0.422143 -0.416093 -0.410382 -0.405930 -0.402840 -0.391595 -0.388346 -0.379781 -0.377557 -0.373591 -0.369240 -0.366384 -0.357443 -0.356445 -0.352135 -0.347061 -0.345292 -0.338557 -0.335171 -0.332824 -0.327633 -0.323794 -0.319724 -0.317801 -0.310302 -0.303822 -0.302297 -0.291990 -0.288676 -0.283198 -0.265147 -0.243393 -0.242345 -0.237643 -0.232510 -0.215507 -0.187048 -0.112342 -0.095730 -0.087737 -0.042133 0.018381 0.036113 0.045461 0.054547 0.057970 0.062862 0.065739 0.073173 0.079053 0.084390 0.089290 0.094431 0.097737 0.101931 0.104190 0.109210 0.114595 0.116638 0.119513 0.121222 0.125405 0.134647 0.138242 0.143326 0.145052 0.147820 0.150361 0.152242 0.159828 0.161755 0.164655 0.168626 0.173922 0.176911 0.186142 0.188442 0.192011 0.194335 0.195921 0.201093 0.204702 0.207571 0.214206 0.216671 0.221829 0.230298 0.234826 0.242082 0.246831 0.252299 0.259595 0.262763 0.269920 0.277400 0.280597 0.284724 0.289838 0.293488 0.302737 0.311461 0.312920 0.325809 0.331777 0.334586 0.337077 0.347233 0.352397 0.360470 0.362175 0.366103 0.370135 0.374308 0.380352 0.385082 0.387542 0.391092 0.396018 0.411892 0.420121 0.422608 0.425305 0.432475 0.439969 0.445094 0.456039 0.461183 0.462622 0.464238 0.472083 0.480732 0.483923 0.490461 0.499957 0.502391 0.508448 0.512916 0.520729 0.526138 0.541124 0.546812 0.547733 0.556278 0.570000 0.580977 0.586961 0.592452 0.598335 0.615002 0.617159 0.624749 0.641071 0.647498 0.658009 0.664084 0.692379 0.697412 0.727686 0.734226 0.744784 0.755053 0.777509 0.786597 0.794698 0.806103 0.815171 0.817869 0.830269 0.839615 0.847872 0.864049 0.876218 0.881575 0.890325 0.900527 0.911872 0.918074 0.926053 0.939673 0.942747 0.954713 0.965471 0.971508 0.977440 0.980042 0.993133 1.008261 1.013716 1.026913 1.037816 1.045838 1.052756 1.061667 1.072297 1.084264 1.092684 1.115050 1.128126 1.140114 1.147118 1.152730 1.170308 1.185987 1.188175 1.207288 1.217968 1.234463 1.238681 1.247274 1.257409 1.271457 1.283518 1.301382 1.335102 1.340106 1.367342 1.410156 1.439721 1.478638 1.510249 1.574701 1.624912 1.643416 1.687468 1.713275 1.735823 1.789136 22.332415 22.409249 22.487173 22.534277 22.538177 22.546292 22.571908 22.583979 22.594075 22.615018 22.624560 22.637542 22.657394 22.659934 22.668455 22.687406 22.699877 22.714425 22.740187 22.758696 22.768756 41.478276 41.502881 41.545736 41.556633 41.574621 29.117128 29.117129 29.118464 29.116185 29.117524 15.953514 15.955519 15.958379 15.956701 15.956246 15.958159 15.957788 15.956192 15.954682 15.957027 15.956425 15.955816 15.953825 15.953859 15.957136 15.956903 15.955866 15.955303 15.953644 15.952844 15.955836 2.491639 2.630898 2.492959 2.689153 2.607709 1.375582 1.415001 1.473238 1.440496 1.462081 1.613754 1.606002 1.512249 1.568503 1.539419 1.544643 1.496530 1.443009 1.559064 1.488011 1.410184 1.353661 1.675690 1.437020 1.489390 1.386696 1.238774 1.370619 1.207713 1.396539 1.344416 1.156148 1.209393 1.223833 1.248270 1.277301 1.751152 1.479419 1.293159 1.368983 1.269227 1.284324 1.465677 1.189591 1.505304 1.564256 1.531498 1.463919 1.331330 1.497647 1.359081 1.772799 1.408227 1.702193 1.341613 1.805823 1.522108 1.369047 1.858684 1.515072 1.803292 1.537155 1.550468 2.250820 1.854716 1.573684 2.230851 1.670665 2.265650 2.361781 2.079841 1.855533 2.045994 1.407537 1.698525 1.463011 1.301216 1.699277 1.262555 1.127584 1.319454 1.269958 1.268984 1.355155 1.398191 1.418796 1.385078 1.357883 1.274024 1.240280 1.372671 1.352921 1.200468 1.341450 1.437123 1.422492 1.302870 1.254210 1.335079 1.381848 1.427824 1.368126 1.426552 1.575859 1.418042 1.601737 1.544591 1.658314 1.505458 1.258925 1.470965 1.865193 