Gaussian 09 GINC-KIMIK2027 CBGUSER 000299361 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 326.24029999999976 0 1 AuxInfo=1/0/N:25,26,21,23,22,24,11,8,17,19,18,20,9,12,10,7,5,15,16,6,13,14,4,2,3,1/E:(1,2)(3,4,5,6)(9,10,11,12)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,18.3,19.3,21.3,24.1/rA:51OO1ONCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s4s5;s5;s6;s4s9;s8;s4s11;s1s2;s3s13;s14;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25115.inp" -scrdir="/scratch/" chk=000299361.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 000299361 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 6 13 13 14 41 7 10 12 6 7 8 27 9 28 29 30 11 31 32 10 33 34 35 36 12 37 38 39 40 14 15 16 17 19 18 20 21 42 22 43 23 44 24 45 25 46 26 47 25 48 26 49 50 51 1.4805 1.3647 1.2073 1.4332 0.9911 1.4934 1.4946 1.4955 1.5413 1.5474 1.541 1.1154 1.5278 1.1129 1.1094 1.11 1.5352 1.108 1.1073 1.5412 1.107 1.113 1.1106 1.1134 1.5401 1.1053 1.1116 1.1128 1.1102 1.5526 1.5195 1.5227 1.4019 1.402 1.4015 1.4013 1.397 1.0932 1.3972 1.0922 1.3975 1.0928 1.3974 1.0928 1.3988 1.0888 1.3986 1.0888 1.3983 1.0885 1.3988 1.0891 1.0885 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 14 7 7 10 6 6 6 7 7 8 1 1 1 5 5 9 4 4 4 5 5 29 5 5 5 11 11 31 6 6 6 10 10 33 4 4 4 9 9 35 8 8 8 12 12 37 4 4 4 11 11 39 1 1 2 3 3 3 13 13 15 14 14 17 14 14 18 15 15 21 16 16 22 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 41 10 12 12 7 8 27 8 27 27 5 9 28 9 28 28 5 29 30 29 30 30 11 31 32 31 32 32 10 33 34 33 34 34 9 35 36 35 36 36 12 37 38 37 38 38 11 39 40 39 40 40 2 14 14 13 15 16 15 16 16 17 19 19 18 20 20 21 42 42 22 43 43 23 44 44 24 45 45 25 46 46 26 47 47 25 48 48 26 49 49 23 50 50 24 51 51 118.5668 110.6742 109.8366 109.5544 113.3036 106.8207 114.0963 108.3117 109.3353 110.0534 108.1912 104.0656 107.6057 107.0843 114.6918 111.2313 111.5366 110.7137 108.9212 108.8073 111.3881 110.5054 106.3738 113.6549 109.1772 108.5962 109.2318 109.5718 106.3499 111.5547 110.0798 109.0296 110.2899 109.9754 105.7401 115.441 108.5818 106.7574 109.644 109.7723 106.2205 112.8959 109.7603 109.0594 109.6473 109.3668 105.8664 115.0742 106.6563 108.4158 109.9597 110.0361 106.2909 122.9075 108.2131 128.834 108.171 105.5651 110.2903 111.7303 109.5744 111.3968 120.5827 119.3633 120.0378 118.861 121.1252 119.9911 119.7928 120.3053 119.897 119.9606 119.5625 120.4749 119.8779 119.6782 120.4428 119.8205 120.4335 119.7458 120.2282 119.7256 120.0462 120.0829 119.8587 120.0577 120.1338 119.7957 120.0705 120.2142 119.7576 120.0281 119.9293 120.0198 120.0509 119.926 120.0463 120.0272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 6 6 41 41 41 10 10 10 12 12 12 7 7 7 12 12 12 7 7 7 10 10 10 7 7 7 8 8 8 27 27 27 6 6 6 8 8 8 27 27 27 6 6 6 7 7 7 27 27 27 1 1 1 5 5 5 28 28 28 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 8 8 8 37 37 37 38 38 38 1 1 1 2 2 2 3 3 13 13 16 16 3 3 13 13 15 15 14 14 19 19 14 14 17 17 14 14 20 20 14 14 18 18 15 15 42 42 16 16 43 43 15 15 44 44 16 16 45 45 17 17 46 46 18 18 47 47 19 19 48 48 20 20 49 49 1 1 1 1 1 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 6 6 6 13 13 14 14 14 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 5 9 28 2 14 13 15 16 5 29 30 5 29 30 9 35 36 9 35 36 11 39 40 11 39 40 1 9 28 1 9 28 1 9 28 4 29 30 4 29 30 4 29 30 11 31 32 11 31 32 11 31 32 10 33 34 10 33 34 10 33 34 12 37 38 12 37 38 12 37 38 4 35 36 4 35 36 4 35 36 4 39 40 4 39 40 4 39 40 3 15 16 3 15 16 17 19 17 19 17 19 18 20 18 20 18 20 21 42 21 42 23 44 23 44 22 43 22 43 24 45 24 45 25 46 25 46 26 47 26 47 25 48 25 48 26 49 26 49 23 50 23 50 24 51 24 51 21 50 21 50 22 51 22 51 155.2452 -82.6603 37.3689 -3.1146 179.1417 48.1435 167.8747 -71.6776 62.696 -60.1089 -175.6754 -62.3637 174.8314 59.2649 -52.7466 -176.2973 69.561 70.1284 -53.4224 -167.5641 54.1937 -68.0395 177.8675 -68.8372 168.9297 54.8367 171.8154 54.5323 -73.2079 50.8767 -66.4064 165.8534 -69.6703 173.0466 45.3064 -62.8686 58.4918 176.5073 61.0554 -177.5841 -59.5687 179.7595 -58.88 59.1354 68.6832 -53.5305 -169.092 -50.847 -173.0606 71.3778 -170.7026 67.0837 -48.4778 -160.7158 76.5072 -39.0624 -45.4679 -168.245 76.1855 82.1175 -40.6596 -156.2291 42.8641 165.5164 -78.9231 165.0475 -72.3001 43.2604 -78.8197 43.8327 159.3932 43.8366 166.8264 -76.8466 166.4934 -70.5168 45.8102 -77.2675 45.7223 162.0492 -44.5948 75.8428 -167.4064 -167.3102 -46.8727 69.8781 77.0189 -162.5435 -45.7927 -18.9532 -134.7281 101.3167 163.4786 47.7037 -76.2515 -163.4332 18.032 -46.0779 135.3874 76.8462 -101.6885 -21.9046 159.829 -140.8741 40.8595 94.9758 -83.2906 -178.4861 2.318 0.0388 -179.1571 178.56 -1.8185 0.0171 179.6386 -179.0715 0.4103 -0.7849 178.6968 178.9796 -0.8614 0.7326 -179.1084 0.0117 -179.9267 179.2109 -0.7274 0.3286 -179.9656 -179.1484 0.5574 -0.1238 179.9099 -179.7423 0.2914 -0.2252 179.9292 179.6169 -0.2287 -0.1181 179.9361 179.8201 -0.1257 0.1789 179.9418 -179.5263 0.2365 0.1743 -179.8799 -179.8595 0.0863 -0.2308 -179.9936 179.6144 -0.1484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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 51 51 51 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= 21321 NPrTT= 108501 LenC2= 18283 LenP2D= 56472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 7.91D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00171 0.00441 0.00484 0.00549 0.00596 0.00655 0.00760 0.01096 0.01267 0.01407 0.01452 0.01994 0.02061 0.02090 0.02097 0.02099 0.02105 0.02109 0.02109 0.02111 0.02113 0.02115 0.02117 0.02118 0.02119 0.02132 0.02155 0.02181 0.02332 0.02574 0.02723 0.03692 0.03870 0.03966 0.04542 0.04553 0.04619 0.04732 0.04793 0.04919 0.05174 0.05267 0.05558 0.05616 0.06053 0.06465 0.06858 0.06992 0.07202 0.07748 0.07995 0.08219 0.08254 0.08552 0.08792 0.08948 0.09056 0.09212 0.09572 0.09755 0.09876 0.11211 0.12505 0.14178 0.15742 0.15788 0.15928 0.15954 0.15999 0.16000 0.16000 0.16002 0.16011 0.16035 0.16069 0.16150 0.16868 0.17352 0.18418 0.18809 0.20350 0.21484 0.21995 0.22014 0.22040 0.22237 0.23596 0.23896 0.24927 0.25698 0.26080 0.26175 0.26589 0.27479 0.27509 0.27948 0.28226 0.28950 0.29225 0.30963 0.31366 0.31777 0.32011 0.32069 0.32170 0.32242 0.32304 0.32315 0.32369 0.32553 0.32589 0.32610 0.32672 0.32856 0.32906 0.32938 0.33091 0.33377 0.34497 0.34542 0.34617 0.34707 0.34921 0.34944 0.34953 0.34971 0.34983 0.35009 0.35076 0.38504 0.40944 0.41697 0.41793 0.42101 0.42322 0.45316 0.45599 0.45742 0.45848 0.45917 0.46085 0.47556 0.48731 0.50142 0.52687 0.88180 RFO step: Lambda=-5.43918909D-08. 