Gaussian 09 GINC-KIMIK2068 CBGUSER 000189289 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 356.19849999999974 0 1 AuxInfo=1/0/N:22,27,23,18,14,26,19,16,25,20,10,17,13,15,9,12,24,21,11,8,5,3,7,6,2,4,1/CRV:1.3,2.3,3.3,8.3,9.3,10.3,17.3,18.3,23.1,24.1/rA:51OOOOOO1O1OCCCCCCCC3CCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s2s9;s1s9;s3s11;s10s13;s12;s10;s4s15;s16s17;s5s11;s15;s1s6s20;s16;s20;s4s7;s24;s8s25;s25;s9;s10;s12;s13;s14;s14;s15;s17;s18;s18;s19;s19;s2;s3;s22;s22;s5;s23;s23;s26;s26;s27;s27;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26209.inp" -scrdir="/scratch/" chk=000189289.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000189289 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 4 4 5 5 6 7 8 8 9 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 22 22 23 23 24 25 25 26 26 27 27 12 21 11 40 13 41 17 24 19 44 21 24 26 51 10 11 12 28 14 16 29 13 19 15 30 14 31 32 33 17 20 34 18 22 18 35 36 37 38 39 21 23 42 43 45 46 25 26 27 47 48 49 50 1.4666 1.4023 1.4392 0.9852 1.429 0.9994 1.4744 1.3882 1.4365 0.9913 1.1975 1.2068 1.4262 0.9912 1.5576 1.5512 1.5237 1.1216 1.5418 1.518 1.1169 1.5654 1.5394 1.5574 1.114 1.5345 1.1123 1.11 1.104 1.5361 1.5074 1.1215 1.5082 1.3331 1.5352 1.1132 1.1112 1.1148 1.1078 1.1067 1.4975 1.3288 1.0907 1.0795 1.0862 1.0865 1.4872 1.51 1.3358 1.1081 1.1096 1.0841 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 11 13 17 19 26 10 10 10 11 11 12 9 9 9 14 14 16 2 2 2 9 9 13 1 1 1 9 9 15 3 3 3 11 11 14 10 10 10 13 13 32 12 12 12 17 17 20 10 10 18 4 4 4 15 15 18 16 16 16 17 17 36 5 5 5 11 11 38 15 15 21 1 1 6 16 16 42 20 20 45 4 4 7 24 24 26 8 8 8 25 25 47 25 25 49 1 2 3 4 5 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 21 40 41 24 44 51 11 12 28 12 28 28 14 16 29 16 29 29 9 13 19 13 19 19 9 15 30 15 30 30 11 14 31 14 31 31 13 32 33 32 33 33 17 20 34 20 34 34 18 22 22 15 18 35 18 35 35 17 36 37 36 37 37 11 38 39 38 39 39 21 23 23 6 20 20 42 43 43 45 46 46 7 25 25 26 27 27 25 47 48 47 48 48 49 50 50 110.6364 110.7038 110.5179 117.8943 109.0753 110.4563 106.5181 111.1838 108.504 114.9864 106.5742 108.8125 105.4994 111.0294 108.9535 114.0795 108.4666 108.6702 109.6519 103.5497 106.7559 106.7186 116.1598 113.2634 107.4265 106.0071 104.5728 113.8793 112.8192 111.3688 112.0419 105.33 108.728 107.1946 110.0332 113.4823 107.9257 111.9671 110.7103 109.7787 110.5368 105.9395 109.9329 103.3044 110.7852 116.39 108.4678 107.8589 114.7751 123.4387 121.7803 103.6732 105.8644 107.8874 114.1864 112.3512 112.0986 113.7789 110.207 110.2419 109.7187 108.2284 104.2151 108.7919 103.4953 108.9873 112.4956 112.1473 110.5061 107.6029 128.8197 123.5565 118.3992 108.7753 132.8218 122.9022 124.1209 112.9721 122.6394 122.9446 114.4157 120.5938 110.3077 129.0974 118.2781 118.5099 123.2109 112.0692 109.5618 102.6033 110.614 112.0641 109.6434 123.4483 123.0087 113.5427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 12 12 40 40 40 41 41 41 24 24 24 17 17 44 44 44 51 51 51 11 11 11 12 12 12 28 28 28 10 10 10 12 12 12 28 28 28 10 10 10 11 11 11 28 28 28 9 9 9 16 16 16 29 29 29 9 9 14 14 29 29 2 2 2 9 9 9 19 19 19 2 2 2 9 9 9 13 13 13 1 1 1 9 9 9 30 30 30 3 3 3 11 11 11 31 31 31 12 12 12 20 20 20 34 34 34 12 12 17 17 34 34 10 10 10 22 22 22 10 10 18 18 4 4 4 15 15 15 35 35 35 15 15 23 23 15 15 21 21 4 4 7 7 24 24 24 27 27 27 24 24 26 26 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 5 5 5 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 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 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 24 24 24 24 25 25 25 25 25 25 25 25 