1.607587 1.603312 1.507189 1.461548 1.641663 1.680871 1.312601 1.494565 1.775153 1.785399 1.527423 1.814460 1.708751 1.715912 1.622028 1.586040 1.571022 1.565670 1.719498 1.443800 1.927623 1.543039 1.699288 1.988932 1.936519 2.177428 1.833731 2.236892 2.026141 2.064501 1.827463 2.090828 1.897684 2.247319 1.812910 2.182726 2.111897 2.338132 2.540604 2.088452 2.137208 2.040723 2.108821 1.982683 2.285605 2.211912 2.260450 2.212670 2.309269 1.997165 2.271803 2.222902 2.013227 2.345529 1.994285 2.015355 2.634031 1.993194 2.050139 1.893332 2.568771 2.167530 2.282865 1.925558 2.150115 2.362619 2.207102 2.343460 2.209758 2.254740 2.173607 2.208117 2.157189 1.988546 2.239474 2.307986 2.237075 1.925553 2.568362 2.334453 2.102204 2.365171 2.590871 2.534821 2.384333 2.546057 2.820148 2.384353 2.688617 2.731504 2.640238 2.683204 2.781827 2.640179 2.688254 2.751385 2.836570 2.849715 2.878819 2.829266 2.805624 2.799916 2.987836 2.881190 2.984685 2.855651 2.887014 2.913704 2.902928 2.869660 2.929682 2.989729 2.873421 2.831231 2.974286 2.865577 2.809478 2.876529 2.770359 2.896868 2.690041 2.737084 2.820475 2.726392 2.923121 2.842531 2.776812 2.855062 2.920971 2.848469 2.846033 2.810633 2.784532 2.866075 3.056467 3.012323 2.855753 2.954902 3.175731 3.141375 3.135335 3.468179 3.389742 4.823282 5.032538 5.119940 5.151496 5.155440 57.416557 57.416397 57.417327 57.411126 57.404286 57.392576 57.398740 57.407676 57.394167 57.397998 57.399866 57.402648 57.388329 57.385702 57.397239 57.392533 57.397698 57.400955 57.397061 57.406907 57.393476 105.850253 105.842403 105.842230 105.843880 105.842295 1.184565785175D+03 PT42589.400S 2017-04-14T01:31:16.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13229 0.85939 0.94437 0.92016 1.33940 1.09726 1.02648 0.52004 0.29179 0.28481 1.13247 0.85917 0.97363 0.85875 1.29967 1.10730 0.98640 0.39323 0.23961 0.31830 1.13248 0.85916 0.97366 0.86229 1.34685 1.08201 0.96101 0.43442 0.20544 0.33254 1.13229 0.85951 0.94586 0.89349 1.16264 1.12832 1.17694 0.40209 0.31765 0.38911 1.13246 0.85921 0.97338 0.84274 1.05260 1.34747 0.99620 0.23917 0.45591 0.32159 1.17434 0.81380 0.71791 0.54200 0.85520 0.86861 0.86397 -0.01625 -0.05242 -0.10024 1.17428 0.81387 0.71524 0.61701 0.87265 0.85495 0.91259 0.03353 0.02295 0.09639 1.17428 0.81389 0.71818 0.61526 0.87217 0.84996 0.91071 0.05916 0.02699 0.10086 1.17432 0.81384 0.71798 0.65524 0.84852 0.87116 0.90795 -0.00163 0.10252 0.19269 1.17435 0.81364 0.73531 0.54967 0.91137 0.91956 0.72921 0.02602 0.05838 -0.05032 1.17422 0.81412 0.72012 0.63249 0.85360 0.90850 0.92440 0.07579 0.18751 0.30166 1.17420 0.81396 0.72009 0.70147 0.87487 0.92593 0.91106 0.15256 0.20048 0.23658 1.17422 0.81409 0.71979 0.64480 0.89510 0.85635 0.93775 0.14378 0.09389 0.24866 1.17429 0.81376 0.71827 0.63722 0.86095 0.87118 0.87292 0.05518 -0.10587 -0.00664 1.17424 0.81411 0.72268 0.63998 0.87121 0.89332 0.91854 0.06359 0.16750 0.22707 1.17465 0.81363 0.79152 0.37811 0.90024 0.85563 0.69373 0.05308 0.07199 0.12924 1.17417 0.81421 0.71834 0.75275 0.93419 0.93894 0.86352 0.24151 0.25637 0.15350 1.17419 0.81410 0.71926 0.69829 0.89072 0.89615 0.92060 0.16615 0.15321 0.23444 1.17446 0.81377 0.75757 0.36449 0.88989 0.88917 0.77715 -0.09819 -0.24730 0.08476 1.17458 0.81359 0.79714 0.31185 0.96043 0.86323 0.65947 0.12032 0.06684 0.16527 1.17419 0.81421 0.72122 0.73048 0.93863 0.94619 0.84345 0.24759 0.25425 0.13421 1.17444 0.81385 0.75913 0.49639 0.89078 0.92996 0.77037 0.04597 0.14920 0.13659 1.17435 0.81387 0.74912 0.61001 0.89749 0.92496 0.81756 0.20538 0.25763 0.23233 1.17426 0.81409 0.74483 0.61260 0.80288 0.88042 0.97006 