Gaussian 09 GINC-KIMIK2028 CBGUSER 000198023 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 399.13899999999967 0 1 AuxInfo=1/0/N:25,28,17,23,21,13,15,24,18,12,19,27,26,16,20,9,8,22,14,11,7,10,2,1,4,6,5,3/CRV:8.3,9.3,11.3,12.3,13.3,15.3,18.3,25.1,26.1,27.1/rA:54ClClOO1O1O1CCCCCCCCCCCC3C3C3CC3CC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s3s7;s9;s7;s8;s1s11s12;s10s13;s11;s7;s9;s4s10;s16;s16;s2s18s20;s21;s20;s19;s5s23s24;s3s6;s27;s8;s9;s11;s12;s12;s13;s13;s14;s15;s15;s16;s17;s17;s17;s18;s21;s21;s23;s23;s24;s25;s25;s25;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19350.inp" -scrdir="/scratch/" chk=000198023.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 000198023 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 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R56 R57 1 2 3 3 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 16 17 17 17 18 18 19 20 20 21 21 21 23 23 23 24 24 25 25 25 27 28 28 28 14 22 10 27 19 26 27 8 10 12 17 9 13 29 11 18 30 15 19 14 16 31 14 32 33 15 34 35 36 37 38 20 21 39 40 41 42 22 43 25 22 24 23 44 45 26 46 47 26 48 49 50 51 28 52 53 54 1.8118 1.7297 1.4616 1.3817 1.2088 1.2117 1.2057 1.5635 1.5743 1.5373 1.5317 1.5336 1.5371 1.1228 1.5565 1.4987 1.128 1.5456 1.5455 1.5387 1.5493 1.124 1.531 1.1132 1.1089 1.546 1.1015 1.1036 1.1184 1.1095 1.1036 1.5238 1.5416 1.1246 1.0963 1.0998 1.1002 1.3408 1.0917 1.4947 1.4716 1.3427 1.5271 1.1081 1.109 1.5151 1.1096 1.1108 1.4837 1.0944 1.0961 1.1007 1.1045 1.4884 1.1007 1.1031 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 10 10 12 7 7 7 9 9 13 8 8 8 11 11 18 3 3 3 7 7 15 9 9 9 14 14 16 7 7 7 14 14 32 8 8 8 15 15 34 1 1 1 11 11 12 10 10 10 13 13 37 11 11 11 20 20 21 7 7 7 40 40 41 9 9 22 4 4 10 16 16 22 16 16 16 23 23 44 2 2 18 21 21 21 26 26 46 20 20 26 19 19 19 49 49 50 5 5 23 3 3 6 27 27 27 52 52 53 3 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 27 10 12 17 12 17 17 9 13 29 13 29 29 11 18 30 18 30 30 7 15 19 15 19 19 14 16 31 16 31 31 14 32 33 32 33 33 15 34 35 34 35 35 11 12 36 12 36 36 13 37 38 37 38 38 20 21 39 21 39 39 40 41 42 41 42 42 22 43 43 10 25 25 22 24 24 23 44 45 44 45 45 18 20 20 26 46 47 46 47 47 26 48 48 49 50 51 50 51 51 23 24 24 6 28 28 52 53 54 53 54 54 121.3149 99.8856 108.3972 113.1967 115.3326 108.405 111.2401 109.6171 103.7349 108.0714 120.2536 107.8514 106.759 107.0833 113.0383 109.3344 110.6412 108.9597 107.7263 103.3932 110.8815 110.1185 104.7298 113.9432 113.2546 111.8931 109.7235 107.5939 113.5563 106.2445 107.5049 112.9771 109.2227 110.2083 108.9825 109.9638 105.1817 104.1216 112.0281 111.741 111.458 110.9934 106.6038 109.4474 108.8674 104.345 114.9644 109.7402 108.9384 107.2584 110.1867 111.0435 111.0805 111.8432 105.4753 110.5538 111.4214 109.1072 110.8515 106.3013 108.4351 112.2242 111.7131 112.7726 106.8209 106.8304 106.0543 121.6074 116.3387 122.0405 119.9042 122.9459 117.1407 115.2411 121.9461 122.776 111.5334 110.1406 109.9208 109.5781 109.0213 106.5123 118.5319 116.7281 124.739 111.5576 110.7711 110.9841 109.7684 108.5693 104.9642 123.2895 123.4264 113.2841 113.4947 111.077 109.7404 108.4846 107.6521 106.0696 121.6092 122.0069 116.3743 122.4679 108.2651 129.2624 112.92 110.5011 110.8286 107.5339 108.0365 106.7656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 10 10 10 10 10 12 12 12 17 17 17 8 8 8 12 12 12 17 17 17 8 8 8 10 10 10 17 17 17 8 8 8 10 10 10 12 12 12 7 7 7 13 13 13 29 29 29 7 7 7 9 9 9 29 29 29 8 8 8 18 18 18 30 30 30 8 8 11 11 30 30 3 3 3 7 7 7 19 19 19 3 3 7 7 15 15 9 9 9 16 16 16 31 31 31 9 9 9 14 14 14 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 11 11 21 21 39 39 11 11 11 20 20 20 39 39 39 9 9 43 43 4 4 4 10 10 10 16 16 24 24 16 16 22 22 16 16 16 44 44 44 45 45 45 21 21 46 46 47 47 20 20 48 48 3 3 3 6 6 6 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 24 27 27 27 27 27 27 10 10 10 27 27 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 25 25 25 25 25 25 22 22 22 22 24 24 24 24 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 7 15 19 6 28 9 13 29 9 13 29 9 13 29 3 15 19 3 15 19 3 15 19 14 32 33 14 32 33 14 32 33 40 41 42 40 41 42 40 41 42 11 18 30 11 18 30 11 18 30 15 34 35 15 34 35 15 34 35 14 16 31 14 16 31 14 16 31 22 43 22 43 22 43 13 37 38 13 37 38 13 37 38 4 25 4 25 4 25 1 12 36 1 12 36 1 12 36 20 21 39 20 21 39 20 21 39 1 11 36 1 11 36 1 11 36 10 37 38 10 37 38 10 37 38 22 24 22 24 22 24 23 44 45 23 44 45 23 44 45 2 20 2 20 49 50 51 49 50 51 2 18 2 18 26 48 26 48 26 46 47 26 46 47 26 46 47 5 24 5 24 5 24 5 23 5 23 52 53 54 52 53 54 -173.3974 -61.6461 64.4952 -4.8626 175.8437 174.6658 45.0426 -68.0358 -64.2916 166.0852 53.0068 59.6189 -70.0042 176.9174 79.5126 -36.6839 -160.9758 -36.3962 -152.5926 83.1154 -161.8433 81.9603 -42.3317 52.4628 -69.0047 175.9153 163.4174 41.9499 -73.13 -72.6111 165.9214 50.8415 -158.7718 -38.8258 80.515 91.3851 -148.6689 -29.3281 -36.4315 83.5144 -157.1447 65.9737 -171.9234 -51.9337 -174.0466 -51.9438 68.046 -51.4624 70.6404 -169.3698 -36.229 -156.8071 83.6415 -159.0947 80.3272 -39.2242 77.7939 -42.7842 -162.3356 -56.6715 176.342 59.6689 179.7375 52.7509 -63.9221 61.4803 -65.5062 177.8207 -144.8485 36.4556 -24.7615 156.5426 94.2447 -84.4512 -95.3421 143.6265 27.1358 15.5515 -105.4799 138.0294 140.2811 19.2496 -97.2411 -158.3345 22.7325 86.0349 -92.8981 -33.5438 147.5232 -75.21 47.6554 170.845 49.6782 172.5437 -64.2667 167.6351 -69.4994 53.6902 -58.2879 177.9697 58.2726 175.6664 51.924 -67.7731 58.4411 -65.3013 175.0016 77.3696 -45.8059 -169.4223 -161.0274 75.7971 -47.8192 -46.218 -169.3935 66.9902 12.5724 133.0381 -109.4072 133.5324 -106.0019 11.5528 -107.8021 12.6635 130.2182 34.7603 -147.3884 158.8306 -23.3181 -83.5267 94.3246 173.6904 51.7922 -65.2672 50.1169 -71.7813 171.1594 -66.2152 171.8865 54.8272 -178.8639 0.7429 -0.2426 179.3642 -154.3435 -31.7935 85.1734 24.5543 147.1043 -95.9288 173.7185 -5.8948 -4.113 176.2737 0.9788 -179.109 178.6672 -1.4207 -55.6901 -178.2909 65.525 66.5325 -56.0683 -172.2524 -177.2556 60.1436 -56.0405 -147.9869 33.1202 -24.8134 156.2938 89.4036 -89.4893 175.2529 -5.859 -4.6673 174.2208 2.9566 -117.5282 124.3243 -176.2738 63.2415 -54.906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 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 54 54 54 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= 26106 NPrTT= 129950 LenC2= 21975 LenP2D= 66988. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 6.41D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00165 0.00278 0.00499 0.00545 0.00569 0.00683 0.00700 0.00808 0.00849 0.00986 0.01216 0.01402 0.01465 0.01591 0.01766 0.01874 0.01953 0.02073 0.02351 0.02549 0.02595 0.02710 0.03203 0.03364 0.03425 0.03671 0.03773 0.03897 0.04062 0.04122 0.04398 0.04508 0.04621 0.04666 0.04772 0.04925 0.05061 0.05129 0.05219 0.05256 0.05311 0.05475 0.05521 0.05576 0.05605 0.05829 0.05847 0.05926 0.06208 0.06230 0.06828 0.06900 0.07146 0.07292 0.07411 0.07639 0.07719 0.08097 0.08135 0.08252 0.08494 0.08811 0.09335 0.09916 0.10106 0.10944 0.11075 0.12152 0.13465 0.13878 0.14841 0.15383 0.15554 0.15699 0.15922 0.15996 0.15999 0.16016 0.16047 0.16106 0.16193 0.16399 0.16524 0.16725 0.17897 0.18030 0.19254 0.19431 0.19971 0.20445 0.21243 0.22022 0.22440 0.23552 0.24649 0.24770 0.25012 0.25098 0.25492 0.25648 0.26083 0.26424 0.26873 0.27200 0.27296 0.27348 0.27737 0.27840 0.28441 0.28579 0.28648 0.28795 0.29488 0.29917 0.30258 0.30644 0.30885 0.31103 0.31225 0.31375 0.31525 0.31769 0.32047 0.32369 0.32494 0.32565 0.32647 0.32712 0.32767 0.32822 0.32930 0.33011 0.33272 0.33318 0.33342 0.33499 0.33530 0.33564 0.33634 0.33727 0.33885 0.34096 0.34171 0.34243 0.34297 0.34652 0.34687 0.35484 0.37492 0.46520 0.54203 0.54339 0.69774 0.77432 0.97916 RFO step: Lambda=-1.46194840D-07. 1 2 3 0.00082462 0.00000114 0.00000000 0.00000111 0.00000005 0.00000005 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 R56 R57 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 3.65894 3.47846 2.85370 2.64879 2.37600 2.39961 2.36406 2.96053 3.00614 2.92999 2.93800 2.92217 2.91938 2.09978 2.93957 2.86066 2.10116 2.95133 2.92844 2.91278 2.93925 2.10826 2.91854 2.09545 2.08835 2.95698 2.08578 2.08943 2.08090 2.08314 2.08205 2.90877 2.92521 2.10137 2.08672 2.07894 2.08232 2.57516 2.07002 2.87583 2.76919 2.60184 2.91600 2.09652 2.08777 2.88736 2.08586 2.09812 2.78849 2.07033 2.08198 2.08327 2.09036 2.85743 2.08319 2.08891 2.07813 2.06639 1.72812 1.90651 1.96949 2.02336 1.88059 1.94696 1.95215 1.80887 1.85542 2.10973 1.85769 1.86473 1.88803 1.96267 1.90444 1.92665 1.89761 1.88350 1.82745 1.92540 1.92371 1.80717 1.97875 1.99178 1.95556 1.95041 1.85668 2.00625 1.81650 1.86434 2.00020 1.89131 1.94880 1.84941 1.89386 1.87371 1.80508 1.96287 1.93843 1.94573 1.93747 1.87530 1.91735 1.93034 1.75423 2.00420 1.93437 1.90724 1.87000 1.89438 1.91468 1.96426 1.95643 1.86340 1.92463 1.97097 1.87082 1.93205 1.87637 1.88511 1.92776 1.94575 1.95907 1.86103 1.86751 1.89843 2.13170 2.05914 2.09234 2.08834 2.11834 2.07485 2.01734 2.12353 2.14177 1.95056 1.90715 1.90961 1.91018 1.90411 1.88092 2.04917 2.05857 2.17517 1.95434 1.95463 1.91257 1.89584 1.87882 1.86393 2.15134 2.10496 2.02663 1.97021 1.90381 1.89502 1.92947 1.88644 1.87621 2.12886 2.11613 2.03786 2.15027 1.92695 2.20594 1.93553 1.91393 1.91479 1.87598 1.92516 1.89771 -3.11870 -1.18463 1.03063 -0.10545 3.02928 3.14044 0.84040 -1.12194 -1.02009 2.96305 1.00071 1.15620 -1.14384 -3.10619 1.31699 -0.70102 -2.86867 -0.71837 -2.73638 1.37916 -2.91347 1.35171 -0.81594 0.83648 -1.22442 2.99868 2.76930 0.70840 -1.35169 -1.35290 2.86938 0.80929 -3.02695 -0.96117 1.17371 1.36673 -2.85068 -0.71580 -0.87291 1.19287 -2.95544 1.09793 -3.05298 -0.96374 -3.04897 -0.91669 1.17255 -0.92148 1.21080 -2.98315 -0.65030 -2.75176 1.42903 -2.85383 1.32790 -0.77450 1.30526 -0.79619 -2.89859 -0.98315 3.01965 0.99106 -3.13735 0.86544 -1.16315 1.08288 -1.19751 3.05708 -2.45197 0.68953 -0.34171 2.79979 1.72985 -1.41183 -1.62276 2.53500 0.50497 0.32447 -1.80095 2.45220 2.48360 0.35818 -1.67185 -2.65031 0.55224 1.59094 -1.48969 -0.47259 2.72996 -1.34789 0.84079 3.01236 0.90360 3.09227 -1.01934 2.93632 -1.15819 1.01339 -0.99867 3.11286 1.03886 3.03049 0.85883 -1.21517 1.02526 -1.14639 3.06279 1.40652 -0.77538 -2.96119 -2.79218 1.30911 -0.87670 -0.78468 -2.96658 1.13080 0.19320 2.27417 -1.90815 2.30629 -1.89593 0.20493 -1.88679 0.19418 2.29504 0.58932 -2.58690 2.78317 -0.39304 -1.44476 1.66222 3.03946 0.92265 -1.13290 0.87186 -1.24494 2.98269 -1.17805 2.98833 0.93278 3.10305 -0.06446 -0.03845 3.07722 -2.69933 -0.54715 1.49254 0.38021 2.53239 -1.71110 3.04784 -0.06771 -0.05874 3.10890 -0.02224 -3.13835 3.08223 -0.03387 -0.96164 -3.09620 1.12188 1.15341 -0.98114 -3.04626 -3.07566 1.07297 -0.99214 -2.62612 0.54298 -0.45837 2.71072 1.55381 -1.56028 3.11591 -0.05297 -0.05012 3.06419 0.74230 -1.32681 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-0.00003 -0.00008 0.00003 0.00001 0.00003 -0.00003 -0.00006 0.00006 -0.00004 0.00001 0.00004 0.00001 -0.00001 0.00002 0.00001 0.00004 0.00003 -0.00003 0.00000 -0.00003 -0.00004 0.00004 0.00002 0.00002 -0.00006 0.00000 0.00000 0.00006 -0.00003 -0.00001 0.00001 -0.00005 -0.00004 -0.00005 -0.00010 -0.00005 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00005 -0.00001 0.00001 -0.00007 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00022 0.00003 0.00005 -0.00027 0.00012 0.00002 0.00003 -0.00002 -0.00021 -0.00001 -0.00009 