25 25 12 12 12 21 21 11 11 11 13 13 13 17 17 17 24 24 19 19 19 26 26 26 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 18 18 18 18 18 18 22 22 22 22 18 18 18 18 18 18 18 18 18 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 26 26 26 27 27 27 27 9 15 30 6 20 9 13 19 11 14 31 15 18 35 7 25 11 38 39 25 47 48 14 16 29 14 16 29 14 16 29 2 13 19 2 13 19 2 13 19 1 15 30 1 15 30 1 15 30 13 32 33 13 32 33 13 32 33 18 22 18 22 18 22 3 14 31 3 14 31 3 14 31 5 38 39 5 38 39 5 38 39 17 20 34 17 20 34 17 20 34 10 32 33 10 32 33 10 32 33 4 18 35 4 18 35 4 18 35 21 23 21 23 21 23 17 36 37 17 36 37 42 43 42 43 16 36 37 16 36 37 16 36 37 1 6 1 6 45 46 45 46 26 27 26 27 8 47 48 8 47 48 49 50 49 50 137.017 14.9137 -102.8774 176.2954 -4.3095 56.5961 170.1912 -70.0177 -58.3555 -174.567 63.4814 -157.3741 82.1292 -38.0485 3.424 -176.9101 53.5749 173.396 -68.987 -63.461 59.717 176.1412 -24.9966 99.0749 -141.2782 -150.9727 -26.9011 92.7457 89.3972 -146.5312 -26.8844 129.281 17.7488 -109.6234 -107.0746 141.3933 14.021 13.5819 -97.9503 134.6775 -173.6796 -56.6122 71.6009 65.1883 -177.7444 -49.5313 -54.2333 62.8341 -168.9528 22.9032 143.8323 -98.1933 -99.2248 21.7042 139.6786 139.5164 -99.5546 18.4198 92.201 -86.9299 -148.7607 32.1084 -27.6148 153.2543 125.5326 -119.3889 4.4461 -118.7718 -3.6933 120.1417 10.2933 125.3718 -110.7932 -58.4565 -172.5182 62.1776 178.9154 64.8536 -60.4506 54.8574 -59.2044 175.4914 -143.9245 -19.0627 96.2036 98.1884 -136.9499 -21.6836 -30.7627 94.099 -150.6347 107.4864 -14.7988 -131.3091 -11.9967 -134.2819 109.2078 -133.6924 104.0224 -12.4879 -179.4318 -64.7441 64.3485 63.6186 178.3063 -52.6011 -58.1607 56.527 -174.3804 16.7167 -164.924 137.2747 -44.366 -100.6255 77.7338 -79.5241 44.1907 158.6862 99.6228 -136.6624 -22.167 -1.1025 179.7525 179.8257 0.6807 162.6086 38.6293 -74.4922 49.216 -74.7633 172.1153 -80.0034 156.0173 42.8959 -8.5073 170.7672 173.0267 -7.6988 1.4972 -178.6846 179.6204 -0.5614 2.7144 -177.6658 -177.6563 1.9635 52.353 -70.2297 167.0859 -127.2478 110.1696 -12.5148 -178.8849 0.9062 0.715 -179.4939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 22155 NPrTT= 113214 LenC2= 18908 LenP2D= 58904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 8.79D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00273 0.00402 0.00493 0.00651 0.00713 0.00756 0.00890 0.00910 0.00987 0.01038 0.01153 0.01238 0.01255 0.01341 0.01421 0.01459 0.01862 0.01895 0.02073 0.02629 0.02840 0.02918 0.02936 0.02953 0.02974 0.03029 0.03046 0.03171 0.03697 0.03836 0.03900 0.04121 0.04225 0.04318 0.04414 0.04747 0.04918 0.05031 0.05215 0.05355 0.05504 0.05600 0.05654 0.05764 0.05776 0.06049 0.06138 0.06416 0.06546 0.06728 0.06936 0.07293 0.07344 0.07523 0.07618 0.07779 0.08000 0.09172 0.09783 0.09910 0.11409 0.11903 0.12046 0.13371 0.13700 0.14088 0.14286 0.14708 0.15455 0.15891 0.15946 0.16000 0.16000 0.16000 0.16005 0.16039 0.16164 0.16348 0.16810 0.17852 0.18891 0.19743 0.20623 0.21871 0.22137 0.23036 0.24210 0.24371 0.24873 0.24900 0.24974 0.25014 0.25186 0.25243 0.25861 0.26416 0.27145 0.27794 0.28202 0.28229 0.29049 0.29260 0.29871 0.30595 0.30752 0.30820 0.31095 0.31397 0.31523 0.31628 0.31893 0.32069 0.32191 0.32275 0.32397 0.32481 0.32604 0.32656 0.32752 0.32845 0.32909 0.32989 0.33234 0.34743 0.34851 0.34972 0.35167 0.35231 0.35295 0.35493 0.36042 0.38684 0.40092 0.40737 0.41114 0.42064 0.43336 0.48040 0.48299 0.49218 0.49612 0.50338 0.57976 0.58624 0.59664 0.93661 1.04460 RFO step: Lambda=-5.59210116D-07. 