Gaussian 09 GINC-KIMIK2034 CBGUSER 000236536 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 272.21279999999985 0 1 AuxInfo=1/0/N:22,18,16,12,15,11,13,9,20,8,17,19,5,14,3,6,21,10,7,4,2,1/CRV:12.3,14.3,17.3,21.1/rA:52OO1CCCCCCCCCCCC3CCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s4;s6s8;s1s4;s3;s5;s10s11;s7;s12s14;s4;s7;s7;s14;s17;s2s19s20;s19;s3;s5;s6;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s20;s20;s1;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28890.inp" -scrdir="/scratch/" chk=000236536.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000236536 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 22 22 22 10 49 21 4 5 11 23 8 10 16 6 12 24 7 9 25 14 17 18 9 26 27 28 29 13 30 13 31 32 15 33 34 35 36 15 19 37 38 39 40 41 20 42 43 44 45 46 21 22 21 47 48 50 51 52 1.4368 0.9739 1.2137 1.5625 1.5344 1.5389 1.1216 1.5372 1.5629 1.5342 1.5548 1.5351 1.1171 1.5654 1.546 1.1196 1.5318 1.5533 1.5404 1.5397 1.1061 1.1047 1.1078 1.1067 1.5478 1.1081 1.545 1.1004 1.1027 1.5305 1.1065 1.1075 1.1064 1.1006 1.5058 1.3495 1.1115 1.1117 1.0984 1.0938 1.0963 1.5245 1.1092 1.107 1.0961 1.0952 1.0958 1.4925 1.4958 1.514 1.1091 1.109 1.0978 1.1044 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A108 A109 A110 A111 A112 10 4 4 4 5 5 11 3 3 3 8 8 10 3 3 3 6 6 12 5 5 5 7 7 9 6 6 6 14 14 17 4 4 4 9 9 26 6 6 6 8 8 28 1 1 1 4 4 13 3 3 3 13 13 31 5 5 5 15 15 33 10 10 10 11 11 35 7 7 15 12 12 12 14 14 37 4 4 4 39 39 40 7 7 7 20 20 42 7 7 7 44 44 45 14 14 21 17 17 17 21 21 47 2 2 19 19 19 19 50 50 51 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 49 5 11 23 11 23 23 8 10 16 10 16 16 6 12 24 12 24 24 7 9 25 9 25 25 14 17 18 17 18 18 9 26 27 26 27 27 8 28 29 28 29 29 4 13 30 13 30 30 13 31 32 31 32 32 15 33 34 33 34 34 11 35 36 35 36 36 15 19 19 14 37 38 37 38 38 39 40 41 40 41 41 20 42 43 42 43 43 44 45 46 45 46 46 21 22 22 21 47 48 47 48 48 19 20 20 50 51 52 51 52 52 110.8376 110.8274 103.8794 108.0323 119.4566 107.2728 106.8704 107.1488 100.2879 113.6594 115.5671 110.6058 109.2963 107.8823 111.3454 109.5685 109.5836 109.3187 109.1132 111.505 111.5719 107.2432 111.7351 106.8556 107.6308 110.1337 107.5015 111.8162 110.5777 107.1392 109.6982 110.0743 110.4575 110.8589 109.9685 109.6146 105.7841 113.7142 109.6518 109.606 109.0467 108.6605 105.8589 114.0962 105.459 106.8288 105.5478 112.2654 112.5565 104.0823 112.0034 111.4428 111.7229 111.0874 106.6088 110.9257 110.1114 110.3735 109.7073 109.7842 105.8127 106.9532 109.3731 110.9577 111.6603 111.701 106.2298 115.768 123.118 120.9866 112.906 110.2476 108.8638 108.3022 111.1411 105.0938 111.1338 111.7275 111.6422 106.9887 107.4737 107.6358 112.7857 109.5646 109.8627 109.0854 109.5106 105.7894 111.4951 111.5531 111.3285 107.3222 107.5192 107.396 122.4266 123.9876 113.58 110.3159 110.8613 111.2955 109.9139 109.0356 105.293 122.9958 120.9132 116.0809 112.5192 111.0389 111.0359 107.2352 108.0455 106.7024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D182 D183 D184 D185 D186 D187 D188 49 49 49 5 5 5 11 11 11 23 23 23 4 4 4 11 11 11 23 23 23 4 4 4 5 5 5 23 23 23 3 3 3 10 10 10 16 16 16 3 3 3 8 8 8 16 16 16 3 3 3 8 8 8 10 10 10 3 3 3 12 12 12 24 24 24 3 3 3 6 6 6 24 24 24 5 5 5 9 9 9 25 25 25 5 5 5 7 7 7 25 25 25 6 6 17 17 18 18 6 6 6 14 14 14 18 18 18 6 6 6 14 14 14 17 17 17 4 4 4 26 26 26 27 27 27 1 1 1 4 4 4 30 30 30 3 3 3 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 7 7 7 19 19 19 7 7 15 15 7 7 7 42 42 42 43 43 43 14 14 22 22 14 14 14 21 21 21 17 17 47 47 48 48 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 21 21 21 21 21 21 4 13 30 8 10 16 8 10 16 8 10 16 6 12 24 6 12 24 6 12 24 13 31 32 13 31 32 13 31 32 9 26 27 9 26 27 9 26 27 1 13 30 1 13 30 1 13 30 39 40 41 39 40 41 39 40 41 7 9 25 7 9 25 7 9 25 15 33 34 15 33 34 15 33 34 14 17 18 14 17 18 14 17 18 8 28 29 8 28 29 8 28 29 15 19 15 19 15 19 20 42 43 20 42 43 20 42 43 44 45 46 44 45 46 44 45 46 6 28 29 6 28 29 6 28 29 11 35 36 11 35 36 11 35 36 10 35 36 10 35 36 10 35 36 14 37 38 14 37 38 14 37 38 12 37 38 12 37 38 21 22 21 22 21 47 48 21 47 48 21 47 48 2 20 2 20 50 51 52 50 51 52 2 19 2 19 2 19 -45.8736 -161.2357 78.8008 -65.5334 173.4667 56.9667 164.9749 43.975 -72.525 51.7203 -69.2796 174.2204 62.5221 -177.1979 -56.3997 -176.8407 -56.5607 64.2375 -55.1962 65.0838 -174.118 -36.5093 -157.3686 83.2956 -160.5772 78.5636 -40.7723 77.5786 -43.2807 -162.6165 58.8481 -62.779 -179.7043 169.6303 48.0031 -68.9222 -65.5329 172.8399 55.9146 -150.0495 -34.7395 88.2275 95.1766 -149.5134 -26.5464 -30.3347 84.9754 -152.0577 72.8823 -167.6949 -47.0984 -166.5441 -47.1214 73.4751 -38.217 81.2058 -158.1977 -179.8341 -54.1173 63.511 58.7843 -175.4989 -57.8706 -60.7532 64.9636 -177.4081 -177.6207 60.7457 -55.7121 -58.3491 -179.9828 63.5594 61.3144 -60.3192 -176.777 -52.5266 -173.0657 66.4757 -178.1531 61.3077 -59.1509 64.3639 -56.1753 -176.6339 51.4807 -70.8865 173.3135 177.0704 54.7032 -61.0968 -65.9138 171.719 55.919 48.155 -135.9184 166.8255 -17.2479 -73.6663 102.2602 166.1243 44.4108 -71.4017 45.8659 -75.8476 168.3399 -72.0875 166.199 50.3865 -53.9537 66.0203 -174.0253 66.8064 -173.2196 -53.2652 -173.1221 -53.148 66.8063 -54.0472 68.6531 -176.4031 67.8707 -169.429 -54.4852 -176.2341 -53.5338 61.41 134.4074 13.3282 -103.5395 13.301 -107.7781 135.3541 -109.4802 129.4406 12.5729 14.2091 133.8262 -107.3762 135.256 -105.1268 13.6707 -105.8361 13.781 132.5786 53.5627 -67.7178 177.4895 175.4328 54.1524 -60.6403 -68.6896 170.03 55.2373 -49.3616 73.015 -172.0261 134.6179 -103.0055 11.9534 0.2452 -178.827 175.9658 -3.1064 -57.6299 -179.6199 63.5408 64.3541 -57.6359 -174.4752 179.6989 57.7089 -59.1304 169.3858 -11.7611 -11.4536 167.3995 -34.9638 -155.1716 86.2838 145.8907 25.6829 -92.8618 -141.4663 39.6549 -18.9186 162.2025 96.0264 -82.8525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 18528 NPrTT= 92358 LenC2= 16644 LenP2D= 53086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.83D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00224 0.00252 0.00396 0.00438 0.00471 0.00557 0.00566 0.00716 0.00748 0.00772 0.00996 0.01193 0.01397 0.01533 0.01632 0.02124 0.02316 0.02689 0.02934 0.03225 0.03311 0.03533 0.03599 0.03926 0.04065 0.04262 0.04401 0.04475 0.04600 0.04636 0.04697 0.04784 0.04823 0.04904 0.04974 0.05001 0.05091 0.05254 0.05319 0.05368 0.05417 0.05459 0.05509 0.05556 0.05613 0.05772 0.05851 0.06015 0.06107 0.06221 0.06903 0.07085 0.07100 0.07198 0.07348 0.07467 0.07724 0.07893 0.08060 0.08102 0.08146 0.08395 0.08514 0.08776 0.09311 0.09464 0.10050 0.10915 0.11359 0.11593 0.11845 0.12453 0.13758 0.13955 0.14468 0.15573 0.15810 0.15926 0.15953 0.15988 0.16000 0.16002 0.16033 0.16068 0.16101 0.16196 0.16924 0.18565 0.18938 0.19297 0.19808 0.21104 0.21990 0.22973 0.24841 0.24904 0.25391 0.26400 0.26454 0.26709 0.26931 0.27380 0.27856 0.28037 0.28333 0.28361 0.28737 0.28850 0.28918 0.29017 0.29470 0.29917 0.30710 0.31149 0.31449 0.31709 0.32109 0.32261 0.32435 0.32593 0.32684 0.32712 0.32747 0.32802 0.32836 0.32908 0.32943 0.32967 0.32975 0.33025 0.33149 0.33182 0.33280 0.33391 0.33584 0.33637 0.33688 0.33807 0.33919 0.34037 0.34106 0.34228 0.34344 0.34422 0.34557 0.40220 0.52434 0.54156 0.83258 RFO step: Lambda=-2.31076981D-07. 