0.00015 0.00019 0.00000 -0.00007 0.00000 0.00005 0.00005 -0.00002 0.00001 0.00007 -0.00002 -0.00009 -0.00001 0.00004 -0.00006 0.00002 0.00000 -0.00008 0.00008 0.00007 0.00007 0.00000 0.00000 0.00000 -0.00006 -0.00001 0.00002 -0.00003 0.00003 -0.00008 0.00000 0.00006 0.00008 0.00008 0.00021 -0.00014 -0.00010 -0.00007 -0.00004 0.00008 -0.00002 -0.00008 0.00005 0.00002 0.00008 -0.00001 0.00001 -0.00005 -0.00002 -0.00002 0.00002 0.00004 -0.00004 0.00003 0.00001 -0.00006 -0.00011 0.00003 0.00008 -0.00010 0.00000 0.00008 -0.00009 0.00002 0.00007 -0.00002 0.00001 0.00001 -0.00002 0.00006 -0.00003 -0.00010 -0.00008 0.00018 0.00013 -0.00009 0.00008 0.00004 -0.00010 -0.00006 -0.00002 0.00001 0.00001 -0.00010 0.00001 0.00017 0.00004 -0.00014 0.00002 -0.00006 0.00004 0.00004 0.00001 0.00007 -0.00008 0.00014 -0.00001 -0.00002 -0.00008 -0.00004 0.00000 0.00012 0.00006 0.00014 0.00021 -0.00014 0.00003 0.00030 0.00019 0.00020 0.00048 0.00036 0.00009 0.00037 0.00025 -0.00003 -0.00008 -0.00005 -0.00016 -0.00021 -0.00019 -0.00031 -0.00036 -0.00033 -0.00012 -0.00017 -0.00016 0.00003 -0.00002 -0.00001 0.00017 0.00012 0.00013 -0.00036 -0.00029 -0.00036 -0.00028 -0.00021 -0.00028 -0.00047 -0.00040 -0.00047 0.00004 0.00005 -0.00002 -0.00036 -0.00034 -0.00042 -0.00003 -0.00001 -0.00009 -0.00043 -0.00033 -0.00040 -0.00015 -0.00005 -0.00012 -0.00046 -0.00036 -0.00044 -0.00029 -0.00014 -0.00023 -0.00024 -0.00008 -0.00018 -0.00026 -0.00011 -0.00020 0.00002 0.00004 0.00001 0.00003 0.00007 0.00009 -0.00024 -0.00017 -0.00022 -0.00024 -0.00017 -0.00022 -0.00029 -0.00022 -0.00028 -0.00010 0.00025 -0.00009 0.00025 0.00001 0.00035 0.00019 0.00025 -0.00004 0.00009 0.00015 -0.00015 0.00018 0.00024 -0.00006 0.00015 0.00015 0.00018 0.00029 0.00029 0.00032 0.00020 0.00020 0.00023 0.00000 -0.00006 0.00025 0.00005 -0.00001 0.00029 0.00001 -0.00005 0.00026 0.00042 0.00044 0.00044 0.00035 0.00038 0.00038 0.00037 0.00039 0.00039 -0.00017 -0.00026 -0.00015 -0.00024 -0.00021 -0.00031 0.00020 0.00024 0.00027 0.00013 0.00017 0.00020 0.00019 0.00022 0.00025 -0.00005 -0.00004 -0.00007 -0.00006 0.00294 0.00294 0.00307 0.00259 0.00259 0.00272 0.00014 0.00012 0.00024 0.00022 -0.00011 0.00001 -0.00022 -0.00010 0.00025 0.00017 0.00026 0.00024 0.00016 0.00024 0.00022 0.00014 0.00022 0.00021 -0.00058 0.00021 -0.00058 0.00011 -0.00068 -0.00022 0.00056 -0.00033 0.00044 0.00315 0.00316 0.00318 0.00279 0.00281 0.00282 3.65842 3.47857 2.85386 2.64898 2.37600 2.39952 2.36402 2.96044 3.00618 2.93000 2.93803 2.92214 2.91932 2.09984 2.93953 2.86067 2.10121 2.95134 2.92842 2.91280 2.93925 2.10830 2.91857 2.09542 2.08835 2.95695 2.08574 2.08946 2.08092 2.08316 2.08199 2.90877 2.92521 2.10143 2.08669 2.07894 2.08232 2.57510 2.06998 2.87578 2.76910 2.60179 2.91597 2.09651 2.08779 2.88735 2.08586 2.09812 2.78844 2.07032 2.08199 2.08320 2.09036 2.85740 2.08318 2.08889 2.07813 2.06661 1.72815 1.90656 1.96921 2.02348 1.88061 1.94699 1.95214 1.80866 1.85540 2.10965 1.85784 1.86492 1.88803 1.96260 1.90444 1.92669 1.89765 1.88348 1.82746 1.92547 1.92369 1.80708 1.97874 1.99182 1.95549 1.95043 1.85668 2.00616 1.81658 1.86441 2.00027 1.89131 1.94879 1.84941 1.89379 1.87370 1.80510 1.96285 1.93846 1.94565 1.93747 1.87535 1.91743 1.93041 1.75444 2.00406 1.93427 1.90717 1.86996 1.89446 1.91466 1.96418 1.95648 1.86342 1.92471 1.97096 1.87082 1.93200 1.87636 1.88508 1.92778 1.94579 1.95903 1.86106 1.86751 1.89838 2.13160 2.05917 2.09242 2.08824 2.11834 2.07493 2.01725 2.12354 2.14184 1.95054 1.90716 1.90961 1.91016 1.90417 1.88089 2.04907 2.05849 2.17535 1.95446 1.95454 1.91265 1.89588 1.87872 1.86387 2.15132 2.10497 2.02663 1.97011 1.90383 1.89519 1.92952 1.88629 1.87623 2.12880 2.11617 2.03790 2.15028 1.92703 2.20585 1.93567 1.91391 1.91477 1.87590 1.92513 1.89771 -3.11858 -1.18458 1.03077 -0.10524 3.02914 3.14047 0.84071 -1.12176 -1.01989 2.96353 1.00107 1.15629 -1.14348 -3.10594 1.31696 -0.70110 -2.86872 -0.71853 -2.73659 1.37898 -2.91378 1.35135 -0.81627 0.83637 -1.22458 2.99852 2.76932 0.70837 -1.35171 -1.35273 2.86950 0.80942 -3.02731 -0.96146 1.17334 1.36644 -2.85089 -0.71609 -0.87338 1.19247 -2.95591 1.09797 -3.05293 -0.96376 -3.04932 -0.91703 1.17213 -0.92151 1.21078 -2.98324 -0.65073 -2.75208 1.42862 -2.85398 1.32785 -0.77462 1.30480 -0.79655 -2.89903 -0.98344 3.01951 0.99083 -3.13759 0.86536 -1.16333 1.08262 -1.19762 3.05688 -2.45196 0.68957 -0.34171 2.79982 1.72993 -1.41173 -1.62300 2.53484 0.50475 0.32423 -1.80112 2.45198 2.48331 0.35795 -1.67213 -2.65041 0.55248 1.59085 -1.48944 -0.47259 2.73031 -1.34770 0.84104 3.01232 0.90368 3.09242 -1.01948 2.93650 -1.15795 1.01333 -0.99852 3.11301 1.03904 3.03078 0.85912 -1.21485 1.02546 -1.14620 3.06302 1.40652 -0.77544 -2.96094 -2.79213 1.30910 -0.87641 -0.78467 -2.96662 1.13106 0.19362 2.27461 -1.90771 2.30664 -1.89555 0.20531 -1.88642 0.19457 2.29543 0.58915 -2.58716 2.78302 -0.39329 -1.44496 1.66191 3.03966 0.92289 -1.13263 0.87200 -1.24478 2.98289 -1.17786 2.98856 0.93304 3.10300 -0.06449 -0.03852 3.07717 -2.69639 -0.54421 1.49561 0.38280 2.53498 -1.70839 3.04797 -0.06759 -0.05850 3.10912 -0.02236 -3.13834 3.08201 -0.03397 -0.96139 -3.09602 1.12214 1.15364 -0.98099 -3.04602 -3.07545 1.07311 -0.99192 -2.62591 0.54240 -0.45817 2.71014 1.55392 -1.56096 3.11569 -0.05241 -0.05046 3.06463 0.74544 -1.32364 2.87644 -2.40364 1.81046 -0.27264 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000013 0.006372 0.000825 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.125719e-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 R56 R57 1 2 3 3 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 16 17 17 17 18 18 19 20 20 21 21 21 23 23 23 24 24 25 25 25 27 28 28 28 14 22 10 27 19 26 27 8 10 12 17 9 13 