1 2 3 0.00189965 0.00000148 0.00000000 0.00000108 0.00000081 0.00000081 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 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 2.83877 2.68916 2.81704 1.88030 2.77336 1.89436 2.83897 2.68092 2.79407 1.88262 2.34507 2.36456 2.77279 1.87734 2.96649 2.95301 2.87965 2.09709 2.93964 2.89934 2.09487 2.97770 2.92181 2.94905 2.09018 2.92002 2.09344 2.08284 2.08871 2.91593 2.88536 2.09661 2.89215 2.56897 2.94058 2.09118 2.09746 2.08624 2.08045 2.09165 2.84046 2.56263 2.07304 2.07317 2.06353 2.07231 2.83049 2.87844 2.57180 2.10105 2.08164 2.06993 2.07076 1.91412 1.87756 1.86699 2.03037 1.84573 1.86151 1.86610 1.98556 1.87147 1.99942 1.85257 1.88043 1.78848 1.97238 1.88400 2.05708 1.90060 1.85544 1.92484 1.85978 1.85022 1.84742 2.03043 1.94520 1.87375 1.85347 1.85431 2.03204 1.94089 1.89905 1.98332 1.88064 1.91475 1.85545 1.87295 1.95752 1.88707 1.97057 1.89611 1.91964 1.90889 1.88089 1.90729 1.78680 1.91062 2.04331 1.90679 1.90350 2.00409 2.16118 2.11728 1.87111 1.85857 1.87258 2.01584 1.92144 1.91751 2.03737 1.89943 1.91407 1.86716 1.86410 1.87515 1.88808 1.84331 1.91414 1.95478 1.93573 1.92495 1.89875 2.28672 2.09704 2.12733 1.88945 2.26629 2.11950 2.11019 2.05346 2.13444 2.07923 2.06951 2.13236 1.93593 2.21489 2.08188 2.05163 2.14967 1.97439 1.92769 1.83639 1.92206 1.91090 1.88883 2.11768 2.10787 2.05763 2.50552 0.32045 -1.69961 3.03506 -0.12146 0.88965 2.88691 -1.32227 -0.89604 -2.94706 1.20042 -2.62044 1.49556 -0.55694 0.04007 -3.10268 0.86493 2.96068 -1.24841 -1.09220 1.07122 3.10573 -0.54816 1.68368 -2.55272 -2.77326 -0.54143 1.50537 1.43265 -2.61870 -0.57191 2.37059 0.36550 -1.80539 -1.69567 2.58243 0.41153 0.37697 -1.62812 2.48418 -2.97276 -0.89939 1.28889 1.15629 -3.05352 -0.86524 -0.90060 1.17278 -2.92213 0.53279 2.66067 -1.53718 -1.64420 0.48368 2.56901 2.52521 -1.63009 0.45524 1.50824 -1.67143 -2.69219 0.41133 -0.55528 2.54823 2.13649 -2.08112 0.01654 -2.09746 -0.03188 2.06577 0.12565 2.19123 -1.99430 -0.99833 -3.02274 1.10157 3.13828 1.11387 -1.04500 1.01840 -1.00602 3.11829 -2.55394 -0.37616 1.64160 1.64489 -2.46052 -0.44276 -0.56437 1.61341 -2.65202 1.81402 -0.34490 -2.40733 -0.31808 -2.47700 1.74375 -2.36005 1.76422 -0.29822 3.06767 -1.14761 1.03618 1.04818 3.11608 -0.98331 -1.12550 0.94240 3.12620 0.31189 -2.87024 2.39682 -0.78531 -1.71103 1.39002 -1.27758 0.83684 2.88351 1.90104 -2.26773 -0.22105 0.00748 -3.12526 3.10861 -0.02412 2.95107 0.81973 -1.18400 0.87623 -1.25511 3.02434 -1.30959 2.84226 0.83852 -0.13149 2.99358 3.04547 -0.11264 0.01977 -3.11914 3.11698 -0.02193 -0.00096 3.13647 3.13942 -0.00633 1.01557 -1.15093 3.05745 -2.12162 1.99507 -0.07973 -3.12769 0.01309 0.00957 -3.13284 0.00000 0.00006 -0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00013 0.00004 -0.00002 -0.00003 -0.00005 0.00006 0.00003 0.00001 0.00003 0.00003 0.00001 -0.00001 -0.00004 0.00002 -0.00006 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00007 0.00006 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00004 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00005 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00004 0.00005 0.00007 0.00001 0.00003 -0.00006 0.00002 0.00001 0.00002 0.00003 -0.00002 0.00004 -0.00003 0.00001 -0.00003 -0.00001 0.00003 -0.00001 0.00001 0.00004 0.00002 0.00002 -0.00007 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00004 -0.00003 0.00004 0.00003 -0.00001 0.00001 -0.00004 0.00001 0.00002 0.00000 0.00003 -0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00005 0.00005 0.00005 -0.00004 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00006 -0.00003 0.00010 -0.00006 -0.00004 0.00006 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00002 0.00001 