1 2 0.00137475 0.00000074 0.00000036 0.00000002 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 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 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 2.85942 2.63274 2.36033 2.76896 1.87727 2.80244 2.80479 2.81345 2.91366 2.94889 2.94120 2.09428 2.91311 2.09408 2.09294 2.09045 2.93734 2.08981 2.09678 2.96478 2.08930 2.08352 2.08799 2.09420 2.94892 2.09373 2.08736 2.09493 2.08963 2.94589 2.91882 2.93931 2.67655 2.67456 2.67862 2.67776 2.66740 2.06688 2.66676 2.06744 2.67129 2.06468 2.67180 2.07043 2.67274 2.07074 2.67326 2.07118 2.67016 2.07131 2.66945 2.07101 2.07112 2.07077 2.05153 1.87013 1.92180 1.92857 2.02608 1.85369 2.03681 1.87612 1.89241 1.91759 1.88559 1.87788 1.90308 1.85268 2.00869 1.90439 1.91059 1.92065 1.90042 1.90331 1.94066 1.91742 1.88057 1.99995 1.92299 1.86180 1.91962 1.89749 1.85541 1.93455 1.90996 1.90772 1.91283 1.92542 1.87226 2.01152 1.90024 1.86959 1.90912 1.89891 1.86914 1.95578 1.90715 1.92396 1.90184 1.92057 1.85144 2.00737 1.86076 1.89298 1.90334 1.92545 1.86810 2.16077 1.91825 2.20299 1.91244 1.87158 1.91609 1.91890 1.89473 1.94996 2.10689 2.09201 2.08421 2.05415 2.14795 2.08075 2.09882 2.09775 2.08661 2.10145 2.07137 2.11035 2.09791 2.07262 2.11261 2.09847 2.09987 2.08484 2.10008 2.08748 2.09562 2.09968 2.08858 2.09493 2.10030 2.08758 2.09531 2.10149 2.08627 2.09542 2.08504 2.09838 2.09976 2.08452 2.09926 2.09941 2.60941 -1.48423 0.57246 -0.01710 -3.10945 0.59736 2.67952 -1.48200 1.13396 -0.99722 -3.04489 -1.12719 3.02481 0.97715 -0.93626 -3.08834 1.17916 1.27116 -0.88092 -2.89660 0.96057 -1.15141 3.12545 -1.24345 2.92775 0.92143 3.08106 0.95597 -1.19928 0.96962 -1.15547 2.97247 -1.15026 3.00784 0.85259 -1.12383 0.98332 3.06354 1.07811 -3.09792 -1.01770 3.13529 -1.04074 1.03947 1.21020 -0.96545 -2.97228 -0.88064 -3.05629 1.22006 -2.95810 1.14944 -0.85739 -2.88579 1.28575 -0.75989 -0.77439 -2.88603 1.35152 1.37757 -0.73408 -2.77971 0.71866 2.82835 -1.42666 2.89608 -1.27741 0.75076 -1.36216 0.74754 2.77571 0.74349 2.89085 -1.35596 2.85344 -1.28238 0.75399 -1.37202 0.77535 2.81172 -0.74536 1.34321 -2.89300 -2.85812 -0.76955 1.27743 1.40188 -2.79274 -0.74576 -0.36904 -2.42183 1.72343 2.82327 0.77048 -1.36744 2.98641 -0.16841 -1.21878 1.90959 0.88615 -2.26868 -0.52092 2.64914 -2.61113 0.55894 1.55309 -1.56002 3.12481 -0.01516 -0.00362 3.13960 -3.13066 0.02036 -0.00213 -3.13429 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0.00000 -0.00005 0.00005 0.00009 -0.00002 -0.00022 0.00024 -0.00001 -0.00011 0.00006 0.00005 0.00003 -0.00007 0.00004 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00005 -0.00004 -0.00004 0.00006 -0.00002 -0.00002 0.00005 -0.00003 0.00001 0.00001 -0.00001 -0.00003 0.00005 -0.00002 0.00002 0.00001 -0.00004 0.00003 -0.00002 -0.00001 -0.00011 -0.00019 -0.00006 -0.00012 -0.00004 0.00134 0.00136 0.00131 0.00011 0.00009 0.00012 -0.00004 -0.00007 -0.00004 -0.00011 -0.00009 -0.00010 -0.00005 -0.00003 -0.00004 0.00008 0.00007 0.00006 0.00004 0.00003 0.00002 -0.00024 -0.00014 -0.00026 -0.00025 -0.00015 -0.00027 -0.00027 -0.00017 -0.00029 -0.00002 0.00002 -0.00006 0.00004 0.00008 0.00000 0.00002 0.00005 -0.00003 -0.00005 -0.00006 0.00000 -0.00009 -0.00010 -0.00005 -0.00005 -0.00006 0.00000 0.00026 0.00022 0.00024 0.00015 0.00010 0.00012 0.00019 0.00015 0.00017 0.00013 0.00018 0.00023 0.00016 0.00020 0.00025 0.00017 0.00021 0.00026 -0.00001 0.00004 -0.00003 0.00010 0.00015 0.00007 0.00004 0.00009 0.00002 -0.00012 -0.00010 -0.00015 -0.00022 -0.00020 -0.00026 -0.00018 -0.00016 -0.00022 -0.00090 -0.00089 -0.00095 -0.00082 -0.00080 -0.00087 -0.00052 -0.00063 -0.00059 -0.00069 -0.00045 -0.00056 -0.00124 -0.00125 -0.00117 -0.00118 -0.00128 -0.00129 -0.00018 -0.00029 -0.00007 -0.00019 0.00018 0.00017 0.00008 0.00006 -0.00014 -0.00003 -0.00013 -0.00001 0.00017 0.00052 0.00015 0.00051 -0.00001 0.00002 0.00010 0.00013 0.00001 0.00001 -0.00011 -0.00010 0.00000 -0.00003 0.00001 -0.00001 -0.00006 -0.00003 -0.00041 -0.00038 0.00009 0.00006 0.00006 0.00003 0.00009 0.00000 0.00008 0.00000 -0.00008 -0.00006 -0.00006 -0.00003 -0.00006 0.00002 -0.00009 -0.00001 2.85955 2.63276 2.36019 2.76915 1.87725 2.80237 2.80471 2.81339 2.91369 2.94897 2.94118 2.09427 2.91304 2.09407 2.09296 2.09046 2.93726 2.08982 2.09679 2.96485 2.08930 2.08352 2.08798 2.09421 2.94898 2.09372 2.08736 2.09494 2.08964 2.94599 2.91866 2.93933 2.67666 2.67450 2.67866 2.67770 2.66738 2.06690 2.66674 2.06744 2.67134 2.06469 2.67187 2.07043 2.67280 2.07074 2.67331 2.07118 2.67014 2.07131 2.66944 2.07101 2.07114 2.07078 2.05153 1.87015 1.92174 1.92855 2.02624 1.85371 2.03687 1.87608 1.89238 1.91756 1.88560 1.87782 1.90304 1.85271 2.00869 1.90436 1.91070 1.92063 1.90045 1.90336 1.94067 1.91741 1.88051 1.99992 1.92302 1.86174 1.91963 1.89757 1.85538 1.93458 1.91004 1.90768 1.91280 1.92541 1.87223 2.01153 1.90031 1.86961 1.90906 1.89890 1.86911 1.95576 1.90724 1.92395 1.90184 1.92051 1.85143 2.00734 1.86079 1.89304 1.90334 1.92541 1.86807 2.16087 1.91809 2.20304 1.91236 1.87158 1.91604 1.91895 1.89482 1.94994 2.10667 