29 11 18 30 15 19 14 16 31 14 32 33 15 34 35 36 37 38 20 21 39 40 41 42 22 43 25 22 24 23 44 45 26 46 47 26 48 49 50 51 28 52 53 54 1.9362 1.8407 1.5101 1.4017 1.2573 1.2698 1.251 1.5666 1.5908 1.5505 1.5547 1.5463 1.5449 1.1112 1.5556 1.5138 1.1119 1.5618 1.5497 1.5414 1.5554 1.1156 1.5444 1.1089 1.1051 1.5648 1.1037 1.1057 1.1012 1.1023 1.1018 1.5393 1.548 1.112 1.1042 1.1001 1.1019 1.3627 1.0954 1.5218 1.4654 1.3768 1.5431 1.1094 1.1048 1.5279 1.1038 1.1103 1.4756 1.0956 1.1017 1.1024 1.1062 1.5121 1.1024 1.1054 1.0997 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 10 10 12 7 7 7 9 9 13 8 8 8 11 11 18 3 3 3 7 7 15 9 9 9 14 14 16 7 7 7 14 14 32 8 8 8 15 15 34 1 1 1 11 11 12 10 10 10 13 13 37 11 11 11 20 20 21 7 7 7 40 40 41 9 9 22 4 4 10 16 16 22 16 16 16 23 23 44 2 2 18 21 21 21 26 26 46 20 20 26 19 19 19 49 49 50 5 5 23 3 3 6 27 27 27 52 52 53 3 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 27 10 12 17 12 17 17 9 13 29 13 29 29 11 18 30 18 30 30 7 15 19 15 19 19 14 16 31 16 31 31 14 32 33 32 33 33 15 34 35 34 35 35 11 12 36 12 36 36 13 37 38 37 38 38 20 21 39 21 39 39 40 41 42 41 42 42 22 43 43 10 25 25 22 24 24 23 44 45 44 45 45 18 20 20 26 46 47 46 47 47 26 48 48 49 50 51 50 51 51 23 24 24 6 28 28 52 53 54 53 54 54 118.3953 99.0138 109.2349 112.8434 115.9301 107.7499 111.5525 111.85 103.6406 106.3075 120.8788 106.4377 106.8411 108.176 112.4527 109.1162 110.3889 108.7248 107.9168 104.705 110.3171 110.2206 103.5431 113.3742 114.1208 112.0451 111.75 106.3799 114.9494 104.0777 106.8189 114.6032 108.3641 111.6578 105.9632 108.5099 107.3556 103.4237 112.4642 111.064 111.4822 111.009 107.4466 109.8563 110.6001 100.5098 114.8324 110.8314 109.2768 107.1433 108.5399 109.7033 112.5438 112.0953 106.7652 110.2729 112.9282 107.1898 110.6981 107.5081 108.0087 110.4527 111.4834 112.2465 106.6292 107.0002 108.7723 122.1377 117.9801 119.8822 119.6531 121.3717 118.8803 115.5852 121.669 122.7145 111.7591 109.2718 109.4123 109.4452 109.0974 107.7686 117.4087 117.9475 124.6279 111.9753 111.9921 109.5825 108.6237 107.6487 106.7952 123.2625 120.6053 116.1172 112.8847 109.0804 108.5765 110.5507 108.0849 107.4987 121.9748 121.2454 116.7606 123.2016 110.4063 126.3908 110.8978 109.6598 109.7093 107.4856 110.3038 108.7308 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 27 27 27 10 10 10 10 10 12 12 12 17 17 17 8 8 8 12 12 12 17 17 17 8 8 8 10 10 10 17 17 17 8 8 8 10 10 10 12 12 12 7 7 7 13 13 13 29 29 29 7 7 7 9 9 9 29 29 29 8 8 8 18 18 18 30 30 30 8 8 11 11 30 30 3 3 3 7 7 7 19 19 19 3 3 7 7 15 15 9 9 9 16 16 16 31 31 31 9 9 9 14 14 14 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 11 11 21 21 39 39 11 11 11 20 20 20 39 39 39 9 9 43 43 4 4 4 10 10 10 16 16 24 24 16 16 22 22 16 16 16 44 44 44 45 45 45 21 21 46 46 47 47 20 20 48 48 3 3 3 6 6 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 24 27 27 27 27 27 10 10 10 27 27 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 18 18 18 18 18 18 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 25 25 25 25 25 25 22 22 22 22 24 24 24 24 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 28 28 28 28 28 7 15 19 6 28 9 13 29 9 13 29 9 13 29 3 15 19 3 15 19 3 15 19 14 32 33 14 32 33 14 32 33 40 41 42 40 41 42 40 41 42 11 18 30 11 18 30 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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|-DE/DX = 0.0|-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 0 0 399.13899999999967 AuxInfo=1/0/N:25,28,17,23,21,13,15,24,18,12,19,27,26,16,20,9,8,22,14,11,7,10,2,1,4,6,5,3/CRV:8.3,9.3,11.3,12.3,13.3,15.3,18.3,25.1,26.1,27.1/rA:54ClClOO1O1O1CCCCCCCCCCCC3C3C3CC3CC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s3s7;s9;s7;s8;s1s11s12;s10s13;s11;s7;s9;s4s10;s16;s16;s2s18s20;s21;s20;s19;s5s23s24;s3s6;s27;s8;s9;s11;s12;s12;s13;s13;s14;s15;s15;s16;s17;s17;s17;s18;s21;s21;s23;s23;s24;s25;s25;s25;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2885720 0.0892183 0.0813028 -18.74833 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0.00023 -0.00108 0.00395 0.00082 0.00184 0.01185 -0.00380 -0.00458 -0.00443 0.01107 -0.00834 -0.00029 0.00573 -0.00545 -0.01740 -0.01798 0.00531 0.01168 0.01246 0.00807 0.01005 0.03613 0.02265 0.03228 -0.00886 0.00161 0.03375 0.02678 0.03367 0.00044 -0.00743 -0.02552 0.00406 -0.00934 0.05339 -0.00402 -0.03137 -0.05353 0.02522 -0.08724 0.02347 0.02087 0.05434 0.08819 0.00671 -0.03450 0.05379 -0.00198 -0.01220 -0.02168 -0.01354 0.00219 -0.00476 0.00096 -0.00853 0.00689 -0.01264 -0.01928 0.00509 -0.02012 -0.01898 0.00886 -0.00257 0.00672 0.00223 -0.00169 -0.00547 0.03063 -0.00008 0.00207 0.02575 -0.25242 -0.00426 0.01701 0.00648 0.00765 -0.49756 -0.10851 -0.16824 -0.33531 -0.40938 -0.33697 0.14641 0.14731 -0.36297 0.06624 -0.07685 -0.06557 -0.04235 0.11496 -0.12298 -0.45378 0.62175 -0.30896 0.13969 -0.42574 -0.65521 0.06801 0.62865 -0.79329 0.63035 -0.58441 -0.06373 0.64707 -0.88744 -0.45454 0.01073 -0.16902 0.08033 -0.28325 -0.07860 -0.04210 -0.02980 0.07842 -0.19861 -0.12675 0.02053 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-0.56921 0.41070 0.04957 0.00911 0.97906 -0.26159 -0.20691 -0.03433 -0.01969 0.07911 0.20443 -0.01027 0.35391 0.36398 0.52456 -0.13604 -0.24957 -0.06967 0.11005 0.02495 0.09185 0.03357 -0.09210 0.10596 -0.06007 0.01653 0.08398 0.01190 0.09502 -0.00066 -0.01714 -0.28723 0.01095 -0.00342 -0.00176 0.00035 0.00199 0.00384 -0.00128 -0.00308 -0.00094 -0.00025 -0.00276 -0.01995 -0.09324 0.01064 0.00254 0.00256 -0.00204 -0.01816 0.01980 -0.10401 -0.05887 0.00587 -0.03074 0.00153 -0.00562 -0.00106 -0.01436 0.01102 0.00297 -0.00172 0.00087 0.00356 -0.00093 -0.02949 -0.00236 -0.00131 -0.00636 0.00000 -0.00061 