0.00003 -0.00002 0.00003 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00006 0.00000 -0.00002 0.00005 0.00001 -0.00001 0.00005 0.00001 -0.00001 0.00000 0.00006 0.00004 0.00005 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00001 0.00001 0.00003 0.00000 0.00000 0.00002 0.00003 0.00003 0.00004 0.00002 0.00002 0.00004 0.00000 0.00002 0.00004 0.00000 0.00002 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00004 -0.00002 -0.00002 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 0.00003 0.00001 0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00005 -0.00002 0.00006 -0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00004 0.00002 -0.00005 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00015 0.00015 0.00001 0.00007 -0.00007 0.00016 -0.00014 -0.00010 -0.00004 0.00006 0.00009 -0.00017 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0.00002 -0.00007 0.00008 -0.00002 0.00016 -0.00026 0.00013 -0.00001 -0.00005 0.00004 0.00006 -0.00009 0.00004 -0.00004 -0.00003 0.00004 0.00004 0.00006 -0.00009 0.00000 0.00009 -0.00009 0.00002 0.00007 -0.00009 0.00020 -0.00015 -0.00005 0.00012 0.00000 -0.00004 -0.00001 -0.00006 -0.00002 0.00002 0.00002 -0.00004 0.00001 0.00023 0.00004 0.00114 -0.00069 0.00045 0.00034 0.00019 0.00067 0.00098 0.00064 -0.00018 -0.00011 -0.00023 -0.00007 0.00070 0.00001 -0.00007 -0.00010 0.00074 0.00081 0.00077 -0.00115 -0.00165 -0.00132 -0.00092 -0.00142 -0.00110 -0.00091 -0.00141 -0.00108 0.00067 0.00065 0.00116 0.00024 0.00023 0.00073 0.00052 0.00051 0.00101 0.00109 0.00092 0.00103 0.00157 0.00140 0.00151 0.00114 0.00097 0.00107 0.00119 0.00072 0.00082 0.00180 0.00132 0.00143 0.00141 0.00094 0.00105 0.00098 0.00163 0.00042 0.00107 0.00071 0.00136 0.00064 0.00017 0.00049 0.00053 0.00006 0.00039 0.00029 -0.00019 0.00014 -0.00013 0.00009 0.00009 -0.00035 -0.00013 -0.00013 0.00003 0.00025 0.00026 0.00029 0.00031 0.00035 0.00032 0.00034 0.00039 0.00033 0.00035 0.00039 -0.00120 -0.00073 -0.00084 -0.00077 -0.00031 -0.00042 -0.00088 -0.00042 -0.00053 0.00012 0.00003 0.00015 -0.00006 -0.00015 -0.00003 0.00011 0.00001 0.00013 -0.00069 -0.00063 -0.00055 -0.00049 -0.00074 -0.00068 0.00077 0.00066 0.00058 0.00014 0.00003 -0.00005 0.00012 -0.00050 0.00081 0.00020 -0.00121 -0.00108 -0.00106 -0.00109 -0.00096 -0.00094 -0.00114 -0.00101 -0.00099 0.00089 -0.00114 0.00084 -0.00119 0.00002 -0.00006 0.00009 0.00000 -0.00005 0.00020 0.00076 0.00101 0.00201 0.00193 0.00199 0.00174 0.00166 0.00173 -0.00025 -0.00006 0.00002 0.00021 2.83878 2.68925 2.81697 1.88033 2.77329 1.89437 2.83894 2.68114 2.79413 1.88258 2.34504 2.36452 2.77293 1.87742 2.96650 2.95309 2.87971 2.09710 2.93956 2.89926 2.09491 2.97768 2.92197 2.94909 2.09021 2.92001 2.09347 2.08283 2.08867 2.91601 2.88539 2.09663 2.89208 2.56900 2.94064 2.09117 2.09747 2.08624 2.08048 2.09160 2.84036 2.56260 2.07302 2.07314 2.06351 2.07230 2.83053 2.87849 2.57180 2.10104 2.08168 2.06992 2.07075 1.91419 1.87772 1.86713 2.03062 1.84578 1.86173 1.86581 1.98534 1.87160 1.99954 1.85285 1.88045 1.78836 1.97208 1.88420 2.05689 1.90074 1.85575 1.92475 1.85987 1.85063 1.84732 2.03047 1.94485 1.87388 1.85336 1.85431 2.03185 1.94086 1.89926 1.98309 1.88036 1.91501 1.85545 1.87290 1.95783 1.88678 1.97043 1.89640 1.91950 1.90920 1.88090 1.90736 1.78694 1.91062 2.04323 1.90670 1.90348 2.00413 2.16106 2.11738 1.87104 1.85854 1.87260 2.01582 1.92141 1.91762 2.03746 1.89933 1.91409 1.86709 1.86418 1.87513 1.88824 1.84305 1.91427 1.95476 1.93568 1.92499 1.89881 2.28663 2.09708 2.12729 1.88942 2.26632 2.11954 2.11025 2.05337 2.13445 2.07931 2.06942 2.13238 1.93600 2.21480 2.08208 