2.09225 2.08419 2.05404 2.14800 2.08080 2.09885 2.09769 2.08665 2.10143 2.07139 2.11034 2.09791 2.07261 2.11262 2.09846 2.09991 2.08480 2.10003 2.08755 2.09560 2.09966 2.08862 2.09490 2.10030 2.08759 2.09530 2.10146 2.08632 2.09541 2.08506 2.09840 2.09972 2.08455 2.09923 2.09940 2.60929 -1.48442 0.57239 -0.01723 -3.10950 0.59871 2.68088 -1.48069 1.13408 -0.99713 -3.04477 -1.12723 3.02475 0.97711 -0.93637 -3.08843 1.17907 1.27112 -0.88094 -2.89664 0.96065 -1.15134 3.12551 -1.24341 2.92779 0.92145 3.08082 0.95583 -1.19954 0.96937 -1.15562 2.97220 -1.15053 3.00767 0.85230 -1.12385 0.98334 3.06348 1.07816 -3.09784 -1.01770 3.13531 -1.04069 1.03945 1.21015 -0.96551 -2.97229 -0.88073 -3.05639 1.22001 -2.95814 1.14938 -0.85740 -2.88553 1.28597 -0.75965 -0.77424 -2.88593 1.35164 1.37776 -0.73393 -2.77955 0.71879 2.82853 -1.42643 2.89624 -1.27721 0.75101 -1.36199 0.74775 2.77597 0.74348 2.89089 -1.35599 2.85354 -1.28223 0.75406 -1.37198 0.77544 2.81173 -0.74548 1.34312 -2.89315 -2.85834 -0.76975 1.27717 1.40170 -2.79290 -0.74598 -0.36995 -2.42272 1.72248 2.82245 0.76968 -1.36831 2.98589 -0.16904 -1.21936 1.90890 0.88570 -2.26923 -0.52216 2.64789 -2.61229 0.55776 1.55181 -1.56132 3.12463 -0.01545 -0.00369 3.13941 -3.13048 0.02053 -0.00205 -3.13423 -3.11392 0.03520 0.00034 -3.13373 3.11613 -0.02909 0.00342 3.14138 0.00555 -3.13867 -3.13754 0.00142 -0.00276 3.13858 3.13114 -0.01071 0.00597 -3.13614 3.13794 -0.00418 -0.00480 3.13751 3.14038 -0.00049 -0.00163 3.13751 -3.14058 -0.00143 0.00140 -3.13942 -3.13994 0.00243 -0.00412 3.13992 3.13800 -0.00114 0.00237 -3.14000 -3.13995 0.00087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000010 0.006201 0.001375 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.661012e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 6 13 13 14 41 7 10 12 6 7 8 27 9 28 29 30 11 31 32 10 33 34 35 36 12 37 38 39 40 14 15 16 17 19 18 20 21 42 22 43 23 44 24 45 25 46 26 47 25 48 26 49 50 51 1.5131 1.3932 1.249 1.4653 0.9934 1.483 1.4842 1.4888 1.5418 1.5605 1.5564 1.1082 1.5415 1.1081 1.1075 1.1062 1.5544 1.1059 1.1096 1.5689 1.1056 1.1025 1.1049 1.1082 1.5605 1.108 1.1046 1.1086 1.1058 1.5589 1.5446 1.5554 1.4164 1.4153 1.4175 1.417 1.4115 1.0937 1.4112 1.094 1.4136 1.0926 1.4139 1.0956 1.4144 1.0958 1.4146 1.096 1.413 1.0961 1.4126 1.0959 1.096 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 6 14 7 7 10 6 6 6 7 7 8 1 1 1 5 5 9 4 4 4 5 5 29 5 5 5 11 11 31 6 6 6 10 10 33 4 4 4 9 9 35 8 8 8 12 12 37 4 4 4 11 11 39 1 1 2 3 3 3 13 13 15 14 14 17 14 14 18 15 15 21 16 16 22 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 41 10 12 12 7 8 27 8 27 27 5 9 28 9 28 28 5 29 30 29 30 30 11 31 32 31 32 32 10 33 34 33 34 34 9 35 36 35 36 36 12 37 38 37 38 38 11 39 40 39 40 40 2 14 14 13 15 16 15 16 16 17 19 19 18 20 20 21 42 42 22 43 43 23 44 44 24 45 45 25 46 46 26 47 47 25 48 48 26 49 49 23 50 50 24 51 51 117.5439 107.1507 110.1108 110.4988 116.0856 106.2085 116.7006 107.4936 108.4274 109.8697 108.0365 107.5944 109.0387 106.1507 115.0896 109.1132 109.4687 110.0451 108.886 109.0516 111.1916 109.8599 107.7489 114.5887 110.1791 106.6732 109.9863 108.7182 106.3072 110.8415 109.4325 109.3046 109.5968 110.3184 107.2728 115.2514 108.8759 107.1195 109.3845 108.7995 107.0937 112.0579 109.2714 110.2346 108.9675 110.0407 106.0796 115.0139 106.6136 108.4595 109.0533 110.3201 107.0345 123.8028 109.9077 126.2223 109.5748 107.2337 109.784 109.945 108.5601 111.7246 120.7161 119.8633 119.4163 117.6939 123.0682 119.2182 120.2535 120.1924 119.5541 120.4041 118.6806 120.9139 120.2014 118.7525 121.0439 120.2337 120.3135 119.4524 120.3255 119.604 120.0703 120.3028 119.6668 120.0304 120.3383 119.6095 120.0522 120.4065 119.5346 120.0589 119.4637 120.2286 120.3075 119.4341 120.2785 120.2873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 6 6 41 41 41 10 10 10 12 12 12 7 7 7 12 12 12 7 7 7 10 10 10 7 7 7 8 8 8 27 27 27 6 6 6 8 8 8 27 27 27 6 6 6 7 7 7 27 27 27 1 1 1 5 5 5 28 28 28 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 8 8 8 37 37 37 38 38 38 1 1 1 2 2 2 3 3 13 13 16 16 3 3 13 13 15 15 14 14 19 19 14 14 17 17 14 14 20 20 14 14 18 18 15 15 42 42 16 16 43 43 15 15 44 44 16 16 45 45 17 17 46 46 18 18 47 47 19 19 48 48 20 20 49 1 1 1 1 1 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 6 6 6 13 13 14 14 14 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 5 9 28 2 14 13 15 16 5 29 30 5 29 30 9 35 36 9 35 36 11 39 40 11 39 40 1 9 28 1 9 28 1 9 28 4 29 30 4 29 30 4 29 30 11 31 32 11 31 32 11 31 32 10 33 34 10 33 34 10 33 34 12 37 38 12 37 38 12 37 38 4 35 36 4 35 36 4 35 36 4 39 40 4 39 40 4 39 40 3 15 16 3 15 16 17 19 17 19 17 19 18 20 18 20 18 20 21 42 21 42 23 44 23 44 22 43 22 43 24 45 24 45 25 46 25 46 26 47 26 47 25 48 25 48 26 49 26 49 23 50 23 50 24 51 24 51 21 50 21 50 22 51 22 149.508 -85.0403 32.7994 -0.9799 -178.1586 34.2264 153.525 -84.9121 64.9714 -57.1364 -174.4591 -64.5832 173.3091 55.9863 -53.6438 -176.9488 67.5611 72.8322 -50.4727 -165.9628 55.0366 -65.9708 179.0751 -71.2446 167.7479 52.7939 176.5316 54.7728 -68.7138 55.5553 -66.2035 170.3099 -65.9049 172.3363 48.8497 -64.3906 56.3404 175.528 61.7713 -177.4977 -58.3101 179.6388 -59.6303 59.5574 69.3391 -55.3161 -170.2992 -50.4572 -175.1123 69.9045 -169.4866 65.8582 -49.1249 -165.3435 73.6679 -43.5382 -44.369 -165.3576 77.4363 78.9288 -42.0597 -159.2659 41.1761 162.0528 -81.7417 165.9331 -73.1903 43.0153 -78.0458 42.8308 159.0364 42.5986 165.6336 -77.6909 163.49 -73.475 43.2005 -78.6108 44.4242 161.0996 -42.7058 76.9604 -165.7566 -163.758 -44.0919 73.1912 80.3216 -160.0122 -42.7292 -21.1447 -138.7607 98.7455 161.7614 44.1454 -78.3484 171.1088 -9.6491 -69.8307 109.4114 50.7724 -129.9856 -29.8468 151.7848 -149.6065 32.0251 88.9856 -89.3828 179.0382 -0.8687 -0.2072 179.886 -179.3737 1.1664 -0.1218 -179.5817 -178.4066 2.0181 0.0269 -179.5485 178.5316 -1.6965 0.1869 179.9587 0.3186 -179.8337 -179.7739 0.0737 -0.1582 179.8267 179.4076 -0.6075 0.3424 -179.6862 179.7897 -0.2389 -0.2716 179.7679 179.9545 -0.0059 -0.0985 179.7628 -179.9454 -0.0841 0.0748 -179.876 -179.91 0.1392 -0.2313 179.9076 179.7974 -0.0637 0.1395 -179.9097 -179.9003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.24029999999976 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0.01984 0.04679 0.04146 -0.01501 0.02689 -0.00018 0.01477 0.02571 0.02759 0.00012 -0.03866 0.12621 -0.07492 0.00718 0.04162 0.04398 0.02250 0.01875 0.04131 0.06425 -0.02495 0.04595 0.01316 -0.01713 -0.01437 0.00596 -0.00788 -0.00175 0.00320 0.00044 -0.00792 0.00050 -0.00482 -0.00448 0.00524 0.00388 -0.00385 0.00236 0.02153 -0.00083 -0.05336 0.16697 0.52147 -0.13056 0.04439 0.11128 0.37405 -0.25325 -0.20647 0.09146 0.14235 -0.14682 -0.05829 -0.61161 0.12396 0.02729 0.04508 0.01831 -0.08394 -0.09112 -0.16555 0.21575 0.23209 -0.28553 0.11172 -0.18297 -0.04098 0.07901 0.14670 0.17316 -0.37554 0.21853 0.13662 -0.36637 -0.82811 0.14448 0.03210 -0.10695 0.05796 -0.23629 -0.05138 0.10559 -0.14859 0.04461 -0.16269 0.06380 0.07503 -0.58501 -0.21489 0.60051 -0.14264 0.48212 0.28491 0.15311 0.01957 -0.26257 -0.27878 -0.42440 0.11262 -0.21222 -0.05325 -0.49935 0.96367 -0.19838 1.85757 -1.00586 -0.83718 -0.58104 0.50666 0.58692 0.82793 0.35478 0.27304 0.91323 0.16666 0.29963 -0.34681 0.16292 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-0.00385 -0.00609 -0.00334 0.04528 -0.03484 0.01232 -0.06747 0.02691 0.01577 -0.00022 0.00624 0.01741 0.00320 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 1 1.4275 1.4327 0.5892 2.1065 -156.0631 -144.6852 -147.3592 3.0256 4.4925 -1.1139 -6.6939 4.6840 2.0100 3.0256 4.4925 -1.1139 -97.9353 -13.0822 -5.9086 -45.7747 -4.1083 25.1680 -23.5179 -2.0178 -2.2469 -0.5298 -10026.0515 -3195.1877 -1359.8016 882.2943 97.5273 338.2530 172.9783 -74.1320 145.3737 -1926.2837 -1673.6805 -739.1019 -3.3411 0.5658 155.6353 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.24029999999976 AuxInfo=1/0/N:25,26,21,23,22,24,11,8,17,19,18,20,9,12,10,7,5,15,16,6,13,14,4,2,3,1/E:(1,2)(3,4,5,6)(9,10,11,12)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,18.3,19.3,21.3,24.1/rA:51OO1ONCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s4s5;s5;s6;s4s9;s8;s4s11;s1s2;s3s13;s14;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3123976 0.1231601 0.1036328 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= 299 299 299 299 299 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 21321 NPrTT= 108501 LenC2= 18105 LenP2D= 55704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 9.19D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 298 299 299 299 299 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1131.78467070025 -1131.94286971943 -0.158199019180 -1132.10741234996 -0.164542630538 -1130.87073736268 1.236674987287 -1132.10905222423 -1.238314861551 -1132.24687601423 -0.137823789997 -1132.24815042160 -0.001274407370 -1132.24861137690 -0.000460955301 -1132.24869707451 -0.000085697612 -1132.24871188755 -0.000014813039 -1132.24886405098 -0.000152163438 -1132.24887427742 -0.000010226433 -1132.24887142601 0.000002851405 -1132.24887462808 -0.000003202070 -1132.24887473808 -0.000000109994 -1132.24887473895 -0.000000000869 -1132.24887473912 -0.000000000176 -1132.24887473908 0.000000000046 -1132.24887474 18 1.127547484859e+03 -7.385273794994e+03 2.751911697247e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 939524096 MDV= 939326475 LenX= 939326475 LenY= 939229934 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. 5.61611567e-01 5.63652608e-01 2.31807135e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004866868 0.006929265 0.009847255 -0.009651769 -0.024958070 -0.063157817 0.003980201 0.003343579 0.024044096 -0.005019183 0.000107130 0.002539944 0.002730602 0.004618949 -0.008232448 0.000321206 0.007721310 0.000378162 0.007683960 0.000333128 -0.003240052 -0.004517643 0.005680783 0.004665598 -0.007456737 -0.009995142 0.003394706 0.012191949 -0.005704612 -0.006712684 -0.007114271 -0.007135820 0.008284413 0.011828276 -0.003480661 -0.001520060 -0.003342983 0.020163413 0.047599345 0.007713811 -0.005350475 0.000183730 0.002802326 0.000929570 -0.003531048 0.001000408 -0.002569995 -0.003205368 0.001522091 0.002607578 -0.010195951 0.000789891 -0.000698159 0.010381936 0.002984872 0.004669677 0.010327538 0.001085546 -0.004599279 -0.008337035 -0.003485591 -0.003922199 -0.007253941 -0.002336883 0.005671257 0.005898253 -0.003291943 -0.001879221 0.007101383 -0.001542767 0.001906000 -0.009115520 -0.008313612 -0.007811387 0.000492955 -0.004197280 0.010171446 -0.003280144 0.000270335 -0.004623213 0.000196513 0.003218666 -0.001618782 0.002549652 -0.000960180 -0.001492384 0.000775763 -0.001583558 -0.001684280 0.000835904 0.002575238 0.001050699 0.000626264 0.001443498 0.000834836 -0.001328672 0.001221519 0.001087761 -0.001517903 0.000001054 0.001904811 -0.008330878 0.000060550 0.003222705 -0.000735580 -0.000880261 0.000830339 0.002571967 0.001209631 0.000354227 0.001378227 0.005143257 0.003894928 0.004112718 -0.002333944 -0.000325104 -0.000610867 -0.000271291 0.002026498 -0.001565558 -0.000992618 -0.001884258 -0.003595405 -0.000435743 -0.000348003 0.000280282 0.000740977 -0.001041360 0.000747461 0.000879432 -0.000165526 -0.001194148 0.000735784 -0.000664764 -0.001031914 -0.001761988 -0.002050542 -0.003958857 -0.001251650 0.003226663 0.003363308 -0.001879520 -0.001220377 0.004503696 -0.000648305 0.001100800 -0.004411950 -0.003900578 -0.003572269 0.000323849 -0.001831650 0.004408532 -0.001341120 0.063157817 0.008387655 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1132.26403317462 -1132.26403800811 -0.000004833486 -1132.26418191164 -0.000143903531 -1132.26418303574 -0.000001124106 -1132.26418182438 0.000001211362 -1132.26418974762 -0.000007923243 -1132.26419033251 -0.000000584885 -1132.26419034717 -0.000000014658 -1132.26419034769 -0.000000000520 -1132.26419034782 -0.000000000130 -1132.26419034785 -0.000000000037 -1132.26419035 11 1.126517136964e+03 -7.306655644992e+03 2.713262041913e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 939524096 MDV= 939326475 LenX= 939326475 LenY= 939229934 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.818400 -18.772572 -18.764761 -13.990927 -10.038514 -9.988490 -9.968825 -9.926825 -9.925271 -9.921500 -9.919953 -9.913960 -9.912551 -9.906853 -9.906331 -9.905862 -9.905028 -9.901963 -9.901857 -9.901575 -9.898925 -9.898169 -9.897959 -9.896890 -9.896786 -9.894149 -1.020148 -0.947355 -0.936317 -0.852327 -0.780485 -0.768474 -0.740630 -0.717243 -0.711829 -0.683369 -0.673994 -0.671423 -0.665053 -0.643606 -0.618685 -0.589342 -0.564076 -0.549847 -0.549095 -0.543044 -0.533962 -0.527590 -0.506132 -0.490108 -0.478698 -0.470472 -0.453036 -0.437149 -0.431839 -0.424407 -0.418644 -0.412802 -0.408609 -0.401954 -0.398639 -0.395532 -0.389458 -0.384434 -0.375973 -0.373881 -0.371975 -0.364011 -0.360109 -0.358774 -0.349085 -0.343347 -0.327908 -0.322966 -0.321488 -0.319776 -0.315175 -0.312205 -0.311183 -0.304875 -0.299131 -0.297018 -0.296069 -0.287968 -0.281910 -0.271249 -0.262873 -0.245855 -0.235516 -0.226149 -0.217416 -0.214919 -0.211470 -0.163307 -0.061610 -0.043632 -0.036614 -0.027609 -0.025938 0.026458 0.056941 0.078440 0.084427 0.087330 0.095712 0.096398 0.099327 0.101225 0.104061 0.108571 0.111164 0.119095 0.121755 0.124473 0.125880 0.131856 0.139730 0.141955 0.146858 0.149351 0.150832 0.153198 0.158074 0.162704 0.166808 0.173236 0.177649 0.179124 0.179614 0.184386 0.192335 0.197403 0.199255 0.207695 0.207963 0.215912 0.219066 0.220397 0.223171 0.226413 0.230260 0.235246 0.242620 0.246004 0.249905 0.262070 0.263861 0.267101 0.275838 0.278272 0.281787 0.285585 0.287705 0.292825 0.296842 0.303493 0.310914 0.321512 0.324096 0.326558 0.332070 0.340921 0.343137 0.349775 0.354723 0.356068 0.362439 0.366164 0.367357 0.371125 0.376377 0.378166 0.378664 0.390029 0.391253 0.394707 0.400624 0.406038 0.410866 0.416457 0.418960 0.420557 0.424034 0.433049 0.439211 0.442905 0.447408 0.451906 0.456312 0.458381 0.470452 0.472976 0.478792 0.482415 0.492157 0.496734 0.503507 0.508581 0.517174 0.530162 0.534659 0.542027 0.552409 0.569333 0.572349 0.588706 0.592719 0.605401 0.617709 0.619034 0.624340 0.633016 0.641509 0.650939 0.662336 0.664325 0.683318 0.693839 0.703097 0.724073 0.728476 0.742887 0.758254 0.788041 0.791960 0.815138 0.829739 0.836769 0.852945 0.855169 0.870562 0.881506 0.890034 0.895517 0.909194 0.920170 0.929419 0.947218 0.950755 0.957188 0.965526 0.969173 0.976946 0.989211 1.005207 1.013966 1.030585 1.043056 1.044907 1.059486 1.064620 1.079102 1.089581 1.097121 1.110327 1.113908 1.122883 1.137786 1.146571 1.150590 1.165574 1.167240 1.202115 1.213548 1.216525 1.228755 1.235516 1.249323 1.257067 1.292645 1.309864 1.330192 1.346280 1.385932 1.404315 1.421492 1.452414 1.511232 1.522536 1.558900 1.585411 1.735057 1.768338 1.861683 22.285006 22.385048 22.441235 22.475697 22.541320 22.558811 22.560331 22.565899 22.568425 22.586230 22.609202 22.634920 22.651691 22.657304 22.671727 22.677064 22.689804 22.691982 22.699644 22.712932 22.778330 22.798128 31.534001 41.520169 41.555599 41.592429 29.115334 29.116385 29.116911 22.049033 15.955319 15.957955 15.959425 15.958499 15.957456 15.958698 15.954261 15.957628 15.954358 15.955548 15.955896 15.955971 15.954263 15.954484 15.958087 15.956154 15.956012 15.955585 15.956058 15.957836 15.954276 15.954571 2.462653 2.665049 2.647118 1.646446 1.535627 1.500845 1.603974 1.463068 1.582049 1.430083 1.608462 1.630503 1.619621 1.668561 1.631829 1.525803 1.554526 1.452415 1.368551 1.482172 1.494636 1.536737 1.552068 1.288174 1.512181 1.064949 1.168022 1.218543 1.187880 1.686670 1.419807 1.215456 1.823685 1.318848 1.412903 1.331830 1.234374 1.283865 1.324680 1.383768 1.218345 1.223225 1.180022 1.598207 1.514864 1.206515 1.342642 1.603036 1.188998 1.257097 1.578315 1.321471 1.443464 1.532030 1.421817 1.343281 1.503476 1.613963 1.537148 1.311186 2.009907 2.316208 1.671692 1.151324 1.474327 1.616821 1.287690 1.817067 2.194322 1.449369 1.488778 1.501534 1.467241 2.117631 1.416397 1.560274 1.550118 1.225366 1.299170 1.501216 1.359853 1.431488 1.397698 1.206476 1.221215 1.655030 1.531412 1.360191 1.505739 1.167280 1.174076 1.194334 1.473813 1.244018 1.437398 1.485906 1.591102 1.579818 1.523422 1.199589 1.353302 1.354111 1.345536 1.377853 1.570410 1.587389 1.486028 1.625813 1.602142 1.359409 1.263649 1.561369 1.295092 1.264630 1.255346 1.630867 1.249916 1.346118 1.399124 1.585433 1.415132 1.482390 1.430848 1.456204 1.487967 1.350065 1.734194 1.435169 1.308182 1.568811 1.658956 1.544862 1.644659 1.602118 1.727361 1.543178 1.552454 1.582617 1.823676 2.024774 1.838086 1.637937 2.056613 2.029637 1.970266 1.734121 2.076531 1.783789 1.974462 2.072883 1.704522 2.025580 1.889699 2.124101 1.881300 1.966822 1.914097 1.927836 2.220259 2.355084 2.269438 2.163023 1.870137 1.919725 2.186617 1.967572 2.105550 1.877618 2.165072 1.900384 2.044777 2.218666 1.966876 2.016493 2.115338 1.718128 1.883394 1.846232 2.010849 2.071219 2.336046 1.821264 2.884017 2.194321 2.413577 3.188581 2.253145 1.804503 2.133487 1.954015 2.179294 2.167960 2.301743 2.741079 2.682525 1.955631 2.274733 2.711213 2.588491 2.589708 2.495599 2.585762 2.652762 2.724362 2.739699 2.738096 2.801693 2.838368 2.780127 2.897762 2.890442 2.867269 2.971294 2.906521 2.980931 2.949081 2.944653 2.916284 2.928651 2.988503 2.975958 3.034768 3.006527 3.015045 3.019952 2.982553 2.690209 2.861863 