1 2 3 0.00129043 0.00000222 0.00000000 0.00000231 0.00000100 0.00000100 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 A108 A109 A110 A111 A112 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 D182 D183 D184 D185 D186 D187 D188 2.77649 1.87233 2.40207 2.94758 2.91251 2.93745 2.10998 2.92199 2.95311 2.92862 2.95250 2.91494 2.09903 2.99898 2.94357 2.10851 2.92024 2.94344 2.95476 2.93556 2.09998 2.09763 2.09125 2.08926 2.93596 2.10660 2.96260 2.08648 2.09131 2.92547 2.09146 2.09772 2.08698 2.08513 2.87122 2.61380 2.10065 2.08247 2.08566 2.08737 2.08522 2.90540 2.09598 2.08893 2.08598 2.08735 2.08765 2.82103 2.87797 2.87917 2.08636 2.09635 2.08811 2.08282 2.09108 1.90145 1.97803 1.81604 1.85031 2.09094 1.85235 1.86062 1.88342 1.72707 1.98345 2.01642 1.93482 1.91171 1.89868 1.94829 1.89800 1.91762 1.91139 1.88956 1.98247 1.95586 1.84120 1.96853 1.83864 1.86405 1.90083 1.88892 1.94666 1.92517 1.89166 1.91080 1.94401 1.90293 1.94139 1.90413 1.90120 1.86834 1.97778 1.91590 1.91422 1.90326 1.89219 1.85641 2.02871 1.89322 1.91013 1.82350 1.87947 1.92657 1.81506 1.95458 1.93297 1.95607 1.93954 1.86717 1.94791 1.92431 1.90451 1.90827 1.90966 1.86738 1.84849 1.88750 1.94205 1.95343 1.96278 1.86935 2.01382 2.16270 2.10624 1.96957 1.88561 1.92235 1.89259 1.93505 1.85406 1.95456 1.91545 1.95789 1.86420 1.88095 1.88714 1.97527 1.89703 1.91513 1.89596 1.90910 1.86817 1.95733 1.93491 1.93370 1.88143 1.87448 1.87883 2.11340 2.15480 2.01383 1.94184 1.95197 1.92907 1.89337 1.88228 1.86214 2.12634 2.11062 2.04492 1.95653 1.89668 1.95393 1.89403 1.87873 1.88171 -1.22548 3.01056 0.90763 -1.06648 3.11131 1.08663 2.91717 0.81179 -1.21290 0.95838 -1.14701 3.11149 1.02869 -3.13555 -1.05197 -3.09921 -0.98026 1.10332 -0.99496 1.12399 -3.07562 -0.56815 -2.68385 1.51666 -2.79989 1.36759 -0.71509 1.38318 -0.73252 -2.81520 0.98000 -1.12221 3.10460 2.89310 0.79089 -1.26549 -1.20239 2.97859 0.92221 -2.83353 -0.74822 1.30049 1.44507 -2.75280 -0.70409 -0.75446 1.33085 -2.90362 0.92625 2.99354 -1.19146 3.05103 -1.16487 0.93332 -0.98677 1.08052 -3.10448 3.11500 -0.91197 1.10999 0.97741 -3.04956 -1.02760 -1.09591 1.16031 -3.10092 -3.07308 1.08571 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-0.00008 -0.00093 -0.00027 -0.00112 0.00016 0.00000 0.00026 0.00011 -0.00001 -0.00018 0.00003 0.00004 -0.00026 0.00023 -0.00005 0.00006 -0.00002 -0.00023 0.00009 0.00002 -0.00011 0.00001 0.00026 0.00002 -0.00001 0.00002 -0.00003 -0.00001 -0.00005 0.00001 0.00014 -0.00004 0.00002 -0.00014 -0.00002 -0.00001 -0.00006 -0.00004 -0.00006 0.00002 0.00004 0.00007 -0.00008 -0.00001 -0.00005 0.00021 0.00001 0.00000 -0.00004 -0.00008 -0.00008 -0.00033 0.00000 -0.00020 -0.00003 -0.00001 0.00005 -0.00002 -0.00010 -0.00010 0.00029 -0.00038 -0.00007 -0.00008 0.00016 0.00007 0.00004 -0.00002 -0.00005 0.00013 -0.00005 -0.00004 0.00000 -0.00017 0.00011 -0.00001 0.00005 0.00002 0.00023 -0.00023 -0.00015 0.00022 0.00008 -0.00018 0.00026 0.00005 -0.00003 -0.00001 -0.00039 0.00013 0.00014 0.00015 0.00003 -0.00008 -0.00011 -0.00013 0.00000 0.00010 0.00004 -0.00002 -0.00010 -0.00003 0.00006 -0.00011 -0.00036 0.00011 0.00040 -0.00008 -0.00007 0.00020 -0.00013 0.00002 -0.00014 0.00012 0.00021 -0.00005 -0.00009 -0.00002 0.00000 -0.00005 -0.00010 0.00048 -0.00018 -0.00011 -0.00019 0.00012 0.00010 0.00004 -0.00016 0.00023 0.00015 -0.00020 0.00004 -0.00010 -0.00012 -0.00004 -0.00003 -0.00006 0.00006 0.00014 -0.00007 0.00007 0.00001 0.00014 -0.00001 -0.00015 -0.00007 -0.00026 -0.00006 -0.00003 0.00017 0.00013 0.00007 -0.00001 -0.00019 0.00019 0.00022 -0.00015 -0.00025 0.00009 0.00014 -0.00005 -0.00001 -0.00027 0.00033 -0.00024 0.00003 0.00013 -0.00025 0.00003 0.00031 0.00536 0.00527 0.00565 0.00066 0.00051 0.00059 0.00087 0.00071 0.00079 0.00097 0.00082 0.00090 -0.00011 -0.00022 -0.00023 -0.00045 -0.00057 -0.00058 -0.00028 -0.00039 -0.00041 -0.00128 -0.00137 -0.00156 -0.00127 -0.00136 -0.00155 -0.00149 -0.00157 -0.00177 -0.00056 -0.00064 -0.00059 -0.00050 -0.00058 -0.00052 -0.00049 -0.00057 -0.00052 0.00016 0.00013 0.00027 0.00007 0.00004 0.00019 0.00008 0.00005 0.00019 0.00080 0.00083 0.00069 0.00077 0.00080 0.00066 0.00087 0.00090 0.00076 -0.00063 -0.00033 -0.00075 -0.00042 -0.00012 -0.00054 -0.00047 -0.00017 -0.00059 0.00053 0.00045 0.00060 0.00042 0.00034 0.00049 0.00049 0.00040 0.00055 0.00043 0.00027 0.00009 0.00036 0.00019 0.00002 0.00042 0.00025 0.00008 0.00052 0.00046 0.00041 0.00082 0.00077 0.00072 0.00092 0.00087 0.00082 -0.00067 -0.00136 -0.00046 -0.00115 -0.00056 -0.00125 0.00050 0.00046 0.00046 0.00016 0.00012 0.00012 0.00058 0.00054 0.00054 0.00042 0.00042 0.00045 0.00047 0.00047 0.00050 0.00029 0.00029 0.00032 -0.00014 -0.00002 -0.00012 0.00008 0.00019 0.00010 -0.00019 -0.00007 -0.00017 -0.00091 -0.00097 -0.00130 -0.00098 -0.00104 -0.00138 -0.00147 -0.00153 -0.00187 0.00144 0.00190 0.00184 0.00165 0.00210 0.00204 0.00172 0.00217 0.00211 -0.00046 -0.00075 -0.00058 -0.00040 -0.00069 -0.00052 -0.00048 -0.00077 -0.00060 0.00070 0.00106 0.00087 0.00136 0.00172 0.00154 0.00094 0.00091 0.00022 0.00019 0.00092 0.00075 0.00107 0.00097 0.00080 0.00112 0.00080 0.00062 0.00095 -0.00089 0.00025 -0.00088 0.00026 -0.00389 -0.00345 -0.00393 -0.00391 -0.00348 -0.00396 0.00005 -0.00109 0.00007 -0.00107 0.00013 -0.00101 2.77665 1.87234 2.40233 2.94769 2.91250 2.93727 2.11001 2.92204 2.95284 2.92885 2.95245 2.91499 2.09901 2.99874 2.94365 2.10854 2.92013 2.94345 2.95502 2.93558 2.09997 2.09765 2.09122 2.08925 2.93591 2.10661 2.96274 2.08644 2.09133 2.92533 2.09145 2.09770 2.08693 2.08509 2.87116 2.61382 2.10069 2.08254 2.08558 2.08736 2.08516 2.90561 2.09599 2.08893 2.08594 2.08727 2.08757 2.82070 2.87798 2.87897 2.08633 2.09634 2.08816 2.08280 2.09098 1.90135 1.97833 1.81566 1.85024 2.09086 1.85251 1.86070 1.88345 1.72705 1.98340 2.01655 1.93477 1.91166 1.89868 1.94813 1.89811 1.91761 1.91143 1.88958 1.98270 1.95563 1.84105 1.96875 1.83872 1.86387 1.90109 1.88897 1.94663 1.92516 1.89126 1.91092 1.94414 1.90308 1.94142 1.90405 1.90109 1.86821 1.97778 1.91600 1.91427 1.90324 1.89209 1.85638 2.02877 1.89311 1.90976 1.82361 1.87987 1.92650 1.81499 1.95478 1.93284 1.95608 1.93940 1.86730 1.94812 1.92427 1.90442 1.90825 1.90965 1.86733 1.84839 1.88798 1.94188 1.95332 1.96259 1.86947 2.01393 2.16273 2.10608 1.96980 1.88576 1.92215 1.89263 1.93495 1.85394 1.95452 1.91542 1.95783 1.86426 1.88109 1.88707 1.97535 1.89704 