2.05149 2.14961 1.97450 1.92770 1.83635 1.92205 1.91084 1.88881 2.11770 2.10789 2.05759 2.50553 0.32068 -1.69956 3.03621 -0.12216 0.89011 2.88726 -1.32207 -0.89538 -2.94608 1.20105 -2.62062 1.49546 -0.55717 0.04000 -3.10197 0.86494 2.96062 -1.24851 -1.09146 1.07203 3.10650 -0.54931 1.68203 -2.55404 -2.77418 -0.54285 1.50427 1.43174 -2.62011 -0.57299 2.37125 0.36616 -1.80423 -1.69544 2.58265 0.41226 0.37749 -1.62761 2.48519 -2.97167 -0.89846 1.28992 1.15786 -3.05212 -0.86374 -0.89946 1.17375 -2.92105 0.53398 2.66139 -1.53636 -1.64240 0.48500 2.57044 2.52663 -1.62915 0.45628 1.50922 -1.66980 -2.69177 0.41240 -0.55457 2.54960 2.13713 -2.08095 0.01703 -2.09693 -0.03182 2.06616 0.12594 2.19104 -1.99416 -0.99846 -3.02265 1.10166 3.13793 1.11375 -1.04513 1.01843 -1.00576 3.11855 -2.55365 -0.37585 1.64195 1.64521 -2.46018 -0.44237 -0.56404 1.61375 -2.65162 1.81283 -0.34563 -2.40818 -0.31886 -2.47731 1.74332 -2.36093 1.76380 -0.29875 3.06780 -1.14758 1.03633 1.04813 3.11593 -0.98334 -1.12539 0.94241 3.12633 0.31120 -2.87087 2.39627 -0.78580 -1.71177 1.38934 -1.27680 0.83749 2.88409 1.90118 -2.26770 -0.22110 0.00759 -3.12576 3.10942 -0.02393 2.94986 0.81866 -1.18506 0.87513 -1.25607 3.02340 -1.31073 2.84125 0.83754 -0.13061 2.99244 3.04631 -0.11383 0.01980 -3.11920 3.11707 -0.02192 -0.00101 3.13668 3.14018 -0.00532 1.01758 -1.14900 3.05945 -2.11988 1.99673 -0.07801 -3.12794 0.01303 0.00958 -3.13263 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000026 0.009861 0.001900 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.159523e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 4 4 5 5 6 7 8 8 9 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 22 22 23 23 24 25 25 26 26 27 27 12 21 11 40 13 41 17 24 19 44 21 24 26 51 10 11 12 28 14 16 29 13 19 15 30 14 31 32 33 17 20 34 18 22 18 35 36 37 38 39 21 23 42 43 45 46 25 26 27 47 48 49 50 1.5022 1.423 1.4907 0.995 1.4676 1.0025 1.5023 1.4187 1.4786 0.9962 1.241 1.2513 1.4673 0.9934 1.5698 1.5627 1.5238 1.1097 1.5556 1.5343 1.1086 1.5757 1.5462 1.5606 1.1061 1.5452 1.1078 1.1022 1.1053 1.543 1.5269 1.1095 1.5305 1.3594 1.5561 1.1066 1.1099 1.104 1.1009 1.1069 1.5031 1.3561 1.097 1.0971 1.092 1.0966 1.4978 1.5232 1.3609 1.1118 1.1016 1.0954 1.0958 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 11 13 17 19 26 10 10 10 11 11 12 9 9 9 14 14 16 2 2 2 9 9 13 1 1 1 9 9 15 3 3 3 11 11 14 10 10 10 13 13 32 12 12 12 17 17 20 10 10 18 4 4 4 15 15 18 16 16 16 17 17 36 5 5 5 11 11 38 15 15 21 1 1 6 16 16 42 20 20 45 4 4 7 24 24 26 8 8 8 25 25 47 25 25 49 1 2 3 4 5 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 21 40 41 24 44 51 11 12 28 12 28 28 14 16 29 16 29 29 9 13 19 13 19 19 9 15 30 15 30 30 11 14 31 14 31 31 13 32 33 32 33 33 17 20 34 20 34 34 18 22 22 15 18 35 18 35 35 17 36 37 36 37 37 11 38 39 38 39 39 21 23 23 6 20 20 42 43 43 45 46 46 7 25 25 26 27 27 25 47 48 47 48 48 49 50 50 109.6707 107.5764 106.9704 116.3314 105.7526 106.6565 106.9196 113.7641 107.2275 114.5583 106.1446 107.7406 102.4724 113.0092 107.9452 117.8619 108.8966 106.309 110.2854 106.5578 106.01 105.8491 116.3351 111.4517 107.358 106.1959 106.2439 116.4275 111.2048 108.8078 113.6357 107.7528 109.7073 106.3095 107.3119 112.1579 108.1214 112.9053 108.6394 109.9873 109.3713 107.7672 109.2795 102.3759 109.4706 117.0731 109.2509 109.0627 114.8258 123.8264 121.3111 107.2067 106.4882 107.2907 115.499 110.0902 109.8652 116.7329 108.8292 109.6681 106.9805 106.805 107.4382 108.179 105.6138 109.6722 112.0005 110.9093 110.2916 108.7901 131.0194 120.1516 121.8872 108.2574 129.8487 121.4383 120.9052 117.6547 122.2947 119.1309 