2.853112 2.742960 2.770886 2.744136 2.769807 2.731000 2.639218 2.688350 2.826715 2.695368 2.819000 2.688016 2.813056 2.836003 2.843157 3.067401 2.898737 2.823720 2.972089 2.812352 2.907778 3.154721 3.291519 3.053676 3.026579 3.236161 3.870314 5.204776 5.047134 5.347505 57.409450 57.405442 57.417985 57.399648 57.407698 57.406970 57.408328 57.406923 57.406456 57.404448 57.398252 57.394549 57.397863 57.387962 57.383636 57.394331 57.395589 57.386096 57.397055 57.399511 57.381781 57.385417 80.072685 105.847764 105.840920 105.840374 1.126517136964D+03 PT12180.700S 2018-04-20T03:15:04.000+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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.13232 0.85932 0.94192 0.89875 0.99321 1.23686 1.21924 0.15912 0.46415 0.40201 1.13243 0.85921 0.96966 0.84705 1.30781 1.03761 1.07341 0.42202 0.34340 0.21637 1.13226 0.85947 0.93555 0.93182 1.12462 1.27873 1.06527 0.33942 0.46418 0.34725 1.15949 0.83077 0.84396 0.71637 1.14304 0.90818 0.93513 0.33543 0.05502 0.07842 1.17429 0.81409 0.72050 0.57876 0.86540 0.89382 0.87130 0.02085 0.17792 0.01358 1.17448 0.81396 0.74554 0.58188 0.72446 0.90810 0.90561 -0.00799 0.03397 0.13196 1.17432 0.81416 0.72696 0.66297 0.89064 0.81579 0.92586 0.15014 0.10096 0.22434 1.17427 0.81419 0.72162 0.63408 0.92173 0.88580 0.85941 0.19591 0.13051 0.09058 1.17424 0.81414 0.72333 0.63009 0.88980 0.86193 0.93331 0.10871 0.12146 0.21016 1.17433 0.81418 0.72802 0.64482 0.82727 0.87839 0.92236 0.09295 0.15262 0.21100 1.17426 0.81422 0.72356 0.61485 0.88923 0.87932 0.90178 0.12466 0.12751 0.16924 1.17434 0.81421 0.73082 0.62418 0.90423 0.94021 0.78240 0.16958 0.20654 0.07573 1.17453 0.81375 0.80130 0.26125 0.85750 0.75166 0.86903 0.05939 0.13034 0.07706 1.17434 0.81360 0.72868 0.69746 0.88649 0.92514 0.75177 0.08761 0.05822 0.01106 1.17434 0.81383 0.75320 0.38772 0.84184 0.82687 0.93998 0.01056 0.02384 -0.17957 1.17436 0.81379 0.75509 0.38235 0.80081 0.86856 0.93489 0.15428 -0.09899 -0.19115 1.17434 0.81398 0.75132 0.55042 0.85412 0.83747 0.94457 0.11077 0.13542 0.19163 1.17435 0.81402 0.75086 0.54242 0.78056 0.89821 0.95217 0.20777 0.05551 0.22772 1.17436 0.81401 0.75256 0.54357 0.84927 0.83821 0.94084 0.10871 0.15203 0.20476 1.17433 0.81399 0.75077 0.54836 0.78963 0.91723 0.93121 0.20493 0.11509 0.14578 1.17438 0.81409 0.75427 0.51659 0.84980 0.83951 0.93497 0.13032 0.16723 0.07749 1.17438 0.81411 0.75517 0.51644 0.78029 0.90933 0.93222 0.21567 0.09931 0.02907 1.17438 0.81411 0.75430 0.51385 0.85019 0.83585 0.93749 0.12193 0.12904 0.09666 1.17438 0.81409 0.75510 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0.84626 0.84994 0.91887 0.09286 0.15355 0.18333 1.17439 0.81402 0.75250 0.55546 0.77209 0.88972 0.95024 0.19104 0.05339 0.22767 1.17439 0.81403 0.75240 0.55727 0.85880 0.82756 0.92592 0.15366 0.11908 0.21260 1.17436 0.81402 0.74999 0.56490 0.79328 0.90865 0.91972 0.22733 0.10379 0.14508 1.17441 0.81413 0.75451 0.52552 0.85426 0.83645 0.91546 0.15125 0.11353 0.10209 1.17442 0.81413 0.75480 0.53087 0.78271 0.90097 0.92040 0.22846 0.09550 0.02148 1.17441 0.81414 0.75408 0.52661 0.84780 0.84213 0.91509 0.09098 0.16288 0.09530 1.17441 0.81412 0.75392 0.53373 0.78004 0.89109 0.93402 0.20136 0.02435 0.13871 1.17442 0.81416 0.75546 0.53690 0.85914 0.84480 0.89762 0.17857 0.18714 -0.00615 1.17442 0.81416 0.75544 0.53853 0.78223 0.90937 0.91060 0.21887 0.15041 -0.01179 0.51520 0.27248 0.51302 0.24284 0.51568 0.26326 0.51529 0.26718 0.51480 0.26790 0.51363 0.28565 0.51165 0.24315 0.51486 0.26443 0.51571 0.26454 0.51495 0.26324 0.51313 0.28018 0.51831 0.26986 0.51558 0.26930 0.51689 0.26786 0.47411 0.15411 0.51649 0.23890 0.51146 0.21249 0.51122 0.20438 0.51405 0.21896 0.51634 0.25964 0.51602 0.25801 0.51645 0.26044 0.51625 0.25763 0.51625 0.25810 0.51596 0.25552 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 O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.327809 -0.225877 -0.477833 -0.004111 -0.126109 0.015714 -0.491065 -0.423485 -0.467546 -0.434065 -0.417798 -0.413695 0.218065 -0.152860 0.395818 0.398956 -0.336871 -0.380508 -0.395705 -0.401108 -0.241610 -0.223731 -0.223424 -0.245741 -0.242061 -0.242228 0.212316 0.244145 0.221060 0.217534 0.217305 0.200719 0.245201 0.220707 0.219748 0.221816 0.206687 0.211832 0.215119 0.215250 0.371780 0.244619 0.276059 0.284401 0.266989 0.224020 0.225975 0.223107 0.226124 0.225650 0.228526 0.00000 8.84152064e-01 4.39152587e-01 1.96430879e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2473 1.1162 0.4993 2.5584 -151.9583 -144.9519 -148.7486 2.3039 6.5363 -5.0770 -3.4054 3.6010 -0.1957 2.3039 6.5363 -5.0770 -62.1938 -12.0543 -17.6975 -42.1096 -7.9356 19.5794 -12.8551 -2.5329 0.8744 -0.2317 -10357.1262 -3294.3314 -1332.7869 847.1038 124.6165 301.1205 167.2149 -129.5535 171.3050 -2017.9731 -1804.0665 -742.7731 27.0251 -52.3842 149.8355 0 -1132.2641903 5.246E-9 2.294E-5 -2.5318145,2.6772826,-0.1454681,1.712903,4.859602,-3.7746047 C01 [X(C22H25N1O3)] 0.8841521 0.4391526 0.1964309 @ -0.000026416 0.000026085 0.000064771 -0.000002502 0.000034227 0.000086119 0.000034834 0.000010090 0.000033066 -0.000025908 -0.000016321 0.000027839 -0.000008109 0.000006542 0.000016377 0.000024719 -0.000045742 -0.000030311 0.000016155 -0.000024956 0.000005082 0.000009565 -0.000016239 0.000006503 -0.000008163 0.000029468 0.000001312 0.000025549 0.000017164 -0.000002099 -0.000017906 0.000025077 -0.000003860 0.000010733 0.000004380 -0.000017566 0.000013230 -0.000070458 -0.000131253 -0.000031871 0.000003851 -0.000039301 0.000036372 0.000000635 0.000087662 0.000002890 0.000000118 -0.000056026 -0.000035888 -0.000021730 -0.000043613 -0.000017236 0.000005690 0.000011124 0.000000010 0.000025532 -0.000028836 0.000029410 -0.000025920 0.000032273 0.000013766 0.000027806 -0.000028212 0.000002075 -0.000010627 