1.91528 1.89594 1.90896 1.86810 1.95707 1.93485 1.93367 1.88160 1.87461 1.87891 2.11339 2.15462 2.01403 1.94207 1.95182 1.92882 1.89346 1.88241 1.86209 2.12633 2.11036 2.04525 1.95629 1.89671 1.95406 1.89378 1.87876 1.88201 -1.22012 3.01583 0.91327 -1.06582 3.11183 1.08723 2.91804 0.81250 -1.21210 0.95935 -1.14619 3.11239 1.02858 -3.13577 -1.05220 -3.09966 -0.98083 1.10274 -0.99525 1.12359 -3.07603 -0.56943 -2.68521 1.51510 -2.80117 1.36623 -0.71664 1.38169 -0.73409 -2.81697 0.97944 -1.12285 3.10401 2.89261 0.79031 -1.26601 -1.20288 2.97801 0.92169 -2.83338 -0.74809 1.30077 1.44515 -2.75275 -0.70389 -0.75438 1.33090 -2.90343 0.92705 2.99436 -1.19077 3.05180 -1.16407 0.93398 -0.98590 1.08142 -3.10372 3.11436 -0.91230 1.10924 0.97698 -3.04968 -1.02814 -1.09638 1.16014 -3.10151 -3.07254 1.08616 -0.95983 -0.96472 -3.08921 1.14799 1.12204 -1.00245 -3.04844 -0.90452 -2.99791 1.18214 3.12881 1.03542 -1.06772 1.10199 -0.99140 -3.09454 0.89346 -1.23909 3.01038 -3.12595 1.02469 -1.00903 -1.11419 3.03645 1.00273 0.86355 -2.30993 2.93439 -0.23908 -1.25718 1.85252 2.85752 0.74954 -1.28796 0.77929 -1.32869 2.91699 -1.30041 2.87480 0.83729 -0.97588 1.12810 -3.07012 1.11659 -3.06262 -0.97766 -3.06610 -0.96212 1.12284 -0.93319 1.20645 -3.06252 1.16854 -2.97502 -0.96080 -3.08099 -0.94136 1.07285 2.59005 0.49330 -1.55556 0.41552 -1.68123 2.55311 -1.60100 2.58543 0.53658 0.09252 2.14607 -2.03182 2.20743 -2.02220 0.08310 -1.98754 0.06601 2.17131 0.93650 -1.15604 3.10922 3.07022 0.97767 -1.04025 -1.17316 3.01748 0.99955 -0.90411 1.18448 -3.06980 2.26824 -1.92635 0.10255 -0.11068 3.08473 2.99742 -0.09035 -0.98230 -3.10291 1.10858 1.12630 -0.99431 -3.06600 -3.12351 1.03906 -1.03263 3.10705 -0.08778 -0.08424 3.00411 -0.95172 -3.04463 1.16164 2.24089 0.14798 -1.92894 -2.57249 0.62182 -0.41820 2.77611 1.59249 -1.49638 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000014 0.009465 0.001290 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.941806e-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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 22 22 22 10 49 21 4 5 11 23 8 10 16 6 12 24 7 9 25 14 17 18 9 26 27 28 29 13 30 13 31 32 15 33 34 35 36 15 19 37 38 39 40 41 20 42 43 44 45 46 21 22 21 47 48 50 51 52 1.4693 0.9908 1.2711 1.5598 1.5412 1.5544 1.1166 1.5463 1.5627 1.5498 1.5624 1.5425 1.1108 1.587 1.5577 1.1158 1.5453 1.5576 1.5636 1.5534 1.1113 1.11 1.1066 1.1056 1.5536 1.1148 1.5677 1.1041 1.1067 1.5481 1.1068 1.1101 1.1044 1.1034 1.5194 1.3832 1.1116 1.102 1.1037 1.1046 1.1034 1.5375 1.1091 1.1054 1.1039 1.1046 1.1047 1.4928 1.523 1.5236 1.1041 1.1093 1.105 1.1022 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A108 A109 A110 A111 A112 10 4 4 4 5 5 11 3 3 3 8 8 10 3 3 3 6 6 12 5 5 5 7 7 9 6 6 6 14 14 17 4 4 4 9 9 26 6 6 6 8 8 28 1 1 1 4 4 13 3 3 3 13 13 31 5 5 5 15 15 33 10 10 10 11 11 35 7 7 15 12 12 12 14 14 37 4 4 4 39 39 40 7 7 7 20 20 42 7 7 7 44 44 45 14 14 21 17 17 17 21 21 47 2 2 19 19 19 19 50 50 51 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 49 5 11 23 11 23 23 8 10 16 10 16 16 6 12 24 12 24 24 7 9 25 9 25 25 14 17 18 17 18 18 9 26 27 26 27 27 8 28 29 28 29 29 4 13 30 13 30 30 13 31 32 31 32 32 15 33 34 33 34 34 11 35 36 35 36 36 15 19 19 14 37 38 37 38 38 39 40 41 40 41 41 20 42 43 42 43 43 44 45 46 45 46 46 21 22 22 21 47 48 47 48 48 19 20 20 50 51 52 51 52 52 108.945 113.333 104.0516 106.0147 119.8019 106.132 106.6059 107.912 98.9536 113.6432 115.5324 110.857 109.5328 108.7863 111.629 108.7473 109.8715 109.5143 108.264 113.5872 112.0628 105.4927 112.7886 105.3463 106.8021 108.9096 108.2273 111.5353 110.304 108.3839 109.4805 111.3834 109.0297 111.2335 109.0989 108.9307 107.0481 113.3185 109.7727 109.6769 109.0488 108.4147 106.3646 116.2367 108.4736 109.4423 104.4788 107.6858 110.3845 103.9952 111.9894 110.751 112.0743 111.1274 106.9812 111.6069 110.255 109.1204 109.3357 109.4154 106.993 105.9106 108.1459 111.2714 111.9236 112.459 107.1061 115.3836 123.9134 120.6787 112.8481 108.0376 110.1427 108.4375 110.8703 106.2301 111.9881 109.7472 112.179 106.8111 107.7702 108.125 113.1749 108.692 109.7291 108.6303 109.3836 107.0384 112.1465 110.8622 110.7929 107.798 107.3999 107.6492 121.089 123.4611 115.3842 111.2593 111.8395 110.5275 108.482 107.8465 106.693 121.8303 120.9299 117.1651 112.1011 108.6719 111.9517 108.5197 107.6433 107.8138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D182 D183 D184 D185 D186 D187 49 49 49 5 5 5 11 11 11 23 23 23 4 4 4 11 11 11 23 23 23 4 4 4 5 5 5 23 23 23 3 3 3 10 10 10 16 16 16 3 3 3 8 8 8 16 16 16 3 3 3 8 8 8 10 10 10 3 3 3 12 12 12 24 24 24 3 3 3 6 6 6 24 24 24 5 5 5 9 9 9 25 25 25 5 5 5 7 7 7 25 25 25 6 6 17 17 18 18 6 6 6 14 14 14 18 18 18 6 6 6 14 14 14 17 17 17 4 4 4 26 26 26 27 27 27 1 1 1 4 4 4 30 30 30 3 3 3 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 7 7 7 19 19 19 7 7 15 15 7 7 7 42 42 42 43 43 43 14 14 22 22 14 14 14 21 21 21 17 17 47 47 48 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 21 21 21 21 21 4 13 30 8 10 16 8 10 16 8 10 16 6 12 24 6 12 24 6 12 24 13 31 32 13 31 32 13 31 32 9 26 27 9 26 27 9 26 27 1 13 30 1 13 30 1 13 30 39 40 41 39 40 41 39 40 41 7 9 25 7 9 25 7 9 25 15 33 34 15 33 34 15 33 34 14 17 18 14 17 18 14 17 18 8 28 29 8 28 29 8 28 29 15 19 15 19 15 19 20 42 43 20 42 43 20 42 43 44 45 46 44 45 46 44 45 46 6 28 29 6 28 29 6 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.21279999999985 AuxInfo=1/0/N:22,18,16,12,15,11,13,9,20,8,17,19,5,14,3,6,21,10,7,4,2,1/CRV:12.3,14.3,17.3,21.1/rA:52OO1CCCCCCCCCCCC3CCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s4;s6s8;s1s4;s3;s5;s10s11;s7;s12s14;s4;s7;s7;s14;s17;s2s19s20;s19;s3;s5;s6;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s20;s20;s1;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7104913 0.1547813 0.1387316 -9.91578 -9.90499 -9.90449 -9.90161 -9.89958 -9.89911 -9.89708 -9.89681 -9.89471 -9.89412 -9.89320 -9.89251 -9.88890 -9.88651 -9.88278 -9.88137 -9.87703 -0.96478 -0.93377 -0.80061 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0.03431 -0.02260 0.04602 -0.05643 0.14786 0.17365 0.13858 0.10809 0.01973 -0.00473 -0.01414 0.10395 -0.20413 0.02494 0.06203 0.15606 0.04498 0.18734 -0.04026 0.04009 0.15226 -0.14699 -0.04567 0.19564 0.19308 -0.03359 0.09715 -0.10623 0.09483 -0.13926 0.23060 -0.03565 -0.30734 -0.35064 -0.05461 0.07443 0.09033 -0.32209 0.09031 -0.58450 0.06368 0.47996 0.52902 -0.22655 -0.31543 0.21850 -0.05549 0.06292 -0.32263 -0.18073 -0.31383 0.43554 -0.25827 0.10418 -0.16419 -0.05600 -0.10665 -0.03114 0.02911 0.02207 0.03607 -0.03030 -0.02055 -0.02843 -0.00462 0.01417 -0.00280 -0.00065 0.00153 -0.00145 0.00247 0.00059 0.00072 -0.00266 0.00279 -0.00035 0.00029 0.00133 0.00051 0.00008 -0.00002 0.00118 -0.00159 0.00120 0.00579 0.00013 -0.00154 -0.00002 -0.00013 0.00031 