118.5743 122.1754 110.9204 126.9041 119.2828 117.5498 123.1669 113.124 110.4487 105.2173 110.126 109.4863 108.2219 121.334 120.7723 117.8937 -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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 21 21 21 12 12 40 40 40 41 41 41 24 24 24 17 17 44 44 44 51 51 51 11 11 11 12 12 12 28 28 28 10 10 10 12 12 12 28 28 28 10 10 10 11 11 11 28 28 28 9 9 9 16 16 16 29 29 29 9 9 14 14 29 29 2 2 2 9 9 9 19 19 19 2 2 2 9 9 9 13 13 13 1 1 1 9 9 9 30 30 30 3 3 3 11 11 11 31 31 31 12 12 12 20 20 20 34 34 34 12 12 17 17 34 34 10 10 10 22 22 22 10 10 18 18 4 4 4 15 15 15 35 35 35 15 15 23 23 15 15 21 21 4 4 7 7 24 24 24 27 27 27 24 24 26 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 5 5 5 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 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 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 24 24 24 24 25 25 25 25 25 25 25 25 25 12 12 12 21 21 11 11 11 13 13 13 17 17 17 24 24 19 19 19 26 26 26 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 18 18 18 18 18 18 22 22 22 22 18 18 18 18 18 18 18 18 18 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 26 26 26 27 27 27 9 15 30 6 20 9 13 19 11 14 31 15 18 35 7 25 11 38 39 25 47 48 14 16 29 14 16 29 14 16 29 2 13 19 2 13 19 2 13 19 1 15 30 1 15 30 1 15 30 13 32 33 13 32 33 13 32 33 18 22 18 22 18 22 3 14 31 3 14 31 3 14 31 5 38 39 5 38 39 5 38 39 17 20 34 17 20 34 17 20 34 10 32 33 10 32 33 10 32 33 4 18 35 4 18 35 4 18 35 21 23 21 23 21 23 17 36 37 17 36 37 42 43 42 43 16 36 37 16 36 37 16 36 37 1 6 1 6 45 46 45 46 26 27 26 27 8 47 48 8 47 48 49 50 49 143.5555 18.3606 -97.3802 173.8964 -6.9592 50.9734 165.4078 -75.7602 -51.3395 -168.8544 68.7789 -150.1401 85.6895 -31.9102 2.2956 -177.7702 49.557 169.6347 -71.5286 -62.5783 61.3761 177.9454 -31.4073 96.4676 -146.2599 -158.8963 -31.0214 86.2511 82.0845 -150.0406 -32.7681 135.8246 20.9416 -103.4413 -97.1549 147.9621 23.5791 21.5988 -93.2842 142.3329 -170.3265 -51.531 73.8482 66.2504 -174.9541 -49.5748 -51.6004 67.1951 -167.4257 30.5266 152.4453 -88.0742 -94.2057 27.7129 147.1934 144.6841 -93.3973 26.0832 86.4158 -95.7661 -154.251 23.5672 -31.8151 146.0031 122.412 -119.2393 0.9477 -120.1755 -1.8268 118.3602 7.1994 125.5482 -114.2649 -57.2 -173.1902 63.1153 179.8105 63.8203 -59.8742 58.3498 -57.6404 178.6651 -146.3299 -21.5525 94.0566 94.2454 -140.9772 -25.3681 -32.3361 92.4414 -151.9495 103.9359 -19.7611 -137.9301 -18.2247 -141.9217 99.9093 -135.2209 101.0821 -17.0869 175.7648 -65.7532 59.3689 60.0564 178.5385 -56.3394 -64.4863 53.9957 179.1178 17.8698 -164.4528 137.3276 -44.995 -98.0348 79.6426 -73.1998 47.9473 165.213 108.9217 -129.9312 -12.6655 0.4284 -179.0643 178.1105 -1.3822 169.084 46.9673 -67.8382 50.2042 -71.9125 173.282 -75.0339 162.8494 48.0439 -7.534 171.5197 174.4924 -6.4538 1.1329 -178.7133 178.5899 -1.2563 -0.0548 179.7067 179.8755 -0.3629 58.1877 -65.9433 175.1791 -121.5598 114.3092 -4.5684 -179.2034 0.7498 0.5482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 356.19849999999974 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AuxInfo=1/0/N:22,27,23,18,14,26,19,16,25,20,10,17,13,15,9,12,24,21,11,8,5,3,7,6,2,4,1/CRV:1.3,2.3,3.3,8.3,9.3,10.3,17.3,18.3,23.1,24.1/rA:51OOOOOO1O1OCCCCCCCC3CCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s2s9;s1s9;s3s11;s10s13;s12;s10;s4s15;s16s17;s5s11;s15;s1s6s20;s16;s20;s4s7;s24;s8s25;s25;s9;s10;s12;s13;s14;s14;s15;s17;s18;s18;s19;s19;s2;s3;s22;s22;s5;s23;s23;s26;s26;s27;s27;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3239023 0.1149912 0.0970232 