0.08664 0.09067 0.23568 1.17438 0.81393 0.75406 0.56451 0.89798 0.91765 0.81610 0.13978 0.14006 0.20886 1.17452 0.81386 0.79300 0.33690 0.83722 0.93550 0.74944 0.07756 -0.01962 0.13352 0.51845 0.21609 0.52336 0.22449 0.51183 0.21841 0.52043 0.24368 0.52114 0.22970 0.51385 0.25350 0.51031 0.18928 0.51925 0.25050 0.51347 0.23385 0.52058 0.24162 0.51792 0.25209 0.51744 0.25519 0.51068 0.21542 0.51717 0.24276 0.51679 0.25254 0.51770 0.23922 0.51753 0.26388 0.50997 0.21468 0.51215 0.24404 0.51672 0.20304 0.49357 0.14729 0.51636 0.20874 0.51598 0.21189 0.51682 0.26626 0.51566 0.22178 0.49369 0.15106 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 O O O 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 H H -0.415994 -0.168533 -0.189872 -0.407892 -0.220722 0.333077 -0.113443 -0.141450 -0.282589 0.132825 -0.592422 -0.711200 -0.528440 0.108733 -0.492236 0.138183 -0.847499 -0.667091 0.594249 0.067283 -0.804423 -0.166682 -0.682710 -0.412148 -0.427302 0.168099 0.265462 0.252155 0.269762 0.235892 0.249165 0.232649 0.300418 0.230250 0.252683 0.237805 0.229990 0.227365 0.273903 0.240061 0.230671 0.243078 0.218589 0.275348 0.243809 0.280244 0.359142 0.274900 0.272137 0.216918 0.262559 0.355246 0.00000 -10.02777 -10.01029 -9.99638 -9.98097 -9.97435 -9.95248 -9.94839 -9.94168 -9.93639 -9.93555 -9.92636 -9.92500 -9.92071 -9.92009 -9.91976 -9.91919 -9.91836 -9.91500 -9.90921 -9.90885 -9.90110 -1.00987 -0.97316 -0.95482 -0.94270 -0.92594 -0.81826 -0.79898 -0.75240 -0.73741 -0.72103 -0.70985 -0.69102 -0.67690 -0.66347 -0.64900 -0.63468 -0.61412 -0.58496 -0.56798 -0.56175 -0.55294 -0.52253 -0.51757 -0.50758 -0.49699 -0.49364 -0.47024 -0.45737 -0.45215 -0.44982 -0.44487 -0.43456 -0.42828 -0.42214 -0.41609 -0.41038 -0.40593 -0.40284 -0.39160 -0.38835 -0.37978 -0.37756 -0.37359 -0.36924 -0.36638 -0.35744 -0.35644 -0.35214 -0.34706 -0.34529 -0.33856 -0.33517 -0.33282 -0.32763 -0.32379 -0.31972 -0.31780 -0.31030 -0.30382 -0.30230 -0.29199 -0.28868 -0.28320 -0.26515 -0.24339 -0.24235 -0.23764 -0.23251 -0.21551 -0.18705 -0.11234 -0.09573 -0.08774 -0.04213 0.01838 0.03611 0.04546 0.05455 0.05797 0.06286 0.06574 0.07317 0.07905 0.08439 0.08929 0.09443 0.09774 0.10193 0.10419 0.10921 0.11459 0.11664 0.11951 0.12122 0.12541 0.13465 0.13824 0.14333 0.14505 0.14782 0.15036 0.15224 0.15983 0.16175 0.16466 0.16863 0.17392 0.17691 0.18614 0.18844 0.19201 0.19433 0.19592 0.20109 0.20470 0.20757 0.21421 0.21667 0.22183 0.23030 0.23483 0.24208 0.24683 0.25230 0.25960 0.26276 0.26992 0.27740 0.28060 0.28472 0.28984 0.29349 0.30274 0.31146 0.31292 0.32581 0.33178 0.33459 0.33708 0.34723 0.35240 0.36047 0.36217 0.36610 0.37014 0.37431 0.38035 0.38508 0.38754 0.39109 0.39602 0.41189 0.42012 0.42261 0.42531 0.43247 0.43997 0.44509 0.45604 0.46118 0.46262 0.46424 0.47208 0.48073 0.48392 0.49046 0.49996 0.50239 0.50845 0.51292 0.52073 0.52614 0.54112 0.54681 0.54773 0.55628 0.57000 0.58098 0.58696 0.59245 0.59834 0.61500 0.61716 0.62475 0.64107 0.64750 0.65801 0.66408 0.69238 0.69741 0.72769 0.73423 0.74478 0.75505 0.77751 0.78660 0.79470 0.80610 0.81517 0.81787 0.83027 0.83962 0.84787 0.86405 0.87622 0.88158 0.89033 0.90053 0.91187 0.91807 0.92605 0.93967 0.94275 0.95471 0.96547 0.97151 0.97744 0.98004 0.99313 1.00826 1.01372 1.02691 1.03782 1.04584 1.05276 1.06167 1.07230 1.08426 1.09268 1.11505 1.12813 1.14011 1.14712 1.15273 1.17031 1.18599 1.18817 1.20729 1.21797 1.23446 1.23868 1.24727 1.25741 1.27146 1.28352 1.30138 1.33510 1.34011 1.36734 1.41016 1.43972 1.47864 1.51025 1.57470 1.62491 1.64342 1.68747 1.71327 1.73582 1.78914 22.33241 22.40925 22.48717 22.53428 22.53818 22.54629 