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 53 H 1S 2S 54 H 1S 2S 1 -3.5824 1.1384 2.8862 4.7391 -240.5749 -179.2647 -174.9855 2.9893 -22.0501 4.7787 -42.2999 19.0104 23.2895 2.9893 -22.0501 4.7787 -289.1558 -15.7046 88.7784 -44.0477 55.2836 11.3226 -48.1479 -15.1590 30.0768 -13.2186 -16077.9475 -3063.6758 -1696.2987 151.1408 -776.6738 313.3982 -41.3263 -122.3486 -60.3230 -2548.7222 -2510.8992 -792.6164 46.6665 34.4301 173.6104 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.13899999999967 AuxInfo=1/0/N:25,28,17,23,21,13,15,24,18,12,19,27,26,16,20,9,8,22,14,11,7,10,2,1,4,6,5,3/CRV:8.3,9.3,11.3,12.3,13.3,15.3,18.3,25.1,26.1,27.1/rA:54ClClOO1O1O1CCCCCCCCCCCC3C3C3CC3CC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s3s7;s9;s7;s8;s1s11s12;s10s13;s11;s7;s9;s4s10;s16;s16;s2s18s20;s21;s20;s19;s5s23s24;s3s6;s27;s8;s9;s11;s12;s12;s13;s13;s14;s15;s15;s16;s17;s17;s17;s18;s21;s21;s23;s23;s24;s25;s25;s25;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2687847 0.0879005 0.0795024 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= 328 328 328 328 328 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 26106 NPrTT= 129950 LenC2= 21860 LenP2D= 66498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 6.73D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 327 327 327 327 328 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -2072.64756110394 -2072.62778421706 0.019776886883 -2073.04785806680 -0.420073849746 -2072.96430311515 0.083554951649 -2073.23879955602 -0.274496440863 -2073.25623541546 -0.017435859441 -2073.25816011556 -0.001924700104 -2073.25867785316 -0.000517737597 -2073.25869236652 -0.000014513360 -2073.25891715929 -0.000224792775 -2073.25892796276 -0.000010803466 -2073.25892021295 0.000007749812 -2073.25893096433 -0.000010751386 -2073.25893124409 -0.000000279753 -2073.25893124874 -0.000000004652 -2073.25893124917 -0.000000000432 -2073.25893124932 -0.000000000147 -2073.25893124926 0.000000000058 -2073.25893125 18 2.066523452759e+03 -1.122550402684e+04 3.910041466870e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386146 IEndB= 386146 NGot= 939524096 MDV= 939276043 LenX= 939276043 LenY= 939154498 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. -1.40942261e+00 4.47863491e-01 1.13551151e+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 17 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012450277 0.029320840 -0.026098309 0.022991115 -0.043526710 -0.006012611 0.015554841 0.002746212 0.010463207 -0.026693592 -0.001548904 -0.068352650 0.077161720 -0.013329847 0.028983769 -0.061891502 -0.021987290 -0.026451580 -0.001251376 -0.003024237 0.004215500 -0.002539622 -0.001203803 -0.000153875 -0.001505695 0.004788207 0.002162321 -0.003166597 0.000579722 -0.003713227 0.002477727 -0.005517997 -0.002886897 -0.010858714 0.002016351 0.010485303 0.005253864 -0.005338572 -0.003025240 -0.001476794 -0.007744601 0.030156899 -0.007730701 -0.007973261 -0.009951423 0.001387338 0.005879848 0.000925815 0.000287976 -0.004983153 -0.016371731 -0.019524822 0.005894160 -0.005512580 0.024527632 -0.003795662 0.056452188 -0.029816564 -0.000394360 -0.010982664 -0.004151974 0.007580688 -0.001746556 0.004146422 0.025907102 0.010565337 0.001758063 0.013213481 0.002978379 0.031312830 -0.000637476 0.011502931 -0.007951069 0.016076652 0.009934473 -0.065699080 0.009486780 -0.026293897 0.046764822 0.017885665 0.021613000 0.001223311 -0.003456778 0.020964545 0.000090356 0.004496306 -0.006236368 0.000632188 -0.005074328 0.009395863 -0.000229662 0.003006278 -0.006326393 0.004256555 -0.001122176 -0.004172267 0.003653145 0.000599121 -0.000151503 0.000440364 -0.002009631 0.000465594 0.000982701 0.001882310 -0.001609879 -0.003123208 -0.005165849 -0.007424953 0.001612554 0.002208428 0.003859217 0.000821270 0.002323276 0.000677442 -0.003658458 -0.001587309 0.007326866 -0.001429848 0.003529069 0.001279513 -0.000707580 0.003181542 -0.000587383 -0.002467463 -0.002061889 0.000136033 0.002221212 -0.003604499 -0.001541956 -0.000124669 -0.002474760 0.000117416 0.000652183 -0.002299774 -0.000792090 0.000935562 -0.004060681 -0.000991859 -0.002028662 -0.002015905 -0.001263573 -0.002593526 -0.002447048 -0.001298155 0.002986152 -0.000610741 0.002775302 -0.000427572 0.000191944 -0.003812889 -0.000434064 -0.002209179 0.000433915 -0.000499361 0.000481447 -0.003403999 -0.001847552 -0.001702778 -0.000456382 -0.002752455 -0.000366231 -0.000247939 0.077161720 0.015884581 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2073.29238209509 -2073.29238641871 -0.000004323624 -2073.29289499414 -0.000508575431 -2073.29287407752 0.000020916616 -2073.29290534103 -0.000031263509 -2073.29290634571 -0.000001004675 -2073.29290669783 -0.000000352124 -2073.29290671277 -0.000000014938 -2073.29290671351 -0.000000000745 -2073.29290671371 -0.000000000194 -2073.29290671367 0.000000000034 -2073.29290671 11 2.064999747347e+03 -1.112163638659e+04 3.858898184929e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386146 IEndB= 386146 NGot= 939524096 MDV= 939276043 LenX= 939276043 LenY= 939154498 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 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V V V V V V V V V V V V V V V V V V -100.711491 -100.696800 -18.827252 -18.783323 -18.771213 -18.749944 -10.053221 -10.007703 -9.993358 -9.986736 -9.985871 -9.983339 -9.955440 -9.948406 -9.944488 -9.940048 -9.939487 -9.939478 -9.928848 -9.928336 -9.925931 -9.918664 -9.918205 -9.913039 -9.912220 -9.910739 -9.910676 -9.895675 -9.190443 -9.175692 -7.016155 -7.002477 -7.002237 -7.000667 -6.988253 -6.988085 -1.029289 -0.969719 -0.952863 -0.941515 -0.834946 -0.812593 -0.790160 -0.771104 -0.755025 -0.719523 -0.717067 -0.711059 -0.693423 -0.691952 -0.678602 -0.664990 -0.647157 -0.628587 -0.592488 -0.583057 -0.570370 -0.559750 -0.548530 -0.533924 -0.509632 -0.495670 -0.483603 -0.475952 -0.459445 -0.453931 -0.447081 -0.444531 -0.441743 -0.436803 -0.428477 -0.419922 -0.418756 -0.411511 -0.406982 -0.400795 -0.396139 -0.391290 -0.389329 -0.384836 -0.382586 -0.377206 -0.371814 -0.367650 -0.364064 -0.361103 -0.358181 -0.354374 -0.348738 -0.344653 -0.342365 -0.335286 -0.330671 -0.329047 -0.321505 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1.902553 1.968525 2.082184 1.806797 1.791468 2.098471 1.679273 2.050748 2.147787 1.939171 2.184299 2.085033 1.841238 2.119452 2.071357 2.029286 2.245442 2.175611 2.146172 1.856393 2.005557 1.928938 2.164993 1.980726 2.220437 2.169785 2.395383 2.049283 2.156601 2.693512 2.322166 1.983026 2.091272 2.346110 2.414495 2.349087 2.430444 2.483599 2.182359 2.198228 2.350438 2.153597 2.061138 2.166314 2.080079 2.380525 2.351641 2.510498 2.346727 2.316316 2.620570 2.583134 2.356033 2.349949 2.387501 2.587485 2.158410 2.445048 2.795029 2.582401 2.570596 2.537365 2.534189 2.582785 2.479230 2.553435 2.534234 2.539346 2.725264 2.580220 2.610412 2.663366 2.801251 2.849458 2.665847 2.815884 2.623951 2.819681 2.888715 2.745955 2.703112 2.933202 2.847071 3.040233 2.944183 2.921376 3.026493 2.922790 3.010050 3.008608 2.965592 3.066788 2.668256 2.936891 2.964978 2.904442 3.047916 2.854054 2.851272 2.968617 2.901748 2.960733 2.864931 2.885442 2.984012 3.044957 2.926769 2.889909 3.068574 2.877917 2.754411 2.842691 2.808387 2.777512 2.782349 3.017599 2.917709 2.909391 2.880743 3.036116 3.103723 3.051978 2.918952 3.136662 3.260561 3.414893 3.398711 3.534125 5.121829 4.827509 5.150049 5.434068 16.517818 16.576372 16.533372 16.518285 16.556794 16.512172 34.804090 34.877358 57.412686 57.405849 57.417400 57.409128 57.413845 57.414409 57.401644 57.405672 57.392669 57.400922 57.400519 57.393643 57.402996 57.385706 57.401445 57.388768 57.390868 57.385665 57.399057 57.394775 57.399030 57.395053 105.842852 105.842606 105.843035 105.843705 561.834210 561.968510 2.064999747347D+03 PT57738.100S Mon Nov 6 06:37:24 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|53 H 1S|2S|54 H 1S|2S 0.74381 1.22406 0.97413 1.01078 1.07946 0.92855 1.80217 1.79537 1.79134 0.22732 0.22814 0.22818 0.91616 0.82700 0.77896 0.93797 0.82235 0.69743 0.74381 1.22405 0.97447 1.00952 1.08749 0.92418 1.79877 1.78816 1.80211 0.22720 0.22809 0.22744 0.87754 0.74240 0.91462 0.84633 0.63380 0.95051 1.13231 0.85929 0.93867 0.92108 1.18492 1.22166 1.04515 0.33660 0.43053 0.23541 1.13245 0.85918 0.97347 0.85483 1.11863 1.18967 1.09691 0.34600 0.38229 0.20775 1.13245 0.85921 0.97452 0.84037 1.07531 1.34351 0.98475 0.21522 0.43061 0.32365 1.13244 0.85920 0.97142 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0.21678 0.51266 0.24748 0.51477 0.25005 0.51229 0.22127 0.51469 0.22232 0.51343 0.26557 0.51398 0.24263 0.50747 0.24509 0.50624 0.25724 0.50759 0.21304 0.51148 0.23282 0.50538 0.23578 0.50017 0.22433 0.50665 0.23802 0.50249 0.24500 0.50326 0.24583 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 53 54 Cl Cl O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.013184 -0.000507 -0.305619 -0.161189 -0.179601 -0.196767 0.346657 -0.125527 -0.171223 0.213911 -0.144896 -0.536804 -0.566668 -0.565079 -0.517686 -0.195334 -0.841304 -0.181538 0.144918 0.589393 -0.474970 -0.437435 -0.557026 -0.561148 -0.821311 0.149729 0.271275 -0.788492 0.256886 0.243001 0.263264 0.258883 0.244596 0.215972 0.250470 0.310012 0.275483 0.248215 0.279640 0.239867 0.235180 0.266448 0.262996 0.221007 0.243389 0.247444 0.236522 0.279369 0.255705 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0.65542 0.66200 0.67317 0.69060 0.69812 0.70322 0.71901 0.73149 0.74039 0.74677 0.75816 0.77784 0.78020 0.78825 0.80299 0.82547 0.83627 0.83761 0.84843 0.85830 0.86914 0.87192 0.87881 0.88799 0.90132 0.91090 0.92804 0.92956 0.93698 0.94512 0.95899 0.97097 0.97458 0.98692 0.99704 1.00827 1.02546 1.03449 1.04223 1.04640 1.05297 1.06271 1.07122 1.07952 1.08802 1.10014 1.11052 1.11415 1.12991 1.14336 1.15471 1.15990 1.17293 1.18139 1.18491 1.19662 1.20481 1.21521 1.23626 1.25035 1.25469 1.28147 1.28793 1.30927 1.31952 1.33868 1.36657 1.38482 1.39635 1.46536 1.47451 1.50793 1.58002 1.63845 1.67596 1.71126 1.73544 1.80592 5.87513 5.90804 5.92965 5.93158 5.93823 5.96546 8.75369 8.83961 22.32897 22.36646 22.45549 22.47927 22.51091 22.56338 22.57897 22.58820 22.59110 22.60449 22.60722 22.62366 22.62969 22.65585 22.66231 22.68527 22.69395 22.70412 22.71986 22.72658 22.73293 22.75555 41.51939 41.54973 41.55665 41.56131 217.63745 217.74501 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71149 -100.69680 -18.82725 -18.78332 -18.77121 -18.74994 -10.05322 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0.76737 0.85511 0.14070 -0.04482 0.24685 1.17424 0.81413 0.72303 0.66324 0.86962 0.88473 0.93224 0.09525 0.14741 0.23735 1.17437 0.81390 0.74666 0.65891 0.90293 0.93828 0.77712 0.10931 0.19872 0.21430 1.17418 0.81425 0.72456 0.72638 0.93430 0.89738 0.91339 0.21574 0.18618 0.20337 1.17463 0.81388 0.79137 0.35448 0.83420 0.92554 0.70232 0.05046 0.03620 0.15045 1.17468 0.81395 0.81393 0.23096 0.80416 0.72509 0.89704 0.07481 0.14284 0.04381 1.17416 0.81432 0.72596 0.72150 0.95241 0.93655 0.85849 0.22504 0.20933 0.14555 0.51493 0.23012 0.50849 0.23143 0.50881 0.24980 0.50621 0.24288 0.51176 0.24142 0.51593 0.26737 0.51536 0.23632 0.51568 0.17959 0.50743 0.20983 0.51276 0.24192 0.50797 0.21453 0.51060 0.25763 0.51130 0.24511 0.51203 0.23473 0.51172 0.23006 0.51246 0.27205 0.51454 0.24463 0.50862 0.24044 0.50599 0.25955 0.50615 0.21235 0.51024 0.24041 0.50419 0.23891 0.49960 0.22553 0.50424 0.24952 