0.000019957 -0.000022003 -0.000011921 -0.000004512 -0.000009313 0.000020481 -0.000019327 0.000003315 -0.000006629 0.000031995 0.000006921 -0.000004090 -0.000031526 0.000000885 -0.000008113 -0.000003669 0.000005093 0.000005337 0.000003744 0.000004286 -0.000002376 -0.000002591 0.000001526 0.000002208 -0.000003218 -0.000002772 0.000006834 0.000005302 -0.000002713 0.000008961 -0.000010181 0.000003876 -0.000008711 0.000005654 -0.000005057 -0.000000075 0.000011774 -0.000007710 -0.000000861 0.000006352 0.000001352 -0.000006517 0.000003844 0.000000469 -0.000001972 0.000002380 -0.000003439 -0.000001970 0.000002420 0.000001438 0.000000133 0.000003843 0.000000109 0.000003223 0.000010825 -0.000007557 0.000005522 0.000000199 0.000005520 0.000006892 0.000000439 0.000000190 0.000006451 -0.000003481 0.000002876 0.000007045 0.000005357 -0.000015343 -0.000006248 -0.000008197 -0.000003127 -0.000006119 0.000002604 -0.000003213 0.000006636 -0.000012079 -0.000002904 0.000004659 0.000006409 0.000004520 -0.000001782 -0.000009258 -0.000002761 -0.000004383 0.000005772 0.000000224 0.000002713 -0.000011879 326.24029999999976 AuxInfo=1/0/N:25,26,21,23,22,24,11,8,17,19,18,20,9,12,10,7,5,15,16,6,13,14,4,2,3,1/E:(1,2)(3,4,5,6)(9,10,11,12)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,18.3,19.3,21.3,24.1/rA:51OO1ONCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s4s5;s5;s6;s4s9;s8;s4s11;s1s2;s3s13;s14;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000299361 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C22H25NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.24029999999976 0 1 AuxInfo=1/0/N:25,26,21,23,22,24,11,8,17,19,18,20,9,12,10,7,5,15,16,6,13,14,4,2,3,1/E:(1,2)(3,4,5,6)(9,10,11,12)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,18.3,19.3,21.3,24.1/rA:51OO1ONCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s4s5;s5;s6;s4s9;s8;s4s11;s1s2;s3s13;s14;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14506.inp" -scrdir="/scratch/" chk=000299361-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 000299361 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000250 0.000071 0.078349 0.024209 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.677081e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2334.6122891419 310 724 310 94 94 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 51 51 51 1.00e+00 60 F C22H25NO3 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 0 326.24029999999976 AuxInfo=1/0/N:25,26,21,23,22,24,11,8,17,19,18,20,9,12,10,7,5,15,16,6,13,14,4,2,3,1/E:(1,2)(3,4,5,6)(9,10,11,12)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,18.3,19.3,21.3,24.1/rA:51OO1ONCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s4s5;s5;s6;s4s9;s8;s4s11;s1s2;s3s13;s14;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s3;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3123976 0.1231601 0.1036328 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= 21321 NPrTT= 108501 LenC2= 18105 LenP2D= 55704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 9.19D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 298 298 299 299 299 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1131.80829156163 -1131.95346435394 -0.145172792304 -1132.05781303596 -0.104348682018 -1131.16836742318 0.889445612773 -1132.18365772191 -1.015290298729 -1132.24449927520 -0.060841553290 -1132.26354351987 -0.019044244668 -1132.26433734079 -0.000793820926 -1132.26441544398 -0.000078103188 -1132.26444720731 -0.000031763325 -1132.26415720388 0.000290003430 -1132.26416608825 -0.000008884370 -1132.26416189896 0.000004189286 -1132.26416667355 -0.000004774588 -1132.26416685625 -0.000000182697 -1132.26416686053 -0.000000004280 -1132.26416686089 -0.000000000366 -1132.26416686096 -0.000000000070 -1132.26416686100 -0.000000000040 -1132.26416686 19 1.126517204501e+03 -7.306655549678e+03 2.713261889174e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311188 IEndB= 311188 NGot= 939524096 MDV= 939325959 LenX= 939325959 LenY= 939229418 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523272 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= 730000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.03D-14 1.00D-09 XBig12= 3.80D+02 8.15D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.03D-14 1.00D-09 XBig12= 1.40D+02 2.83D+00. 153 vectors produced by pass 2 Test12= 2.03D-14 1.00D-09 XBig12= 4.94D-01 5.21D-02. 153 vectors produced by pass 3 Test12= 2.03D-14 1.00D-09 XBig12= 1.57D-04 9.82D-04. 99 vectors produced by pass 4 Test12= 2.03D-14 1.00D-09 XBig12= 4.14D-08 1.51D-05. 5 vectors produced by pass 5 Test12= 2.03D-14 1.00D-09 XBig12= 4.40D-12 3.12D-07. 3 vectors produced by pass 6 Test12= 2.03D-14 1.00D-09 XBig12= 2.32D-15 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 719 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.194 2.565 252.656 9.484 -7.975 219.308 371.671 4.997 431.766 27.865 -25.472 471.712 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9837.100S 2018-04-20T03:56:23.000+02:00 -18.81841 -18.77257 -18.76477 -13.99092 -10.03852 -9.98849 -9.96883 -9.92682 -9.92527 -9.92150 -9.91995 -9.91397 -9.91255 -9.90686 -9.90634 -9.90587 -9.90503 -9.90196 -9.90186 -9.90157 -9.89892 -9.89816 -9.89795 -9.89689 -9.89678 -9.89415 -1.02015 -0.94736 -0.93632 -0.85232 -0.78048 -0.76848 -0.74064 -0.71724 -0.71183 -0.68337 -0.67399 -0.67142 -0.66505 -0.64361 -0.61869 -0.58934 -0.56408 -0.54985 -0.54910 -0.54304 -0.53396 -0.52759 -0.50613 -0.49011 -0.47870 -0.47047 -0.45304 -0.43715 -0.43184 -0.42441 -0.41864 -0.41280 -0.40861 -0.40195 -0.39864 -0.39553 -0.38946 -0.38443 -0.37597 -0.37388 -0.37198 -0.36401 -0.36011 -0.35877 -0.34909 -0.34335 -0.32791 -0.32297 -0.32149 -0.31978 -0.31518 -0.31220 -0.31119 -0.30487 -0.29913 -0.29702 -0.29607 -0.28797 -0.28191 -0.27125 -0.26288 -0.24586 -0.23551 -0.22615 -0.21741 -0.21493 -0.21147 -0.16331 -0.06162 -0.04362 -0.03662 -0.02762 -0.02594 0.02645 0.05694 0.07845 0.08442 0.08733 0.09571 0.09639 0.09931 0.10123 0.10405 0.10857 0.11117 0.11910 0.12176 0.12446 0.12588 0.13186 0.13973 0.14195 0.14687 0.14935 0.15082 0.15320 0.15807 0.16270 0.16680 0.17324 0.17764 0.17912 0.17962 0.18439 0.19234 0.19740 0.19925 0.20769 0.20797 0.21591 0.21907 0.22039 0.22317 0.22642 0.23024 0.23523 0.24260 0.24597 0.24991 0.26206 0.26385 0.26710 0.27583 0.27828 0.28182 0.28559 0.28769 0.29282 0.29683 0.30350 0.31093 0.32151 0.32408 0.32658 0.33206 0.34089 0.34313 0.34974 0.35472 0.35607 0.36243 0.36613 0.36734 0.37112 0.37637 0.37816 0.37864 0.39003 0.39125 0.39469 0.40066 0.40602 0.41090 0.41643 0.41898 0.42056 0.42401 0.43305 0.43921 0.44291 0.44740 0.45190 0.45631 0.45839 0.47043 0.47299 0.47876 0.48243 0.49217 0.49674 0.50348 0.50858 0.51721 0.53017 0.53466 0.54203 0.55237 0.56934 0.57237 0.58872 0.59273 0.60541 0.61772 0.61901 0.62433 0.63301 0.64151 0.65098 0.66234 0.66431 0.68337 0.69382 0.70310 0.72408 0.72847 0.74286 0.75828 0.78802 0.79193 0.81511 0.82970 0.83678 0.85296 0.85516 0.87057 0.88148 0.89005 0.89553 0.90916 0.92018 0.92941 0.94722 0.95076 0.95720 0.96553 0.96920 0.97695 0.98921 1.00521 1.01395 1.03058 1.04307 1.04492 1.05949 1.06465 1.07909 1.08960 1.09711 1.11031 1.11391 1.12286 1.13779 1.14660 1.15059 1.16551 1.16725 1.20211 1.21355 1.21654 1.22874 1.23551 1.24934 1.25707 1.29265 1.30989 1.33020 1.34627 1.38597 1.40430 1.42150 1.45241 1.51124 1.52256 1.55890 1.58539 1.73507 1.76835 1.86162 22.28501 22.38505 22.44123 22.47569 22.54132 22.55881 22.56033 22.56590 22.56843 22.58623 22.60920 22.63492 22.65169 22.65730 22.67172 22.67706 22.68980 22.69198 22.69965 22.71293 22.77833 22.79813 31.53401 41.52016 41.55559 41.59241 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 O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.327802 -0.225889 -0.477623 -0.004010 -0.126333 0.016230 -0.491204 -0.423508 -0.467315 -0.434193 -0.417540 -0.413759 0.217976 -0.153287 0.396344 0.398861 -0.336975 -0.380541 -0.396026 -0.400903 -0.241643 -0.223675 -0.223451 -0.245883 -0.242035 -0.242201 0.212301 0.243933 0.221072 0.217577 0.217331 0.200718 0.245166 0.220611 0.219777 0.221806 0.206639 0.211694 0.215107 0.215264 0.371784 0.244567 0.276085 0.284625 0.266924 0.224025 0.225953 0.223134 0.226148 0.225636 0.228510 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 N C C C C C C C C C C C C C C C C C C C C C C -0.327802 -0.225889 -0.105838 -0.004010 0.085968 0.260164 -0.052555 -0.005459 -0.001539 0.007390 0.000793 0.016612 0.217976 -0.153287 0.396344 0.398861 -0.092408 -0.104457 -0.111401 -0.133979 -0.017618 0.002278 -0.000317 -0.019736 -0.016399 -0.013691 0.00000 8.18316139e-01 5.22057121e-01 2.66495875e-01 2.54193862e+02 2.56541864e+00 2.52655806e+02 9.48429468e+00 -7.97541240e+00 2.19307836e+02 -0.0007 -0.0006 0.0003 3.1374 3.7019 6.6369 19.3778 28.8930 35.6566 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1628 28.8725 34.2123 40.0362 46.2739 54.8363 70.2116 100.0577 121.8316 167.1791 174.5807 197.3698 210.8331 237.3332 256.9116 270.0022 282.0718 294.2233 330.5817 348.2766 367.0478 389.2326 397.8562 402.2244 405.2588 407.7846 413.2708 440.6949 476.5323 503.5961 517.5373 542.9896 559.0482 590.7915 613.0496 615.3040 616.4962 655.4257 694.4029 697.6703 703.5299 709.6323 735.2040 742.2396 759.0581 768.0257 798.7117 827.4247 836.6775 846.4215 852.6113 862.8061 866.8306 880.8927 897.8703 916.5234 937.2781 938.1997 944.3196 956.0203 980.4685 987.1005 989.4590 989.8039 991.2821 998.3354 999.2439 1003.3791 1017.0963 1029.6416 1030.3939 1037.6927 1063.7063 1069.8861 1081.0871 1091.3603 1094.5800 1118.8408 1134.0381 1148.7190 1151.8386 1169.2619 1171.8068 1176.3087 1180.6795 1191.2600 1195.0809 1195.7608 1208.0791 1249.1401 1265.8098 1284.0114 1309.5230 1311.4877 1315.8038 1319.3167 1323.2202 1325.5007 1331.0826 1335.9477 1337.4396 1349.4906 1357.8533 1362.9436 1378.6807 1379.9797 1383.2030 1431.7183 1435.4054 1450.5543 1454.1639 1459.6750 1464.7367 1471.4769 1476.3546 1480.2156 1499.4541 1589.6372 1593.6003 1606.4180 1610.8789 1635.3042 2970.2045 2972.4261 2978.0087 2981.0490 2992.1217 2997.1949 3011.3000 3017.2008 3031.8260 3039.6282 3045.0132 3052.3495 3059.6782 3087.0763 3122.9756 3123.0509 3132.6158 3135.8405 3145.3055 3153.1501 3158.1682 3169.1618 3170.3845 3181.9964 3523.6137 5.5318 3.8933 3.8184 4.0279 4.2348 4.6609 5.1283 4.9397 6.1092 4.2331 3.7263 3.7717 3.1051 3.6007 3.2703 4.1510 3.6525 4.1040 2.2270 3.9464 3.2639 3.0717 2.1891 2.8409 2.8108 2.3494 2.4091 4.2530 3.7376 2.8650 2.4424 3.2121 6.0901 5.5253 5.5955 6.3851 6.4157 4.9909 6.5118 2.6140 1.8882 1.8411 4.1527 2.3279 1.7896 2.1756 3.4223 2.3245 1.6050 2.1314 1.2580 1.2439 2.6406 2.7534 3.5317 2.3109 2.3640 1.7754 1.8774 3.0865 1.3918 1.6256 3.8134 1.7854 4.9501 1.3535 1.3266 2.6484 4.7523 2.1655 2.2400 2.2697 2.6479 2.1311 1.6011 2.0463 1.8760 1.5120 4.3677 1.1517 2.5257 1.2664 1.0830 1.8573 1.4281 1.2566 1.6802 1.2343 1.3047 1.4777 1.3387 1.3911 1.5135 1.5067 1.2926 1.3636 1.4869 1.2574 1.2935 1.2386 1.3629 1.3188 1.3954 1.3945 7.8492 1.4446 8.7794 2.2015 2.2392 1.0801 1.0784 1.0893 1.0901 1.0925 2.1542 2.2106 1.0844 6.1933 6.3226 5.9966 6.0725 11.5526 1.0652 1.0623 1.0614 1.0645 1.0656 1.0806 1.0847 1.0632 1.0966 1.1000 1.1039 1.1004 1.1020 1.0997 1.0849 1.0847 1.0885 1.0898 1.0935 1.0954 1.0971 1.0961 1.0979 1.0949 1.0647 0.0011 0.0019 0.0026 0.0038 0.0053 0.0083 0.0149 0.0291 0.0534 0.0697 0.0669 0.0866 0.0813 0.1195 0.1272 0.1783 0.1712 0.2093 0.1434 0.2820 0.2591 0.2742 0.2042 0.2708 0.2720 0.2302 0.2424 0.4867 0.5001 0.4281 0.3854 0.5580 1.1214 1.1363 1.2390 1.4243 1.4367 1.2632 1.8500 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