22.57191 22.58398 22.59408 22.61502 22.62456 22.63754 22.65739 22.65993 22.66846 22.68741 22.69988 22.71442 22.74019 22.75870 22.76876 41.47828 41.50288 41.54574 41.55663 41.57462 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 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26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13235 0.85939 0.94351 0.93191 1.30265 1.14453 0.98986 0.50508 0.35984 0.28771 1.13253 0.85913 0.97510 0.87269 1.28570 1.08859 0.99620 0.40583 0.25503 0.32442 1.13255 0.85914 0.97260 0.89084 1.20916 1.04854 1.10443 0.42341 0.26955 0.34366 1.13234 0.85948 0.94768 0.90153 1.20605 1.05753 1.17859 0.45018 0.29154 0.40984 1.13256 0.85913 0.97706 0.86687 1.02632 1.34492 0.98442 0.25804 0.46710 0.33385 1.17444 0.81380 0.72029 0.56535 0.82648 0.86566 0.85677 0.00225 -0.02539 -0.10726 1.17431 0.81388 0.71534 0.62839 0.86397 0.84284 0.91659 0.02908 0.02033 0.10290 1.17432 0.81390 0.71709 0.63386 0.86672 0.84261 0.90525 0.05658 0.02894 0.10825 1.17435 0.81386 0.71740 0.66308 0.84420 0.86396 0.90391 0.00274 0.09234 0.18750 1.17449 0.81373 0.73381 0.58005 0.87473 0.90148 0.72957 -0.00644 0.05094 -0.02151 1.17428 0.81417 0.72038 0.64501 0.84251 0.90197 0.91725 0.08631 0.18788 0.27046 1.17424 0.81399 0.71934 0.71311 0.86392 0.91221 0.91664 0.14247 0.17260 0.23399 1.17428 0.81413 0.72044 0.66303 0.88734 0.83986 0.93627 0.16373 0.09447 0.21593 1.17433 0.81378 0.71709 0.64519 0.85458 0.87322 0.86333 0.06662 -0.09135 0.00746 1.17429 0.81413 0.72165 0.65613 0.85905 0.88739 0.91276 0.06574 0.16491 0.21720 1.17470 0.81365 0.79112 0.39845 0.88530 0.84042 0.70001 0.05393 0.07540 0.11993 1.17420 0.81423 0.71733 0.75634 0.92880 0.92405 0.86961 0.26462 0.23218 0.15127 1.17423 0.81412 0.71812 0.70872 0.88367 0.88896 0.91303 0.17414 0.14698 0.22851 1.17449 0.81379 0.75730 0.38850 0.88413 0.88756 0.76700 -0.10761 -0.22419 0.09004 1.17466 0.81358 0.79235 0.40017 0.84802 0.79292 0.79968 0.13260 0.10959 0.09278 1.17424 0.81423 0.72114 0.73665 0.93664 0.94013 0.82945 0.24483 0.24149 0.13315 1.17447 0.81387 0.75850 0.52181 0.88964 0.92339 0.75919 0.04163 0.13546 0.14519 1.17439 0.81391 0.74875 0.61821 0.89118 0.91888 0.80659 0.19339 0.24294 0.23122 1.17432 0.81413 0.74165 0.63555 0.84368 0.84271 0.93754 0.12597 0.09007 0.16754 1.17442 0.81397 0.75275 0.58431 0.88865 0.91607 0.80273 0.12850 0.13394 0.21265 1.17458 0.81392 0.79043 0.35459 0.82464 0.92652 0.73734 0.07286 -0.01566 0.14142 0.51233 0.21163 0.51773 0.23785 0.50646 0.22988 0.51573 0.25264 0.51597 0.24718 0.50420 0.23587 0.50872 0.22094 0.51635 0.25283 0.50919 0.23527 0.51563 0.25421 0.51288 0.26171 0.51313 0.26050 0.51067 0.24693 0.51196 0.23648 0.51118 0.26453 0.51372 0.24619 0.51373 0.27474 0.50690 0.22172 0.50943 0.24934 0.51054 0.20615 0.47167 0.16079 0.51109 0.22603 0.50427 0.26799 0.51050 0.22882 0.51020 0.23530 0.47067 0.15752 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 O O O 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 H H -0.456828 -0.195208 -0.253880 -0.434764 -0.250279 0.307618 -0.107629 -0.147527 -0.263346 0.169153 -0.560213 -0.662515 -0.509481 0.075764 -0.473246 0.147078 -0.832621 -0.650474 0.568997 0.043658 -0.771943 -0.163150 -0.639465 -0.373165 -0.407991 0.179359 0.276046 0.244412 0.263660 0.231628 0.236848 0.259938 0.270333 0.230814 0.255540 0.230153 0.225414 0.226375 0.242400 0.251559 0.224281 0.240092 0.211533 0.271384 0.241224 0.283310 0.367539 0.262879 0.227742 0.260683 0.254496 0.371812 0.00000 1.86394417e+00 -1.79073077e+00 9.56092151e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7377 -4.5516 2.4301 7.0049 -210.1758 -153.3054 -159.3703 -5.4524 -15.3501 -6.7443 -35.8920 20.9785 14.9135 -5.4524 -15.3501 -6.7443 189.0841 -13.3491 0.2202 -24.2846 -62.7280 52.8878 -2.9172 4.4903 -14.3531 -14.6439 -14350.0976 -1914.0890 -1086.3820 -198.2235 -916.8330 15.3830 -11.1629 -18.7736 -18.9207 -2034.4156 -2270.8470 -510.9394 -66.4789 17.7278 -1.5314 0 -1190.3917118 7.12E-9 4.386E-5 -26.6848304,15.5969827,11.0878477,-4.0537395,-11.412439,-5.0142587 C01 [X(C21H26O5)] 1.8639442 -1.7907308 0.9560922 @ 0.000029707 -0.000003289 0.000107264 0.000027575 0.000045873 0.000037461 0.000029138 0.000011844 -0.000021852 0.000083559 -0.000008692 0.000088468 -0.000063611 0.000000575 -0.000046573 0.000185237 -0.000051416 -0.000127240 -0.000136288 0.000007979 0.000021314 0.000019470 -0.000003519 -0.000016936 0.000061069 0.000010809 0.000073633 -0.000224688 -0.000112118 0.000002104 -0.000002923 -0.000039963 0.000000637 0.000050885 0.000048192 0.000087369 0.000003507 -0.000029227 -0.000075270 0.000008833 -0.000016924 -0.000069261 0.000018138 -0.000010116 0.000002582 -0.000066236 -0.000033271 -0.000098975 0.000033819 0.000002020 0.000056492 -0.000028683 -0.000005990 0.000004775 0.000022763 -0.000010806 0.000026924 0.000048253 0.000032942 0.000071242 -0.000029889 0.000027882 0.000076542 -0.000023237 0.000034415 -0.000016432 -0.000029865 0.000032953 -0.000012107 0.000020221 -0.000007805 -0.000073229 -0.000009259 -0.000027045 0.000000343 0.000038220 0.000010978 0.000051047 -0.000002864 0.000002045 0.000012778 0.000007983 -0.000008520 0.000003711 0.000024194 -0.000001019 -0.000034656 -0.000006044 0.000012986 -0.000011988 0.000006146 -0.000003912 0.000003125 -0.000042205 0.000022367 -0.000027159 0.000004283 -0.000023653 -0.000018872 0.000006163 0.000021320 0.000027032 0.000002736 -0.000005067 0.000008581 -0.000009083 -0.000000534 -0.000006439 -0.000006219 -0.000003703 0.000003172 0.000016458 0.000008446 -0.000014299 -0.000017954 0.000015431 0.000002549 -0.000007642 0.000010415 -0.000032831 0.000009943 0.000003533 0.000018115 -0.000001778 0.000020543 0.000010227 0.000003013 0.000001024 0.000005184 0.000002806 -0.000006395 -0.000000073 0.000018452 0.000006350 -0.000002849 -0.000003187 -0.000018481 0.000009273 0.000003619 0.000017645 -0.000051139 -0.000003505 0.000008053 0.000002443 -0.000036274 -0.000003483 0.000051999 -0.000028133 -0.000050976 -0.000018833 -0.000003309 0.000000026 0.000003618 -0.000003312 0.000069278 -0.000092993 332.22169999999977 AuxInfo=1/0/N:21,17,18,15,25,11,22,13,23,12,24,19,26,8,7,16,20,9,14,6,10,4,5,2,3,1/CRV:5.3,7.3,9.3,12.3,13.3,16.3,17.3,23.1,24.1,25.1/rA:52OO1O1OO1CCCCCCCCCCC3CCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s6;s7;s6;s10s11;s9;s8;s2s9s12;s6;s15;s14s18;s3s10;s14;s14;s19;s4s20;s22;s5s23s25;s7;s8;s9;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s17;s18;s18;s21;s21;s21;s22;s1;s23;s24;s24;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000005865 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C21H26O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 332.22169999999977 0 1 AuxInfo=1/0/N:21,17,18,15,25,11,22,13,23,12,24,19,26,8,7,16,20,9,14,6,10,4,5,2,3,1/CRV:5.3,7.3,9.3,12.3,13.3,16.3,17.3,23.1,24.1,25.1/rA:52OO1O1OO1CCCCCCCCCCC3CCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s6;s7;s6;s10s11;s9;s8;s2s9s12;s6;s15;s14s18;s3s10;s14;s14;s19;s4s20;s22;s5s23s25;s7;s8;s9;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s17;s18;s18;s21;s21;s21;s22;s1;s23;s24;s24;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32029.inp" -scrdir="/scratch/" chk=000005865-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 000005865 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 