0.00013 0.00001 0.00169 0.00022 0.00020 -0.00095 0.00045 0.00034 0.00029 0.00010 0.00002 0.00013 0.00007 0.00014 -0.00008 0.00004 0.00008 -0.00005 0.00299 0.00123 -0.00032 -0.00662 0.00357 -0.00316 0.00061 -0.00118 -0.00061 -0.00005 -0.00092 -0.00281 0.01966 0.00829 0.01171 -0.00729 -0.01790 -0.00291 -0.01941 -0.01094 0.01032 0.00244 0.00233 0.00949 -0.01939 -0.00811 -0.02179 0.00638 -0.02001 0.00836 -0.00537 -0.06058 -0.05164 -0.04818 -0.00048 0.06140 -0.03139 -0.06168 0.03421 -0.05618 0.00641 0.05272 0.02753 0.02402 -0.04414 -0.00275 0.03695 0.03174 0.03152 0.01508 -0.00033 -0.01584 -0.00399 -0.00245 0.00554 -0.00574 -0.00478 0.01434 0.01982 0.10405 -0.02863 -0.01044 -0.03001 0.32607 -0.05530 -0.19505 0.16623 -0.16806 0.13955 -0.21100 -0.34910 0.05566 -0.19351 0.35336 -0.08798 -0.35686 0.15285 0.03481 -0.28516 0.09795 0.34889 -0.51281 -0.10026 0.03470 -0.10918 -0.43227 -0.17061 -0.74628 0.35626 0.25243 -0.30541 0.10142 0.11721 0.19996 0.36298 -0.58933 1.11659 -0.16548 -0.10995 0.43937 0.12754 -0.36141 -0.16694 0.26239 0.56061 0.39955 -0.12661 -0.48876 0.06052 0.05306 -0.06941 -0.15272 0.20497 -0.14187 0.07361 -0.23577 0.19163 0.07646 0.28643 -0.00725 0.16164 0.18643 -0.37529 0.23650 -0.11233 -0.27785 0.01629 -0.28312 0.41401 -0.33698 0.25891 0.28424 -0.00373 0.45565 0.01195 0.06081 -0.07420 0.08799 -0.17809 -0.07051 0.15120 0.19843 -0.15804 0.05616 -0.14509 -0.32775 -0.32100 -0.07109 0.14953 0.63885 -0.21437 0.40472 -0.43603 -0.08535 -0.05935 -0.32161 -0.02728 -0.07318 -0.31618 -0.08606 0.06333 0.08021 -0.24620 0.30239 0.14934 -0.02999 -0.17034 0.04016 -0.21881 -0.04448 0.03113 -0.05411 -0.09514 -0.05199 -0.06337 -0.37445 0.33144 0.40483 0.32991 0.00215 -0.25567 -0.05836 -0.02730 -0.41022 0.66750 0.01461 -0.26599 -0.95975 -0.33397 -1.17753 0.15556 -0.01976 -0.44011 0.47199 0.20252 -0.54050 -0.58906 0.05320 -0.33161 -0.30272 -0.26253 -0.01173 -0.23665 0.03289 0.46794 0.54747 -0.05886 -0.26313 0.01242 0.75228 -0.09187 1.11880 0.01568 -0.92489 -1.14581 0.56800 0.85666 -0.70898 0.08310 -0.21435 0.29132 0.06219 -0.10091 -1.06673 0.48796 0.19123 0.05016 -0.27753 0.22299 0.06103 -0.00150 -0.00241 0.03143 0.01851 -0.01942 0.04020 -0.00958 -0.05879 0.01096 0.02601 -0.03415 0.00987 -0.01475 0.00092 -0.02582 0.04953 -0.08390 0.01677 0.00094 -0.01460 0.00727 -0.00199 -0.00024 -0.00727 0.01283 0.00884 -0.09566 -0.00005 -0.00770 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 2.2990 -0.5292 -1.4076 2.7472 -180.1611 -125.7919 -133.1918 -4.7848 9.2682 0.5026 -33.7795 20.5897 13.1898 -4.7848 9.2682 0.5026 39.8649 -9.0754 12.0890 1.4968 -3.6658 -45.7385 1.7842 1.7655 3.0950 0.1021 -10202.4936 -1691.0569 -655.4722 -141.4175 257.9039 -29.5859 7.5196 16.6343 -3.9896 -1479.8545 -1475.1791 -392.4585 30.9855 -8.0839 10.6835 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:22,18,16,12,15,11,13,9,20,8,17,19,5,14,3,6,21,10,7,4,2,1/CRV:12.3,14.3,17.3,21.1/rA:52OO1CCCCCCCCCCCC3CCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s4;s6s8;s1s4;s3;s5;s10s11;s7;s12s14;s4;s7;s7;s14;s17;s2s19s20;s19;s3;s5;s6;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s20;s20;s1;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6813883 0.1509829 0.1358486 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= 269 269 269 269 269 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 92358 LenC2= 16572 LenP2D= 52761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 7.31D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 270 270 270 270 270 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -928.779019089556 -928.892378239790 -0.113359150233 -929.228304049293 -0.335925809503 -929.261148025796 -0.032843976503 -929.300112545235 -0.038964519440 -929.302882459638 -0.002769914403 -929.303189665680 -0.000307206042 -929.303248506801 -0.000058841121 -929.303251114101 -0.000002607301 -929.303620706679 -0.000369592578 -929.303621677467 -0.000000970788 -929.303621488481 0.000000188987 -929.303621760382 -0.000000271902 -929.303621783611 -0.000000023229 -929.303621784382 -0.000000000771 -929.303621784661 -0.000000000278 -929.303621784638 0.000000000023 -929.303621785 17 9.253308309074e+02 -6.122948830479e+03 2.287669200925e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188564. IVT= 257214 IEndB= 257214 NGot= 939524096 MDV= 165429413 LenX= 165429413 LenY= 165350572 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.04512357e-01 -2.08197602e-01 -5.53787009e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 8 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 1 1 1 1 0.023431821 -0.000991853 -0.008956289 -0.073292728 0.009161273 0.032060343 0.000498094 -0.002700469 -0.005236143 0.000854833 0.003897418 0.016778922 0.001251491 0.003592925 0.008478949 0.001263006 0.001506237 -0.003682320 -0.003272034 -0.004874270 0.010218782 0.002452458 -0.001930910 0.001119365 -0.002203288 -0.008549787 0.000825169 -0.002473623 0.003139392 -0.001647252 -0.003750588 0.006444103 -0.000243305 0.005403809 0.002878936 -0.004539633 0.004554422 0.006601344 0.002824713 0.018974519 -0.003165076 -0.004992242 -0.006145471 0.013027906 -0.002347269 0.000420043 0.008755071 -0.005007205 0.004159950 -0.004650019 -0.000979198 0.001841063 -0.001736262 -0.005693954 -0.023550268 -0.001190492 0.009911421 -0.002396808 -0.011823649 -0.000288572 0.063453254 -0.012215031 -0.028639695 -0.007119386 0.011549694 0.007159517 0.001330852 -0.002515045 -0.004231886 -0.001206023 0.003811711 0.006076097 0.000784502 0.000738554 -0.003690285 -0.000499401 0.002648946 0.002095734 0.000905679 -0.003982931 -0.001394029 0.000737213 0.000422956 0.001294021 0.000545269 0.000303965 0.000027174 -0.007983125 0.002053199 0.003676103 -0.001197696 0.002811415 0.000747645 -0.000779508 -0.000879520 -0.003008714 0.000014957 0.000213664 -0.001250957 -0.000220265 -0.002197495 0.001785306 -0.000629402 -0.003073383 0.001498557 0.000018358 0.001068024 0.002625266 0.002909155 -0.000000601 0.000000909 0.001899082 -0.005384872 -0.002449570 0.002108035 0.001848900 -0.001789165 0.002239019 -0.007429076 -0.000866070 -0.002021948 -0.002494957 -0.002879095 -0.000317778 0.002005019 -0.000080985 -0.000316774 0.000966052 -0.001193172 0.001765876 0.003022855 -0.003958002 0.001692266 -0.005618306 -0.000693356 -0.004889828 0.000543719 -0.002249543 -0.000670828 0.003920616 0.000160289 0.001400841 0.001764852 -0.000890238 -0.001188631 -0.014685189 -0.000348490 0.000762606 0.003557075 0.000109515 0.000549537 -0.002954035 -0.001257911 -0.002096610 0.002787407 -0.004989250 0.073292728 0.009999179 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -929.320216458876 -929.320232692909 -0.000016234033 -929.320231536620 0.000001156289 -929.320232839559 -0.000001302939 -929.320232882657 -0.000000043098 -929.320232887301 -0.000000004644 -929.320232888248 -0.000000000947 -929.320232888299 -0.000000000051 -929.320232888283 0.000000000016 -929.320232888 9 9.244069308712e+02 -6.076982120184e+03 2.265257996097e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188564. IVT= 257214 IEndB= 257214 NGot= 939524096 MDV= 165429413 LenX= 165429413 LenY= 165350572 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.758203 -18.737876 -9.971779 -9.945379 -9.926992 -9.924003 -9.910426 -9.908321 -9.906459 -9.902935 -9.902700 -9.899837 -9.899644 -9.898933 -9.897947 -9.897726 -9.896626 -9.893571 -9.892741 -9.889517 -9.880331 -9.879359 -0.930337 -0.925224 -0.795079 -0.774698 -0.729145 -0.725781 -0.702807 -0.680488 -0.668330 -0.648483 -0.621086 -0.617144 -0.607617 -0.600059 -0.571291 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0.318448 0.321526 0.329385 0.335428 0.343099 0.348027 0.352606 0.358134 0.361243 0.366620 0.371507 0.377267 0.379488 0.386003 0.395030 0.404094 0.408685 0.414712 0.420037 0.435513 0.440654 0.445373 0.452468 0.453608 0.460180 0.461841 0.477200 0.483030 0.493420 0.496840 0.503994 0.515479 0.524898 0.528898 0.535858 0.545234 0.550933 0.561234 0.563918 0.573906 0.585685 0.589952 0.595883 0.607445 0.612473 0.623363 0.639159 0.658936 0.667920 0.687038 0.706827 0.729667 0.755869 0.782520 0.798719 0.806466 0.826939 0.834234 0.840582 0.851755 0.867846 0.882200 0.893337 0.899819 0.907036 0.924591 0.943934 0.952534 0.955937 0.957917 0.972478 0.982474 0.999488 1.006879 1.020178 1.022156 1.032919 1.053986 1.065949 1.079391 1.084034 1.091632 1.097317 1.110802 1.125529 1.126491 1.130435 1.148508 1.151457 1.168940 1.172694 1.179597 1.188449 1.194269 1.210702 1.231743 1.246568 1.247772 1.249493 1.276623 1.300322 1.306758 1.325901 1.338354 1.362891 1.383265 1.410605 1.438831 1.453954 1.481816 1.542392 1.632526 1.646504 1.709953 1.805994 22.385635 22.480504 22.570122 22.592610 22.600895 22.606650 22.619531 22.633266 22.637408 22.651636 22.656605 22.676556 22.684090 22.692888 22.702067 22.714027 22.741641 22.755467 22.791136 22.797866 41.559994 41.570139 29.117834 29.117182 15.955747 15.959456 15.958470 15.954560 15.954259 15.957924 15.957833 15.955526 15.956778 15.956641 15.956471 15.956860 15.957075 15.955013 15.956710 15.955701 15.957596 15.957162 15.955596 15.955866 2.610267 2.527793 1.307856 1.378490 1.425606 1.368125 1.402385 1.490741 1.460269 1.442413 1.442635 1.444743 1.400782 1.456363 1.385622 1.363789 1.467957 1.484712 1.389699 1.290909 1.367998 1.319385 1.055540 1.044484 1.088179 1.095593 1.131475 1.019651 1.291775 1.064443 1.221729 1.112854 1.194644 1.115162 1.228014 1.192346 1.243324 1.248512 1.262634 1.180498 1.247813 1.278944 1.459848 1.301002 1.432894 1.311725 1.370553 1.522512 1.275204 1.360827 1.276025 1.407132 1.379443 1.314423 1.262546 1.589299 1.635131 1.526406 1.672826 1.875123 2.318134 1.813228 1.661252 1.386908 1.128570 1.106235 1.182957 1.131477 1.156062 1.136711 1.173324 1.114435 1.080418 1.207126 1.107876 1.190770 1.254456 1.207591 1.216112 1.197407 1.237720 1.140064 1.362740 1.249311 1.318127 1.308906 1.182378 1.177104 1.241654 1.330988 1.084734 1.309677 1.264612 1.477760 1.251990 1.448045 1.293081 1.460152 1.331420 1.377589 1.290724 1.298820 1.437877 1.363488 1.421937 1.435024 1.337717 1.506431 1.553341 1.528865 1.353346 1.505318 1.642130 1.688755 1.600908 1.620517 1.388874 1.514490 1.660219 1.329685 1.550306 1.607005 1.533962 2.026919 1.656062 2.119734 2.052027 1.950775 2.038354 1.906102 1.767471 1.689374 1.871178 2.013035 2.051963 2.246406 2.300109 2.266686 2.248157 2.253463 2.065631 1.772881 2.343732 2.333328 2.277804 2.188354 2.175460 2.084252 2.055601 1.864013 1.995482 2.203272 2.220640 2.252499 2.001905 2.310058 2.451375 1.978720 2.228968 2.381848 2.349102 2.098559 2.104503 2.213802 1.943451 1.939035 2.099405 1.977876 2.054491 2.007883 2.245879 2.160203 2.166766 2.096335 2.374612 2.485213 2.375526 2.415946 2.488064 2.458854 2.674644 2.593966 2.922373 2.611681 2.679626 2.709023 2.983539 2.829173 2.976261 3.078397 2.853173 2.881279 2.876330 3.013728 3.073543 2.980475 2.939339 2.871200 2.922555 2.837588 2.835835 2.828825 2.814757 2.705323 2.806129 2.718783 2.758658 2.762739 2.625842 2.676730 2.751386 2.751195 2.719577 2.710355 2.908148 2.841376 2.791150 2.816687 2.756889 2.737351 2.806716 2.729626 3.078905 2.800341 3.034598 2.780623 2.821480 2.919013 2.883513 3.161791 3.098051 3.080768 3.469432 3.296297 5.110239 5.006791 57.418670 57.419150 57.412779 57.414646 57.404979 57.412154 57.404162 57.398350 57.400426 57.388186 57.407260 57.385005 57.393958 57.390062 57.374002 57.386287 57.399992 57.394352 57.405724 57.401737 105.844791 105.843216 9.244069308712D+02 PT7400.900S 2017-12-16T02:15:22.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13229 0.85948 0.94289 0.90709 1.14043 1.03854 1.28481 0.41197 0.24735 0.47575 1.13244 0.85922 0.97287 0.83841 1.07330 1.35442 0.97993 0.22159 0.43475 0.31829 1.17433 0.81391 0.71633 0.62290 0.87525 0.85249 0.88896 0.05588 0.03586 0.13198 1.17434 0.81387 0.72117 0.49764 0.86208 0.86861 0.85664 -0.03704 -0.00039 -0.13776 1.17428 0.81392 0.71726 0.59427 0.87263 0.86527 0.89302 0.03471 0.03585 0.08215 1.17435 0.81392 0.71754 0.61109 0.85488 0.86707 0.88640 -0.00248 0.04915 0.16204 1.17431 0.81373 0.71508 0.60590 0.87259 0.86170 0.85816 0.00551 -0.06718 -0.09888 1.17428 0.81408 0.71985 0.66505 0.87043 0.89587 0.90116 0.11703 0.17023 0.22810 1.17424 0.81409 0.71664 0.67103 0.87081 0.88735 0.91566 0.09469 0.17863 0.20646 1.17446 0.81394 0.74038 0.59289 0.78439 0.86551 0.89194 0.06214 0.09752 0.17479 1.17426 0.81417 0.72025 0.64637 0.85598 0.90096 0.91657 0.08843 0.18780 0.26077 1.17426 0.81413 0.72032 0.65903 0.86948 0.89559 0.90721 0.07218 0.17183 0.22029 1.17428 0.81416 0.72356 0.62250 0.89083 0.85572 0.92312 0.13157 0.09894 0.21784 1.17443 0.81363 0.75357 0.40749 0.92625 0.89623 0.73918 -0.12586 -0.14235 0.13747 1.17420 0.81408 0.71644 0.69192 0.89327 0.89898 0.90409 0.14536 0.16866 0.23425 1.17418 0.81423 0.72096 0.71941 0.93293 0.92275 0.87705 0.26008 0.26076 0.15409 1.17427 0.81413 0.72000 0.65738 0.86628 0.89924 0.90344 0.05946 0.20452 0.21223 1.17420 0.81417 0.72193 0.72679 0.93106 0.92583 0.87187 0.26476 0.24741 0.15701 1.17433 0.81376 0.74448 0.48743 0.91859 0.89410 0.80021 -0.00229 -0.02580 0.20473 1.17421 0.81409 0.72124 0.66732 0.88663 0.89020 0.92177 0.10719 0.16190 0.24022 1.17455 0.81371 0.79107 0.34058 0.84581 0.94264 0.70945 0.08048 0.08891 0.14314 1.17413 0.81428 0.72078 0.72351 0.93193 0.88955 0.93172 0.22312 0.17837 0.24696 0.51372 0.26292 0.51623 0.26193 0.51284 0.25887 0.51564 0.26904 0.51740 0.28529 0.51761 0.25745 0.51780 0.25454 0.52108 0.24837 0.51872 0.26305 0.51754 0.25662 0.51665 0.25530 0.51452 0.26477 0.50923 0.25164 0.51766 0.26222 0.51019 0.25825 0.51285 0.25675 0.51275 0.22636 0.51678 0.27455 0.51775 0.25762 0.51401 0.26254 