0.50179 0.24644 0.50436 0.24212 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 53 54 Cl Cl O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.087429 -0.051052 -0.301137 -0.193743 -0.222065 -0.228201 0.293946 -0.105142 -0.197063 0.230651 -0.105514 -0.512018 -0.564398 -0.506467 -0.506361 -0.200235 -0.806125 -0.178988 0.139578 0.561761 -0.467312 -0.381229 -0.541237 -0.534505 -0.789728 0.166458 0.278731 -0.763324 0.254949 0.260082 0.241391 0.250904 0.246825 0.216700 0.248320 0.304734 0.282740 0.245316 0.277492 0.231772 0.243599 0.253239 0.258221 0.215483 0.240835 0.250941 0.234463 0.281491 0.249346 0.256902 0.274865 0.246246 0.251776 0.253515 0.00000 -1.37850061e+00 4.80217012e-01 1.01576525e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5038 1.2206 2.5818 4.5202 -249.3168 -180.1176 -175.4287 5.3117 -23.1833 5.7500 -47.6958 21.5034 26.1923 5.3117 -23.1833 5.7500 -268.7001 -12.9042 72.7516 -52.5390 58.1735 -7.7605 -58.0294 -17.1882 31.4723 -7.5128 -16648.3320 -3305.0648 -1784.4584 281.1239 -976.6954 334.4229 64.7540 -206.8691 27.3728 -2597.3498 -2590.9557 -846.4091 70.5986 11.9756 183.7239 0 -2073.2929067 9.923E-9 2.247E-5 -35.4606449,15.9872867,19.4733582,3.9491531,-17.2361876,4.2750138 C01 [X(C22H26Cl2O4)] -1.3785006 0.480217 1.0157653 @ -0.000014183 -0.000026887 0.000048457 -0.000012094 0.000028097 -0.000010724 0.000029927 0.000002149 -0.000052301 0.000026995 0.000025007 0.000000528 -0.000063503 0.000017312 -0.000000453 -0.000000188 -0.000027789 0.000018806 -0.000020719 -0.000023156 0.000036353 0.000038517 0.000013835 -0.000012759 -0.000003298 0.000011714 0.000021923 -0.000009899 -0.000030039 -0.000035137 -0.000016201 -0.000000805 -0.000011907 0.000011933 -0.000009165 0.000004126 -0.000007065 0.000038834 -0.000028420 0.000014993 0.000051063 -0.000054187 0.000025900 -0.000036759 0.000042241 -0.000000821 -0.000029628 0.000018148 0.000014016 0.000017734 -0.000012426 0.000001504 -0.000033940 -0.000015476 -0.000033694 -0.000000500 0.000054907 0.000019242 -0.000020978 0.000003803 0.000007262 0.000004083 0.000008767 -0.000007084 0.000045436 -0.000013125 -0.000007095 -0.000018601 0.000036339 -0.000003524 0.000023750 0.000022422 -0.000013026 0.000021093 -0.000038117 0.000060712 -0.000030733 -0.000088115 -0.000021620 0.000004724 0.000070175 0.000027258 0.000035001 -0.000008243 -0.000008103 -0.000004047 0.000024130 0.000000191 0.000013659 -0.000026733 -0.000006951 -0.000015292 0.000014199 0.000000709 -0.000003442 0.000003077 0.000002404 -0.000007829 0.000005925 -0.000000372 0.000020660 0.000003057 -0.000012753 0.000005191 -0.000014583 0.000004201 -0.000000213 0.000013005 -0.000003987 0.000001970 -0.000015927 -0.000003105 0.000017994 -0.000030413 0.000003447 0.000014017 -0.000019422 0.000006334 -0.000014382 0.000000347 -0.000005270 0.000001870 -0.000003674 0.000012384 0.000005532 -0.000002038 0.000003101 0.000015311 -0.000002716 0.000004147 0.000001392 -0.000004381 -0.000007935 0.000003133 0.000005423 -0.000012264 0.000005898 -0.000002240 0.000011593 -0.000007021 0.000003889 -0.000000727 0.000005818 -0.000008464 0.000003221 -0.000000632 -0.000001140 -0.000011461 -0.000025617 0.000022188 0.000016831 -0.000002979 0.000025585 -0.000020970 -0.000033727 0.000006197 -0.000015831 -0.000016650 -0.000002883 -0.000003083 -0.000031470 0.000001988 399.13899999999967 AuxInfo=1/0/N:25,28,17,23,21,13,15,24,18,12,19,27,26,16,20,9,8,22,14,11,7,10,2,1,4,6,5,3/CRV:8.3,9.3,11.3,12.3,13.3,15.3,18.3,25.1,26.1,27.1/rA:54ClClOO1O1O1CCCCCCCCCCCC3C3C3CC3CC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s3s7;s9;s7;s8;s1s11s12;s10s13;s11;s7;s9;s4s10;s16;s16;s2s18s20;s21;s20;s19;s5s23s24;s3s6;s27;s8;s9;s11;s12;s12;s13;s13;s14;s15;s15;s16;s17;s17;s17;s18;s21;s21;s23;s23;s24;s25;s25;s25;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000198023 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H26Cl2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 399.13899999999967 0 1 AuxInfo=1/0/N:25,28,17,23,21,13,15,24,18,12,19,27,26,16,20,9,8,22,14,11,7,10,2,1,4,6,5,3/CRV:8.3,9.3,11.3,12.3,13.3,15.3,18.3,25.1,26.1,27.1/rA:54ClClOO1O1O1CCCCCCCCCCCC3C3C3CC3CC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s3s7;s9;s7;s8;s1s11s12;s10s13;s11;s7;s9;s4s10;s16;s16;s2s18s20;s21;s20;s19;s5s23s24;s3s6;s27;s8;s9;s11;s12;s12;s13;s13;s14;s15;s15;s16;s17;s17;s17;s18;s21;s21;s23;s23;s24;s25;s25;s25;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6712.inp" -scrdir="/scratch/" chk=000198023-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 000198023 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 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000594 0.000106 0.085809 0.023486 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.380753e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3124.4455200117 348 800 348 112 112 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 54 54 54 1.00e+00 60 F C22H26Cl2O4 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 0 0 399.13899999999967 AuxInfo=1/0/N:25,28,17,23,21,13,15,24,18,12,19,27,26,16,20,9,8,22,14,11,7,10,2,1,4,6,5,3/CRV:8.3,9.3,11.3,12.3,13.3,15.3,18.3,25.1,26.1,27.1/rA:54ClClOO1O1O1CCCCCCCCCCCC3C3C3CC3CC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s3s7;s9;s7;s8;s1s11s12;s10s13;s11;s7;s9;s4s10;s16;s16;s2s18s20;s21;s20;s19;s5s23s24;s3s6;s27;s8;s9;s11;s12;s12;s13;s13;s14;s15;s15;s16;s17;s17;s17;s18;s21;s21;s23;s23;s24;s25;s25;s25;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2687847 0.0879005 0.0795024 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= 26106 NPrTT= 129950 LenC2= 21860 LenP2D= 66498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 6.73D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 323 323 