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 0 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 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| 0.000244 0.000048 0.012183 0.003848 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.804810e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2481.7117708539 312 728 312 96 96 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 C21H26O5 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 0 332.22169999999977 AuxInfo=1/0/N:21,17,18,15,25,11,22,13,23,12,24,19,26,8,7,16,20,9,14,6,10,4,5,2,3,1/CRV:5.3,7.3,9.3,12.3,13.3,16.3,17.3,23.1,24.1,25.1/rA:52OO1O1OO1CCCCCCCCCCC3CCC3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s6;s7;s6;s10s11;s9;s8;s2s9s12;s6;s15;s14s18;s3s10;s14;s14;s19;s4s20;s22;s5s23s25;s7;s8;s9;s11;s11;s12;s12;s13;s13;s15;s15;s17;s17;s17;s18;s18;s21;s21;s21;s22;s1;s23;s24;s24;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4958878 0.1070406 0.1004527 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= 21736 NPrTT= 110370 LenC2= 18739 LenP2D= 59000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.63D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 296 297 297 299 299 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1189.85499448148 -1189.89356415902 -0.038569677533 -1187.38345744457 2.510106714451 -1190.16910461840 -2.785647173832 -1190.07452773383 0.094576884573 -1190.28482611793 -0.210298384106 -1190.38698590821 -0.102159790283 -1190.38952554584 -0.002539637624 -1190.39043383902 -0.000908293183 -1190.39063529620 -0.000201457179 -1190.39063203477 0.000003261435 -1190.39062464586 0.000007388906 -1190.39163528821 -0.001010642353 -1190.39100734200 0.000627946212 -1190.39166495025 -0.000657608250 -1190.39170495513 -0.000040004882 -1190.39170580756 -0.000000852430 -1190.39170647322 -0.000000665653 -1190.39170651037 -0.000000037150 -1190.39170651442 -0.000000004055 -1190.39170651544 -0.000000001022 -1190.39170651551 -0.000000000065 -1190.39170651553 -0.000000000022 -1190.39170652 23 1.184565826922e+03 -7.738810356317e+03 2.882141052025e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314950 IEndB= 314950 NGot= 402653184 MDV= 402452531 LenX= 402452531 LenY= 402354746 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= 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= 402652348 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= 760000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 5.41D+02 1.44D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 3.12D+02 4.89D+00. 159 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 9.85D-01 7.90D-02. 159 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 7.55D-04 2.05D-03. 104 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 1.01D-07 2.20D-05. 11 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 8.88D-12 2.12D-07. 3 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 4.81D-15 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 754 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.282 -0.875 214.227 -25.848 5.524 182.981 520.276 2.090 398.083 -92.577 10.020 377.927 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15570.400S 2017-04-14T02:36:32.000+02:00 -18.80862 -18.78213 -18.77651 -18.77644 -18.73612 -10.02777 -10.01029 -9.99638 -9.98097 -9.97435 -9.95247 -9.94839 -9.94168 -9.93639 -9.93555 -9.92636 -9.92499 -9.92070 -9.92009 -9.91976 -9.91919 -9.91836 -9.91500 -9.90921 -9.90885 -9.90110 -1.00987 -0.97316 -0.95482 -0.94270 -0.92594 -0.81826 -0.79898 -0.75240 -0.73741 -0.72103 -0.70985 -0.69102 -0.67690 -0.66347 -0.64900 -0.63468 -0.61412 -0.58496 -0.56798 -0.56175 -0.55294 -0.52253 -0.51757 -0.50758 -0.49699 -0.49364 -0.47024 -0.45737 -0.45215 -0.44982 -0.44487 -0.43456 -0.42827 -0.42214 -0.41609 -0.41038 -0.40593 -0.40284 -0.39160 -0.38835 -0.37978 -0.37756 -0.37359 -0.36924 -0.36638 -0.35744 -0.35644 -0.35213 -0.34706 -0.34529 -0.33856 -0.33517 -0.33282 -0.32763 -0.32379 -0.31972 -0.31780 -0.31030 -0.30382 -0.30230 -0.29199 -0.28868 -0.28320 -0.26515 -0.24339 -0.24235 -0.23764 -0.23251 -0.21551 -0.18705 -0.11234 -0.09573 -0.08774 -0.04213 0.01838 0.03611 0.04546 0.05455 0.05797 0.06286 0.06574 0.07318 0.07905 0.08439 0.08929 0.09443 0.09774 0.10193 0.10419 0.10921 0.11460 0.11664 0.11951 0.12122 0.12541 0.13465 0.13824 0.14333 0.14505 0.14782 0.15036 0.15224 0.15983 0.16175 0.16465 0.16863 0.17392 0.17691 0.18614 0.18844 0.19201 0.19434 0.19592 0.20109 0.20470 0.20757 0.21421 0.21667 0.22183 0.23030 0.23483 0.24208 0.24683 0.25230 0.25960 0.26276 0.26992 0.27740 0.28060 0.28472 0.28984 0.29349 0.30274 0.31146 0.31292 0.32581 0.33178 0.33459 0.33708 0.34723 0.35240 0.36047 0.36218 0.36610 0.37014 0.37431 0.38035 0.38508 0.38754 0.39109 0.39602 0.41190 0.42012 0.42261 0.42530 0.43247 0.43997 0.44510 0.45604 0.46119 0.46262 0.46424 0.47208 0.48073 0.48392 0.49046 0.49996 0.50239 0.50845 0.51292 0.52073 0.52614 0.54113 0.54681 0.54773 0.55628 0.57000 0.58098 0.58696 0.59246 0.59834 0.61500 0.61716 0.62474 0.64107 0.64750 0.65801 0.66408 0.69238 0.69741 0.72769 0.73423 0.74478 0.75505 0.77751 0.78660 0.79470 0.80610 0.81517 0.81787 0.83027 0.83961 0.84787 0.86405 0.87622 0.88158 0.89033 0.90053 0.91187 0.91807 0.92605 0.93967 0.94275 0.95471 0.96547 0.97151 0.97744 0.98004 0.99313 1.00826 1.01372 1.02692 1.03782 1.04584 1.05276 1.06167 1.07230 1.08427 1.09268 1.11505 1.12812 1.14011 1.14712 1.15273 1.17031 1.18599 1.18817 1.20729 1.21797 1.23446 1.23868 1.24727 1.25741 1.27146 1.28352 1.30138 1.33510 1.34011 1.36734 1.41016 1.43972 1.47864 1.51025 1.57470 1.62491 1.64341 1.68747 1.71327 1.73582 1.78914 22.33242 22.40925 22.48717 22.53428 22.53818 22.54629 22.57191 22.58398 22.59408 22.61502 22.62456 22.63754 22.65739 22.65994 22.66846 22.68741 22.69988 22.71443 22.74019 22.75870 22.76876 41.47827 41.50288 41.54573 41.55663 41.57462 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 O O O 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 H H -0.456833 -0.195201 -0.253887 -0.434764 -0.250276 0.307715 -0.107619 -0.147539 -0.263364 0.169121 -0.560218 -0.662501 -0.509476 0.075723 -0.473262 0.147041 -0.832653 -0.650410 0.568978 0.043666 -0.771951 -0.163124 -0.639444 -0.373166 -0.407975 0.179351 0.276052 0.244401 0.263671 0.231620 0.236845 0.259929 0.270329 0.230815 0.255542 0.230155 0.225416 0.226372 0.242405 0.251553 0.224269 0.240089 0.211536 0.271393 0.241224 0.283301 0.367537 0.262873 0.227742 0.260689 0.254494 0.371817 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 O O O C C C C C C C C C C C C C C C C C C C C C -0.089296 -0.195201 -0.253887 -0.062948 -0.250276 0.307715 0.168434 0.096863 0.000307 0.169121 -0.091752 -0.132243 -0.023119 0.075723 -0.017690 0.147041 -0.112324 -0.186052 0.568978 0.043666 -0.047798 0.120177 -0.376571 0.115265 -0.153482 0.179351 -0.00027 -1.84760887e+00 1.81685669e+00 9.38332573e-01 3.16282199e+02 -8.75454987e-01 2.14227317e+02 -2.58480389e+01 5.52351404e+00 1.82980702e+02 -2.3295 -2.1209 -1.5201 -1.1829 7.0744 14.4831 27.6254 39.4932 54.1468 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 27.5596 39.4415 54.1354 68.8592 74.5798 92.7274 112.4400 133.2836 161.4614 170.3302 174.6156 200.8587 211.0325 217.5119 222.2517 235.5119 