0.51640 0.26310 0.51678 0.26074 0.51628 0.25403 0.51537 0.24679 0.50816 0.24786 0.50903 0.25887 0.49862 0.17040 0.51462 0.27080 0.50466 0.22332 0.51089 0.25428 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 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 H H H H -0.440611 -0.185219 -0.167898 0.380824 -0.083368 -0.133961 0.259081 -0.556084 -0.529616 -0.197966 -0.565565 -0.504324 -0.452508 0.419966 -0.641249 -0.836446 -0.510947 -0.835021 -0.009539 -0.584760 0.069654 -0.834348 0.223358 0.221840 0.228288 0.215320 0.197308 0.224947 0.227657 0.230548 0.218227 0.225833 0.228042 0.220705 0.239128 0.220120 0.231560 0.230395 0.260886 0.208669 0.224630 0.223443 0.220494 0.222484 0.229694 0.237840 0.243980 0.232100 0.330976 0.214584 0.272019 0.234827 0.00000 -9.92400 -9.91043 -9.90832 -9.90646 -9.90294 -9.90270 -9.89984 -9.89964 -9.89893 -9.89795 -9.89773 -9.89663 -9.89357 -9.89274 -9.88952 -9.88033 -9.87936 -0.93034 -0.92522 -0.79508 -0.77470 -0.72914 -0.72578 -0.70281 -0.68049 -0.66833 -0.64848 -0.62109 -0.61714 -0.60762 -0.60006 -0.57129 -0.54667 -0.53595 -0.51204 -0.49755 -0.49161 -0.47911 -0.45735 -0.44193 -0.43278 -0.42929 -0.42342 -0.41032 -0.40381 -0.39496 -0.38777 -0.38224 -0.37483 -0.37103 -0.36442 -0.35570 -0.35424 -0.35074 -0.34780 -0.33962 -0.33603 -0.33432 -0.33384 -0.32311 -0.31732 -0.31524 -0.31356 -0.30895 -0.30332 -0.29859 -0.29539 -0.29045 -0.28796 -0.27814 -0.27320 -0.27157 -0.26344 -0.25507 -0.24466 -0.21607 -0.21090 -0.18625 -0.08196 0.01991 0.03182 0.06443 0.06702 0.07591 0.07908 0.08737 0.09341 0.09525 0.09760 0.10501 0.10926 0.11061 0.11654 0.12181 0.12457 0.12948 0.13193 0.13392 0.13734 0.13953 0.14682 0.14962 0.15288 0.15563 0.15940 0.16042 0.16970 0.17279 0.17419 0.17908 0.18361 0.18581 0.18875 0.19120 0.19855 0.19917 0.20525 0.21014 0.21511 0.21799 0.21871 0.22333 0.23136 0.23531 0.23907 0.24631 0.24734 0.25210 0.25793 0.26283 0.27241 0.27341 0.28343 0.28600 0.29579 0.29801 0.30472 0.31327 0.31845 0.32153 0.32939 0.33543 0.34310 0.34803 0.35261 0.35813 0.36124 0.36662 0.37151 0.37727 0.37949 0.38600 0.39503 0.40409 0.40869 0.41471 0.42004 0.43551 0.44065 0.44537 0.45247 0.45361 0.46018 0.46184 0.47720 0.48303 0.49342 0.49684 0.50399 0.51548 0.52490 0.52890 0.53586 0.54523 0.55093 0.56123 0.56392 0.57391 0.58568 0.58995 0.59588 0.60744 0.61247 0.62336 0.63916 0.65894 0.66792 0.68704 0.70683 0.72967 0.75587 0.78252 0.79872 0.80647 0.82694 0.83423 0.84058 0.85175 0.86785 0.88220 0.89334 0.89982 0.90704 0.92459 0.94393 0.95253 0.95594 0.95792 0.97248 0.98247 0.99949 1.00688 1.02018 1.02216 1.03292 1.05399 1.06595 1.07939 1.08403 1.09163 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5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13236 0.85940 0.94673 0.91801 1.11659 1.02289 1.29481 0.40882 0.25037 0.49153 1.13254 0.85915 0.97548 0.86579 1.04494 1.34713 0.97183 0.24524 0.45326 0.33854 1.17434 0.81392 0.71600 0.62244 0.87060 0.85230 0.89047 0.04922 0.03668 0.13211 1.17437 0.81389 0.71958 0.50982 0.85996 0.86182 0.85347 -0.05284 -0.02202 -0.10371 1.17430 0.81393 0.71701 0.60930 0.86748 0.86017 0.89730 0.02998 0.02944 0.12543 1.17438 0.81393 0.71716 0.62981 0.84497 0.86263 0.88826 -0.00403 0.04734 0.13238 1.17437 0.81375 0.71409 0.62486 0.86211 0.85550 0.85133 0.00633 -0.06701 -0.08450 1.17430 0.81410 0.71908 0.66882 0.86489 0.89468 0.89495 0.12844 0.16226 0.20265 1.17426 0.81411 0.71759 0.66754 0.86506 0.88446 0.91355 0.10650 0.17567 0.21487 1.17449 0.81392 0.73597 0.61004 0.76878 0.83837 0.91664 0.05586 0.07807 0.20104 1.17429 0.81418 0.71961 0.64868 0.84572 0.89622 0.91433 0.09106 0.18442 0.25175 1.17429 0.81414 0.72113 0.65529 0.85962 0.89327 0.90722 0.06502 0.16661 0.22339 1.17429 0.81418 0.72265 0.62816 0.88396 0.85565 0.91898 0.13469 0.11209 0.21552 1.17450 0.81368 0.75301 0.46734 0.90076 0.89193 0.73511 -0.10418 -0.15144 0.12058 1.17422 0.81408 0.71649 0.71251 0.88666 0.89878 0.90357 0.14666 0.17019 0.21944 1.17422 0.81425 0.72059 0.72407 0.92297 0.92353 0.86882 0.22507 0.26713 0.15857 1.17428 0.81415 0.72010 0.66088 0.86119 0.89745 0.90538 0.06264 0.19494 0.20660 1.17424 0.81419 0.72101 0.73469 0.92537 0.91978 0.86226 0.25858 0.24744 0.15699 1.17440 0.81381 0.74426 0.51276 0.89583 0.88688 0.79584 -0.01424 -0.02972 0.20129 1.17423 0.81410 0.72190 0.66566 0.88035 0.88581 0.92376 0.10595 0.16288 0.23393 1.17464 0.81376 0.78949 0.37792 0.83243 0.93074 0.69222 0.06866 0.09252 0.16122 1.17417 0.81429 0.71973 0.73381 0.93600 0.87829 0.92196 0.24901 0.18713 0.22732 0.51568 0.27033 0.51798 0.24490 0.51391 0.28192 0.51333 0.28667 0.51435 0.28856 0.51691 0.26564 0.51775 0.25586 0.51782 0.27994 0.51703 0.26898 0.51569 0.25843 0.51617 0.25799 0.51349 0.27249 0.51108 0.24969 0.51582 0.26737 0.51003 0.26524 0.51653 0.23116 0.51313 0.25423 0.50943 0.26320 0.51439 0.27020 0.51368 0.26736 0.51617 0.26762 0.51326 0.26510 0.51232 0.26165 0.51178 0.25517 0.50896 0.24456 0.50826 0.26117 0.49109 0.17740 0.50957 0.26894 0.50418 0.21518 0.50836 0.26334 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 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 H H H H -0.441526 -0.233916 -0.158077 0.385661 -0.124344 -0.106831 0.249191 -0.524165 -0.533614 -0.193167 -0.540279 -0.479976 -0.460163 0.398709 -0.642620 -0.799206 -0.497606 -0.814551 0.018887 -0.568591 0.066386 -0.841712 0.213986 0.237125 0.204167 0.199995 0.197090 0.217451 0.226389 0.202242 0.213991 0.225878 0.225844 0.214024 0.239229 0.216805 0.224727 0.252311 0.232638 0.227365 0.215415 0.218951 0.216201 0.221637 0.226027 0.233053 0.246471 0.230563 0.331503 0.221496 0.280636 0.228297 0.00000 1.15735928e+00 -1.58209536e-01 -3.94332424e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9417 -0.4021 -1.0023 3.1337 -182.4028 -125.3548 -132.9804 -4.2224 12.3491 -1.4311 -35.4901 21.5579 13.9323 -4.2224 12.3491 -1.4311 78.6461 -8.2124 11.3197 1.9136 -2.7853 -36.3066 8.2526 1.0043 7.5435 -11.5669 -10478.1365 -1720.7095 -704.7051 -142.5546 351.9168 -32.3121 -10.8014 30.2207 -12.1546 -1504.3713 -1510.0967 -400.1509 -28.4858 23.7266 3.0901 0 -929.3202329 3.938E-9 3.472E-5 -26.3860486,16.0277468,10.3583018,-3.1392202,9.1812608,-1.0639912 C01 [X(C20H30O2)] 1.1573593 -0.1582095 -0.3943324 @ 0.000015677 0.000041290 0.000105064 -0.000012677 -0.000034344 0.000058430 -0.000009098 0.000068158 0.000075732 0.000094294 0.000039755 0.000011868 0.000025332 -0.000000923 -0.000042461 -0.000051429 0.000022748 0.000004198 -0.000007154 0.000022386 0.000000887 -0.000026489 0.000022266 0.000017305 0.000039318 0.000006980 0.000006968 -0.000104907 0.000021572 -0.000030713 -0.000031744 -0.000049033 -0.000054550 -0.000048737 0.000009909 -0.000013400 0.000031515 -0.000041456 0.000008013 0.000064421 -0.000012843 -0.000031344 0.000009516 -0.000055377 -0.000026530 0.000011704 0.000000917 -0.000002364 0.000010815 -0.000015184 -0.000005079 0.000001120 -0.000034562 -0.000032452 -0.000061083 -0.000057461 0.000123216 0.000007813 0.000042718 0.000046229 0.000017071 0.000037303 -0.000193027 -0.000003801 -0.000026156 -0.000110869 -0.000004642 -0.000011874 -0.000014564 -0.000020593 -0.000005790 0.000019345 0.000008741 -0.000002187 -0.000015624 0.000001510 -0.000010222 0.000005850 0.000006891 -0.000007470 0.000022028 0.000014409 -0.000012186 0.000033856 0.000008584 -0.000007796 0.000015820 0.000046593 0.000031471 0.000021723 -0.000012418 0.000015621 -0.000000993 0.000008567 0.000005968 -0.000024611 0.000001054 -0.000003426 -0.000006130 -0.000008779 0.000011933 -0.000014539 -0.000011568 0.000041937 -0.000004654 -0.000014292 0.000020580 -0.000011772 -0.000011367 0.000004503 -0.000010496 -0.000018537 0.000009278 -0.000013236 0.000000769 0.000015725 0.000004723 -0.000001711 0.000006549 0.000014793 0.000024799 0.000011283 0.000004516 0.000005086 -0.000020401 0.000013170 0.000014558 -0.000014201 0.000019047 0.000005050 -0.000009867 0.000008474 -0.000007989 0.000007214 0.000017161 0.000012083 -0.000022169 0.000016260 0.000008165 -0.000032566 0.000008315 -0.000005268 -0.000043407 0.000021310 -0.000004646 0.000035415 -0.000050152 -0.000009641 -0.000010954 0.000016465 -0.000012475 -0.000000033 -0.000016891 0.000005594 -0.000011593 0.000005685 272.21279999999985 AuxInfo=1/0/N:22,18,16,12,15,11,13,9,20,8,17,19,5,14,3,6,21,10,7,4,2,1/CRV:12.3,14.3,17.3,21.1/rA:52OO1CCCCCCCCCCCC3CCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s4;s6s8;s1s4;s3;s5;s10s11;s7;s12s14;s4;s7;s7;s14;s17;s2s19s20;s19;s3;s5;s6;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s20;s20;s1;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000236536 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C20H30O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:22,18,16,12,15,11,13,9,20,8,17,19,5,14,3,6,21,10,7,4,2,1/CRV:12.3,14.3,17.3,21.1/rA:52OO1CCCCCCCCCCCC3CCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s4;s6s8;s1s4;s3;s5;s10s11;s7;s12s14;s4;s7;s7;s14;s17;s2s19s20;s19;s3;s5;s6;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s20;s20;s1;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29738.inp" -scrdir="/scratch/" chk=000236536-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000236536 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 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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| 0.000194 0.000041 0.031010 0.006273 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.986638e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1957.9969755159 280 648 280 83 83 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 C20H30O2 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 0 272.21279999999985 AuxInfo=1/0/N:22,18,16,12,15,11,13,9,20,8,17,19,5,14,3,6,21,10,7,4,2,1/CRV:12.3,14.3,17.3,21.1/rA:52OO1CCCCCCCCCCCC3CCCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s4;s6s8;s1s4;s3;s5;s10s11;s7;s12s14;s4;s7;s7;s14;s17;s2s19s20;s19;s3;s5;s6;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s17;s18;s18;s18;s20;s20;s1;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6813883 0.1509829 0.1358486 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 92358 LenC2= 16572 LenP2D= 52761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 7.31D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 270 270 270 270 270 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -928.814326382408 -928.892802244301 -0.078475861893 -929.183123449985 -0.290321205684 -925.756141612369 3.426981837616 -928.930837051159 -3.174695438790 -929.304009958410 -0.373172907251 -929.318270357192 -0.014260398782 -929.319523507539 -0.001253150348 -929.319577915037 -0.000054407498 -929.319583922762 -0.000006007725 -929.320278237207 -0.000694314444 -929.320279118507 -0.000000881300 -929.320278942922 0.000000175585 -929.320279513783 -0.000000570861 -929.320279533886 -0.000000020103 -929.320279535463 -0.000000001577 -929.320279535637 -0.000000000174 -929.320279535722 -0.000000000085 -929.320279535719 0.000000000003 -929.320279536 19 9.244067094833e+02 -6.076981906356e+03 2.265257941821e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189036. IVT= 257686 IEndB= 257686 NGot= 939524096 MDV= 165428941 LenX= 165428941 LenY= 165350100 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523292 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784946407. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 4.07D+02 1.10D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 2.08D+02 3.61D+00. 156 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 1.70D-01 2.85D-02. 156 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 8.40D-05 8.25D-04. 70 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 5.23D-09 5.55D-06. 3 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 4.23D-13 7.94D-08. 1 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 6.87D-16 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.50D-14 Solved reduced A of dimension 698 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.769 -1.652 202.100 -13.294 1.203 164.148 445.509 -9.274 333.399 -54.495 4.910 317.308 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7263.500S 2017-12-16T02:46:00.000+01:00 -18.75821 -18.73788 -9.97178 -9.94538 -9.92699 -9.92401 -9.91043 -9.90832 -9.90646 -9.90294 -9.90270 -9.89984 -9.89965 -9.89894 -9.89795 -9.89773 -9.89663 -9.89357 -9.89274 -9.88952 -9.88033 -9.87936 -0.93034 -0.92523 -0.79508 -0.77470 -0.72915 -0.72578 -0.70281 -0.68049 -0.66833 -0.64848 -0.62109 -0.61714 -0.60762 -0.60006 -0.57129 -0.54667 -0.53595 -0.51205 -0.49755 -0.49161 -0.47911 -0.45735 -0.44193 -0.43278 -0.42929 -0.42342 -0.41033 -0.40381 -0.39496 -0.38777 -0.38224 -0.37483 -0.37103 -0.36442 -0.35570 -0.35424 -0.35074 -0.34780 -0.33962 -0.33603 -0.33432 -0.33384 -0.32312 -0.31732 -0.31524 -0.31356 -0.30895 -0.30332 -0.29859 -0.29539 -0.29045 -0.28796 -0.27814 -0.27320 -0.27157 -0.26344 -0.25507 -0.24466 -0.21607 -0.21090 -0.18625 -0.08196 0.01991 0.03182 0.06442 0.06702 0.07590 0.07908 0.08737 0.09341 0.09525 0.09760 0.10501 0.10926 0.11061 0.11654 0.12181 0.12457 0.12948 0.13193 0.13391 0.13734 0.13953 0.14682 0.14962 0.15288 0.15562 0.15940 0.16042 0.16970 0.17279 0.17419 0.17908 0.18360 0.18581 0.18875 0.19120 0.19855 0.19917 0.20525 0.21014 0.21511 0.21799 0.21871 0.22333 0.23136 0.23531 0.23907 0.24631 0.24734 0.25210 0.25793 0.26283 0.27240 0.27341 0.28343 0.28600 0.29578 0.29801 0.30472 0.31327 0.31845 0.32153 0.32938 0.33543 0.34310 0.34803 0.35260 0.35813 0.36124 0.36662 0.37150 0.37727 0.37949 0.38600 0.39503 0.40409 0.40868 0.41471 0.42004 0.43551 0.44065 0.44537 0.45247 0.45361 0.46018 0.46184 0.47720 0.48303 0.49341 0.49684 0.50399 0.51547 0.52489 0.52890 