325 327 327 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -2072.69325741751 -2071.87685287084 0.816404546669 -2072.34866534711 -0.471812476272 -2070.95941600837 1.389249338745 -2073.22502467171 -2.265608663340 -2073.14600322375 0.079021447958 -2073.27105901937 -0.125055795623 -2073.29070323866 -0.019644219283 -2073.29253211266 -0.001828874005 -2073.29260155195 -0.000069439286 -2073.29264460240 -0.000043050450 -2073.29282480005 -0.000180197657 -2073.29283493839 -0.000010138342 -2073.29282745375 0.000007484645 -2073.29283741226 -0.000009958507 -2073.29283780967 -0.000000397410 -2073.29283781875 -0.000000009084 -2073.29283782017 -0.000000001416 -2073.29283782022 -0.000000000056 -2073.29283782027 -0.000000000047 -2073.29283782 20 2.064999958204e+03 -1.112163655725e+04 3.858898241209e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 386722 IEndB= 386722 NGot= 939524096 MDV= 939275467 LenX= 939275467 LenY= 939153922 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523204 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= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.64D-14 1.00D-09 XBig12= 8.19D+02 2.23D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.64D-14 1.00D-09 XBig12= 3.90D+02 3.42D+00. 162 vectors produced by pass 2 Test12= 2.64D-14 1.00D-09 XBig12= 1.29D+00 6.56D-02. 162 vectors produced by pass 3 Test12= 2.64D-14 1.00D-09 XBig12= 6.32D-04 1.45D-03. 111 vectors produced by pass 4 Test12= 2.64D-14 1.00D-09 XBig12= 6.84D-08 1.32D-05. 9 vectors produced by pass 5 Test12= 2.64D-14 1.00D-09 XBig12= 7.04D-12 2.28D-07. 3 vectors produced by pass 6 Test12= 2.64D-14 1.00D-09 XBig12= 3.77D-15 4.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 771 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.315 3.694 242.996 -31.487 -5.762 214.712 654.403 27.442 414.359 -128.091 -4.325 426.336 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12310.800S Mon Nov 6 07:54:06 2017 -100.71149 -100.69679 -18.82725 -18.78333 -18.77122 -18.74994 -10.05322 -10.00771 -9.99336 -9.98672 -9.98587 -9.98335 -9.95545 -9.94838 -9.94449 -9.94005 -9.93949 -9.93948 -9.92884 -9.92833 -9.92592 -9.91867 -9.91820 -9.91304 -9.91222 -9.91074 -9.91068 -9.89568 -9.19044 -9.17568 -7.01616 -7.00248 -7.00224 -7.00066 -6.98825 -6.98808 -1.02929 -0.96972 -0.95286 -0.94152 -0.83495 -0.81259 -0.79015 -0.77110 -0.75502 -0.71952 -0.71707 -0.71106 -0.69342 -0.69195 -0.67860 -0.66499 -0.64716 -0.62859 -0.59249 -0.58306 -0.57037 -0.55975 -0.54853 -0.53392 -0.50963 -0.49567 -0.48360 -0.47595 -0.45944 -0.45393 -0.44708 -0.44453 -0.44174 -0.43680 -0.42847 -0.41992 -0.41876 -0.41151 -0.40698 -0.40079 -0.39614 -0.39129 -0.38933 -0.38483 -0.38258 -0.37720 -0.37182 -0.36765 -0.36407 -0.36111 -0.35818 -0.35437 -0.34874 -0.34465 -0.34237 -0.33529 -0.33067 -0.32905 -0.32151 -0.31782 -0.31407 -0.30850 -0.30564 -0.30381 -0.29943 -0.29182 -0.28692 -0.27921 -0.27575 -0.27091 -0.26191 -0.25745 -0.24847 -0.22435 -0.21516 -0.19716 -0.11641 -0.08424 -0.07049 -0.04978 -0.03194 -0.03180 0.02027 0.02787 0.04880 0.05550 0.06451 0.07129 0.07434 0.08287 0.08749 0.08891 0.09541 0.09721 0.10356 0.10432 0.10730 0.11459 0.11752 0.12457 0.12682 0.12889 0.13363 0.13608 0.13809 0.14371 0.14815 0.14881 0.15141 0.15441 0.15573 0.16129 0.16532 0.17125 0.17537 0.17777 0.18201 0.18417 0.18671 0.19087 0.19183 0.20407 0.20440 0.21067 0.21076 0.21651 0.21909 0.22778 0.22852 0.23041 0.24266 0.24742 0.25062 0.25496 0.26479 0.26627 0.27435 0.27783 0.28121 0.28713 0.29366 0.29445 0.29763 0.30222 0.31023 0.31629 0.32217 0.33359 0.33542 0.33903 0.34456 0.35100 0.35533 0.36210 0.36442 0.36589 0.37398 0.38125 0.38371 0.38668 0.39253 0.40386 0.40570 0.41310 0.42163 0.42382 0.42529 0.43670 0.43790 0.44544 0.44931 0.45452 0.45726 0.46725 0.47538 0.47583 0.48236 0.48801 0.49609 0.50304 0.51007 0.51241 0.51958 0.52688 0.53847 0.53977 0.55183 0.56331 0.56658 0.57810 0.58256 0.59566 0.60018 0.60708 0.62181 0.63079 0.63424 0.64958 0.65544 0.66200 0.67317 0.69059 0.69812 0.70321 0.71902 0.73151 0.74039 0.74678 0.75816 0.77785 0.78019 0.78826 0.80299 0.82547 0.83627 0.83764 0.84844 0.85831 0.86915 0.87192 0.87881 0.88800 0.90132 0.91088 0.92804 0.92957 0.93697 0.94512 0.95899 0.97097 0.97460 0.98691 0.99703 1.00827 1.02546 1.03450 1.04222 1.04640 1.05296 1.06271 1.07122 1.07952 1.08803 1.10014 1.11051 1.11414 1.12991 1.14336 1.15471 1.15991 1.17292 1.18139 1.18492 1.19662 1.20481 1.21520 1.23625 1.25036 1.25469 1.28147 1.28791 1.30927 1.31954 1.33869 1.36658 1.38485 1.39636 1.46536 1.47450 1.50794 1.58002 1.63845 1.67595 1.71125 1.73544 1.80591 5.87512 5.90803 5.92968 5.93157 5.93821 5.96549 8.75369 8.83961 22.32897 22.36646 22.45549 22.47927 22.51091 22.56339 22.57897 22.58820 22.59109 22.60449 22.60722 22.62366 22.62969 22.65586 22.66232 22.68527 22.69395 22.70412 22.71986 22.72659 22.73294 22.75555 41.51938 41.54973 41.55665 41.56131 217.63745 217.74501 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 53 54 Cl Cl O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.087516 -0.051049 -0.301103 -0.193687 -0.222044 -0.228178 0.295083 -0.105707 -0.196944 0.230355 -0.105189 -0.512158 -0.564274 -0.506473 -0.506803 -0.200473 -0.806601 -0.179101 0.139377 0.561769 -0.467105 -0.381219 -0.541288 -0.534456 -0.789612 0.166413 0.278892 -0.763326 0.255069 0.260061 0.241332 0.250928 0.246818 0.216692 0.248328 0.304727 0.282817 0.245421 0.277580 0.231792 0.243669 0.253284 0.258269 0.215421 0.240826 0.250930 0.234464 0.281456 0.249300 0.256890 0.274854 0.246254 0.251752 0.253483 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 27 28 Cl Cl O O O O C C C C C C C C C C C C C C C C C C C C C C -0.087516 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