261.8865 268.2053 293.2990 298.8965 306.5884 318.4493 326.5748 339.2868 346.3416 363.7651 374.1061 396.5031 406.1562 423.6055 433.6681 447.6389 458.7463 473.5913 482.1787 493.7569 508.3404 514.8380 537.8434 584.5454 600.3068 616.6014 635.5571 661.5548 680.9544 695.0253 720.5972 744.5714 762.9460 789.7401 805.0971 820.8834 833.6986 862.1299 874.5506 901.0942 909.3933 914.7240 918.2707 922.1997 937.7745 950.1507 954.8530 969.4137 980.2686 994.8638 1010.6712 1014.2252 1015.3649 1033.0313 1038.4556 1050.7418 1063.4131 1083.9673 1097.9500 1104.6892 1112.7522 1119.9628 1140.1399 1146.9098 1153.3981 1159.2387 1168.5275 1185.0788 1190.2340 1195.0711 1213.7132 1227.7035 1240.4068 1243.3423 1250.0939 1255.4946 1264.8648 1275.0023 1286.7036 1289.1200 1294.4683 1300.0316 1309.7350 1325.4200 1336.4218 1346.6042 1349.3391 1350.4851 1369.6205 1376.7226 1381.1160 1383.4399 1403.1465 1440.4993 1451.4741 1455.7363 1462.8258 1464.8597 1470.9990 1479.1565 1489.2879 1489.7262 1497.9671 1557.7425 1568.1231 1612.3891 1617.3981 1661.8313 2919.4822 2934.6111 2962.1822 2970.2212 2972.8057 2983.4383 2987.1208 2990.5268 2996.7774 3000.3867 3027.4884 3040.0754 3044.2321 3051.2768 3066.9158 3070.6286 3075.0333 3080.6466 3088.0278 3095.2256 3113.8240 3126.2981 3131.2609 3156.7704 3445.3046 3450.6232 8.5378 5.4856 7.1195 6.5056 5.1741 3.3072 5.2701 3.9671 2.7426 4.7695 3.4910 3.4806 1.5871 2.3608 2.7858 2.8726 4.7776 2.7592 2.6999 1.4767 3.4507 3.0269 2.5927 3.7692 4.4734 3.0736 3.5731 2.3717 1.8698 3.0839 3.2559 2.7015 2.9830 2.8470 3.8269 1.3196 3.5385 3.5594 3.1678 2.7391 3.6126 3.2559 3.4248 3.9127 3.7186 3.0716 3.8289 4.1988 3.6381 1.9770 2.4681 1.9876 1.5425 3.0133 2.7022 1.9722 2.0073 2.5941 2.2042 2.5801 2.2438 2.0365 1.7826 3.1873 2.2787 2.3389 2.4422 1.6848 2.3759 1.9994 2.1969 3.2668 2.8223 2.1827 2.0914 2.3246 1.9330 2.2211 1.9974 1.9593 1.7178 1.9537 2.0410 1.5204 1.2923 1.5703 1.9399 1.4570 1.3744 1.5356 1.4992 1.5498 1.3627 1.3899 1.5799 1.5406 1.7467 1.4690 1.4577 1.3152 1.3734 1.5842 1.7832 1.4960 1.7018 1.7317 1.3702 1.3544 1.1967 1.0754 1.0887 1.0793 1.0838 1.0950 1.0631 1.0676 1.0576 1.0706 1.0619 8.6699 7.8045 8.5292 9.1709 7.3525 1.0707 1.0798 1.0803 1.0663 1.0619 1.0481 1.0665 1.0617 1.0366 1.0637 1.0621 1.0990 1.0873 1.0986 1.0999 1.0980 1.1009 1.0994 1.0992 1.1028 1.0998 1.0919 1.0858 1.0989 1.0645 1.0645 0.0038 0.0050 0.0123 0.0182 0.0170 0.0168 0.0393 0.0415 0.0421 0.0815 0.0627 0.0827 0.0416 0.0658 0.0811 0.0939 0.1931 0.1169 0.1368 0.0777 0.1911 0.1809 0.1629 0.2556 0.3162 0.2396 0.2946 0.2197 0.1817 0.3260 0.3608 0.3189 0.3699 0.3762 0.5242 0.1895 0.5387 0.5559 0.5399 0.5514 0.7670 0.7293 0.8151 1.0089 1.0159 0.8742 1.1714 1.3715 1.2477 0.7265 0.9426 0.7891 0.6317 1.3196 1.2177 0.9435 0.9781 1.2788 1.0951 1.2928 1.1626 1.0832 0.9576 1.7648 1.2901 1.3639 1.4698 1.0211 1.4432 1.2571 1.3958 2.1250 1.8804 1.5110 1.4855 1.6714 1.4102 1.6415 1.5298 1.5185 1.3464 1.5469 1.6420 1.2581 1.0786 1.3214 1.6837 1.2939 1.2459 1.3986 1.3804 1.4393 1.2845 1.3313 1.5412 1.5085 1.7244 1.4628 1.4733 1.3613 1.4453 1.6925 1.9129 1.6076 1.8809 1.9338 1.5400 1.5273 1.3882 1.3148 1.3513 1.3476 1.3664 1.3843 1.3553 1.3762 1.3820 1.3998 1.4039 12.3953 11.3073 13.0646 14.1350 11.9635 5.3768 5.4787 5.5848 5.5424 5.5290 5.4963 5.6069 5.5945 5.4847 5.6419 5.7358 5.9841 5.9370 6.0261 6.0955 6.1000 6.1332 6.1472 6.1758 6.2251 6.2826 6.2879 6.2727 6.4520 7.4447 7.4675 1.8733 0.6058 0.3970 3.3929 2.5214 1.0709 7.4996 2.9519 0.0832 3.3383 6.1420 5.2673 2.0525 4.8579 3.2077 1.5354 1.1366 0.5043 0.4219 3.3902 12.1238 1.0011 4.0641 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