0.53585 0.54523 0.55093 0.56123 0.56391 0.57390 0.58567 0.58994 0.59588 0.60744 0.61247 0.62335 0.63916 0.65893 0.66792 0.68704 0.70681 0.72966 0.75587 0.78252 0.79872 0.80647 0.82694 0.83423 0.84058 0.85175 0.86785 0.88220 0.89334 0.89982 0.90704 0.92459 0.94393 0.95253 0.95594 0.95792 0.97247 0.98247 0.99949 1.00688 1.02018 1.02216 1.03292 1.05399 1.06595 1.07939 1.08403 1.09163 1.09732 1.11080 1.12553 1.12649 1.13043 1.14851 1.15146 1.16894 1.17269 1.17960 1.18845 1.19427 1.21070 1.23174 1.24657 1.24777 1.24949 1.27662 1.30032 1.30675 1.32590 1.33835 1.36289 1.38327 1.41061 1.43883 1.45396 1.48182 1.54239 1.63253 1.64650 1.70995 1.80599 22.38563 22.48050 22.57012 22.59261 22.60089 22.60665 22.61953 22.63327 22.63741 22.65164 22.65660 22.67655 22.68409 22.69289 22.70207 22.71403 22.74164 22.75546 22.79113 22.79786 41.55999 41.57014 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 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 H H H H -0.441524 -0.233911 -0.158087 0.385608 -0.124428 -0.106916 0.249211 -0.524167 -0.533551 -0.193191 -0.540250 -0.479918 -0.460178 0.398609 -0.642618 -0.799171 -0.497593 -0.814495 0.018884 -0.568590 0.066378 -0.841706 0.213993 0.237167 0.204212 0.199999 0.197084 0.217447 0.226386 0.202253 0.213990 0.225876 0.225842 0.214022 0.239232 0.216808 0.224734 0.252311 0.232639 0.227365 0.215421 0.218955 0.216205 0.221629 0.226013 0.233046 0.246472 0.230568 0.331504 0.221496 0.280639 0.228296 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O C C C C C C C C C C C C C C C C C C C C -0.110019 -0.233911 0.055905 0.385608 0.112739 0.097297 0.249211 -0.127084 -0.089717 0.009061 -0.100385 -0.040054 -0.004138 0.398609 -0.165573 -0.123746 -0.062433 -0.133807 0.018884 -0.091550 0.066378 -0.111275 0.00000 -1.15949347e+00 -1.49652334e-01 3.91583036e-01 2.76768807e+02 -1.65225151e+00 2.02100143e+02 -1.32940632e+01 1.20337655e+00 1.64147984e+02 -13.4584 -7.2051 -0.0006 -0.0004 0.0002 8.9379 32.5287 47.0278 65.6260 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 32.1028 46.7906 63.5977 76.4007 90.2726 126.8725 136.9893 157.2771 170.0008 188.9701 195.6444 208.8836 223.1333 244.0107 259.4765 268.0278 284.4907 291.3753 294.1320 313.2391 330.0348 346.3959 363.2196 372.9229 390.7989 402.5656 430.8173 449.0345 459.5890 486.3137 495.5931 527.7811 535.6700 547.3948 569.2824 593.2494 623.5529 652.4481 684.4148 703.5685 715.9817 767.3699 805.7709 822.0344 825.9732 835.7066 854.4585 886.9347 901.8830 912.2538 920.6983 940.4530 954.4718 965.5838 978.8123 996.6291 1006.7610 1013.0365 1021.5974 1026.6037 1033.2153 1037.7612 1039.9071 1046.0963 1073.4454 1085.4796 1093.3718 1098.0346 1118.8117 1121.5397 1129.5269 1133.9135 1145.0169 1159.8273 1176.0913 1187.0679 1192.9692 1203.7281 1209.2853 1216.2448 1231.9209 1240.1685 1247.4404 1258.0332 1266.6906 1275.3753 1283.4909 1285.4696 1293.8201 1302.1902 1316.4080 1321.4730 1324.9117 1330.2164 1334.2427 1339.3763 1348.9057 1354.5770 1357.6494 1363.8613 1377.3178 1383.6876 1389.1830 1394.7707 1445.9507 1458.3633 1459.0618 1465.4879 1465.9427 1467.8518 1468.5059 1470.7830 1474.4710 1478.3287 1484.2377 1490.4470 1492.1377 1497.5500 1573.3415 1604.7054 2896.2568 2914.3064 2921.9353 2946.5690 2951.7559 2959.3042 2969.4899 2973.4631 2978.8625 2980.1946 2985.3402 2988.5741 2992.2460 2993.8825 3006.6125 3020.6129 3033.3774 3041.2922 3049.1352 3050.6538 3058.8505 3064.0049 3069.5075 3075.8908 3080.6058 3081.6108 3082.6122 3087.0959 3095.9178 3555.5971 5.4581 2.8097 1.4167 3.6470 3.6913 3.0928 2.2735 1.3153 1.1227 1.9658 1.8445 3.0147 3.2887 3.1676 2.4287 2.2800 1.8152 1.8452 2.0816 2.9124 2.7917 2.8071 2.2212 3.6632 3.0057 3.4549 3.3168 3.6259 3.2353 2.8137 2.9915 2.7425 2.5134 3.8732 2.9620 3.2499 2.7566 3.7258 3.0131 3.2285 2.3262 2.7780 2.1466 2.1463 1.8954 1.5943 2.0225 2.1494 2.0240 1.9547 1.6735 2.1032 2.0391 2.1915 2.1419 2.1986 2.2160 1.9420 2.0025 1.8289 1.9114 1.8438 1.7843 2.0391 2.7860 1.8309 2.1738 2.0049 2.1272 2.0545 1.8635 1.8655 2.2228 2.1024 1.5690 1.7894 1.8871 1.4204 1.9990 1.6849 1.1986 1.4544 1.3343 1.4097 1.6808 1.7466 1.4729 1.4439 1.3577 1.4387 2.4191 1.4298 1.4870 1.4358 1.3779 1.5100 1.4247 1.4255 1.6099 1.6604 1.3318 1.2137 1.2254 1.2364 1.0780 1.0755 1.0821 1.0864 1.0737 1.0894 1.0701 1.0679 1.0827 1.0587 1.0593 1.0828 1.0647 1.0553 9.8790 8.3112 1.0807 1.0808 1.0842 1.0596 1.0696 1.0742 1.0693 1.0647 1.0380 1.0621 1.0410 1.0540 1.0538 1.0565 1.0890 1.0622 1.0997 1.0997 1.0999 1.1017 1.0971 1.0954 1.0900 1.0989 1.0985 1.1028 1.0986 1.0991 1.0977 1.0660 0.0033 0.0036 0.0034 0.0125 0.0177 0.0293 0.0251 0.0192 0.0191 0.0414 0.0416 0.0775 0.0965 0.1111 0.0963 0.0965 0.0866 0.0923 0.1061 0.1684 0.1792 0.1985 0.1727 0.3002 0.2705 0.3299 0.3627 0.4308 0.4026 0.3921 0.4329 0.4501 0.4249 0.6838 0.5656 0.6739 0.6315 0.9345 0.8316 0.9416 0.7026 0.9638 0.8211 0.8545 0.7619 0.6560 0.8700 0.9962 0.9700 0.9584 0.8358 1.0960 1.0945 1.2038 1.2090 1.2867 1.3233 1.1742 1.2314 1.1356 1.2022 1.1699 1.1369 1.3147 1.8914 1.2710 1.5311 1.4242 1.5688 1.5226 1.4008 1.4132 1.7170 1.6663 1.2787 1.4856 1.5824 1.2126 1.7223 1.4685 1.0718 1.3180 1.2233 1.3145 1.5889 1.6739 1.4296 1.4058 1.3391 1.4373 2.4699 1.4711 1.5380 1.4969 1.4452 1.5959 1.5273 1.5411 1.7484 1.8197 1.4885 1.3691 1.3933 1.4172 1.3280 1.3477 1.3572 1.3746 1.3595 1.3829 1.3597 1.3610 1.3869 1.3632 1.3749 1.4172 1.3966 1.3945 14.4082 12.6096 5.3413 5.4085 5.4538 5.4201 5.4910 5.5428 5.5551 5.5465 5.4269 5.5579 5.4665 5.5463 5.5590 5.5794 5.7998 5.7099 5.9619 5.9928 6.0247 6.0407 6.0479 6.0592 6.0510 6.1258 6.1423 6.1701 6.1510 6.1717 6.1988 7.9401 2.5431 0.9656 1.8166 0.4488 2.8982 0.7642 0.2231 1.1727 0.2642 0.8241 1.2308 2.9252 0.4441 0.9684 10.4663 7.3172 38.1828 40.3632 66.6124 5.4515 0.3702 2.5117 0.0921 9.6240 3.4693 2.0822 0.0939 6.6270 3.6468 6.0293 0.5875 2.4973 1.8660 1.7709 2.4128 1.7175 1.4920 3.1511 1.9310 5.3626 0.3699 4.1564 0.1134 2.2608 8.3153 2.5562 8.0341 8.0384 3.6584 8.1316 4.6727 4.9156 14.2189 11.3935 4.6480 41.0398 47.0454 0.6218 10.0376 2.0595 13.3411 29.2559 9.1040 3.9029 10.7521 0.5164 4.3940 20.0245 10.9584 4.6851 7.8668 0.3878 6.0414 15.5610 6.5998 5.9335 7.6046 16.5451 2.9069 9.4049 22.6707 11.4659 1.4021 1.3706 3.2162 0.3038 1.9513 4.3769 12.7401 2.3389 44.2109 3.7994 8.7598 5.1572 3.2939 9.5855 1.0327 0.3622 8.1317 1.1268 9.2296 11.9574 32.0415 23.2777 16.4904 11.2501 9.4999 12.9659 8.0867 7.0896 3.9770 33.1839 6.3277 4.6375 1.6787 12.5885 8.0775 12.2298 251.7608 53.0945 3.8192 9.3132 56.5869 58.4153 12.9187 7.8840 40.9978 28.2381 27.4459 23.9762 26.4871 5.0080 19.1449 35.0139 64.1664 35.8645 42.6160 57.3222 34.5172 14.7528 22.9315 24.3937 28.8836 46.5462 22.4198 56.5913 26.7186 21.7258 2.9334 5.0970 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 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