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= 303 304 304 305 305 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 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= 22155 NPrTT= 113214 LenC2= 18779 LenP2D= 58245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 1.03D-03 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 303 304 304 304 304 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1337.91468963177 -1338.08682800258 -0.172138370816 -1338.21466353114 -0.127835528558 -1337.32370775400 0.890955777144 -1338.38309126725 -1.059383513257 -1338.43711420188 -0.054022934622 -1338.46345530178 -0.026341099906 -1338.46431102722 -0.000855725436 -1338.46432586103 -0.000014833808 -1338.46434400058 -0.000018139551 -1338.46446080130 -0.000116800723 -1338.46446630744 -0.000005506140 -1338.46446240516 0.000003902280 -1338.46446833711 -0.000005931953 -1338.46446856203 -0.000000224917 -1338.46446856633 -0.000000004294 -1338.46446856667 -0.000000000340 -1338.46446856668 -0.000000000014 -1338.46446856679 -0.000000000112 -1338.46446857 19 1.333716125488e+03 -8.606716590845e+03 3.196537804649e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325840 IEndB= 325840 NGot= 402653184 MDV= 402445427 LenX= 402445427 LenY= 402343862 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. -1.17007956e+00 -1.83898850e-03 4.07161179e-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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010181774 0.001202173 0.002498015 0.022571448 -0.015419816 0.015889213 0.010940357 0.018461789 -0.024059688 0.000867148 -0.009035065 0.015529761 0.027271157 0.003667874 -0.007037837 0.000830398 -0.074939188 -0.001145160 0.000086051 0.025756202 -0.065858008 0.015522986 0.017404493 0.022407591 -0.002245330 0.002277457 0.002428360 -0.003159920 0.005524710 0.010020883 -0.008035092 0.002234960 0.001360455 0.001616701 0.004668482 0.000893224 0.000771274 0.002117231 0.000360968 0.001981964 0.006945050 0.010305585 0.003037423 0.007637832 0.000328978 -0.011705482 -0.002040530 0.016004417 -0.002237606 -0.004053166 0.004635035 -0.008978343 0.015438975 -0.008926607 -0.012548497 0.004929840 -0.007903449 0.020374145 0.007721525 -0.001392434 -0.006916316 0.046517907 0.000962875 0.017692254 0.011580449 -0.019859534 -0.027508782 -0.014429695 -0.000410252 -0.009621520 -0.017139610 0.044539777 0.007518532 -0.005520266 0.006521479 -0.006900406 -0.005963777 0.004072871 -0.021007513 0.007394930 -0.014545385 -0.001659784 0.002217244 -0.007581255 0.000892331 -0.000763232 -0.006390402 -0.002736283 0.004302050 0.007668155 -0.005058597 -0.005365480 0.001498575 0.001511240 -0.005265477 0.000903436 -0.000328185 -0.002732486 0.001506288 0.003284131 0.001046750 -0.007395850 0.003600889 0.001576256 0.004432736 0.002295704 -0.005478215 0.000707207 0.003793454 -0.005374567 0.000743859 -0.002571178 -0.003413684 0.004152298 -0.005053989 0.000756070 0.002788102 -0.003791523 -0.006071375 -0.000356132 -0.003001738 -0.003084408 0.001967384 0.005623562 -0.000083096 0.004059892 -0.012612871 0.001595263 -0.006925463 -0.001048406 -0.001041515 0.001921823 -0.001417024 0.004329767 0.001246270 0.005005875 -0.007948503 -0.001565439 -0.003988369 -0.004429615 -0.001598206 -0.000047363 -0.004782370 -0.008649411 -0.005229027 -0.002483790 0.007968641 0.004949689 0.001780504 -0.005818853 -0.002811342 -0.002226854 -0.002904789 0.074939188 0.012940881 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1338.49455259388 -1338.49455498914 -0.000002395266 -1338.49461361011 -0.000058620969 -1338.49460512794 0.000008482174 -1338.49461834125 -0.000013213315 -1338.49461949107 -0.000001149821 -1338.49462013120 -0.000000640124 -1338.49462014185 -0.000000010648 -1338.49462014210 -0.000000000257 -1338.49462014230 -0.000000000196 -1338.49462014226 0.000000000036 -1338.49462014 11 1.332280952306e+03 -8.512236781433e+03 3.150008942776e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325840 IEndB= 325840 NGot= 402653184 MDV= 402445427 LenX= 402445427 LenY= 402343862 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.838481 -18.827922 -18.788215 -18.781534 -18.780535 -18.778363 -18.766444 -18.749916 -10.057669 -10.047669 -9.999060 -9.994931 -9.977749 -9.968472 -9.960360 -9.959115 -9.957010 -9.955605 -9.954374 -9.938400 -9.938288 -9.938197 -9.932611 -9.931321 -9.927769 -9.905850 -9.898427 -1.034406 -1.025354 -0.964104 -0.960674 -0.959571 -0.935697 -0.933367 -0.917994 -0.807298 -0.781734 -0.762262 -0.744928 -0.728322 -0.693779 -0.681716 -0.654690 -0.638227 -0.626664 -0.626286 -0.610323 -0.587143 -0.564044 -0.549579 -0.530852 -0.522850 -0.505489 -0.497930 -0.483730 -0.479147 -0.476083 -0.465477 -0.463249 -0.457225 -0.446044 -0.440830 -0.433667 -0.432356 -0.419318 -0.416139 -0.409856 -0.404077 -0.400880 -0.398009 -0.396275 -0.395322 -0.383334 -0.382751 -0.373972 -0.369029 -0.360330 -0.359483 -0.354224 -0.351513 -0.342578 -0.337498 -0.330225 -0.325231 -0.317265 -0.312596 -0.302758 -0.297271 -0.292881 -0.285599 -0.275880 -0.274919 -0.270487 -0.265621 -0.259144 -0.254418 -0.247893 -0.236499 -0.231831 -0.230529 -0.216225 -0.115794 -0.112594 -0.045872 -0.013416 -0.005286 0.005016 0.019211 0.022272 0.035517 0.052623 0.055366 0.062641 0.067243 0.074837 0.080457 0.087251 0.090651 0.094545 0.100156 0.101685 0.106520 0.110592 0.116549 0.118005 0.127404 0.129858 0.132395 0.134402 0.136576 0.143545 0.145419 0.153528 0.157583 0.160029 0.162501 0.166982 0.169248 0.172185 0.175285 0.180143 0.182628 0.189618 0.196679 0.201293 0.209670 0.213782 0.218512 0.220766 0.224963 0.228520 0.236160 0.238439 0.244361 0.248588 0.250731 0.261124 0.270275 0.271598 0.277237 0.286465 0.297634 0.307626 0.314463 0.318601 0.322567 0.324655 0.327933 0.331135 0.337598 0.342391 0.348493 0.351366 0.365622 0.368161 0.377814 0.379198 0.382189 0.385018 0.394351 0.401577 0.409150 0.411208 0.424692 0.427122 0.431613 0.438235 0.445339 0.446845 0.453503 0.464103 0.464424 0.468733 0.469435 0.480589 0.485019 0.495970 0.506990 0.514081 0.521488 0.524199 0.536475 0.541520 0.552520 0.554529 0.561362 0.576919 0.582396 0.587349 0.598062 0.612577 0.619463 0.632203 0.634768 0.655655 0.670431 0.683601 0.697467 0.716144 0.719730 0.742503 0.749975 0.768732 0.771559 0.781657 0.790100 0.801578 0.807331 0.814027 0.827589 0.835334 0.849711 0.853372 0.863084 0.868376 0.879850 0.887446 0.896743 0.904933 0.916622 0.931599 0.938639 0.953632 0.957021 0.971814 0.976184 0.985207 0.991034 1.006221 1.014138 1.016454 1.031938 1.034875 1.042096 1.063844 1.069596 1.078518 1.084335 1.089828 1.098853 1.114662 1.124003 1.133095 1.146296 1.169729 1.188145 1.194147 1.202318 1.213593 1.224754 1.237085 1.248890 1.251283 1.289708 1.298677 1.305969 1.328457 1.333523 1.358906 1.483980 1.487637 1.505630 1.554107 1.635984 1.662905 1.682943 1.688136 1.743742 1.790949 1.795124 1.821090 22.292468 22.338903 22.448753 22.467216 22.503174 22.522426 22.540123 22.570245 22.575147 22.585247 22.628345 22.641408 22.656453 22.664960 22.670199 22.681187 22.698273 22.705671 22.725695 41.480995 41.488736 41.504040 41.510121 41.527825 41.536258 41.546842 41.554041 29.115476 29.115320 29.116690 29.117764 29.116825 29.118469 29.118770 29.117754 15.956588 15.955730 15.959199 15.957016 15.958885 15.958762 15.955049 15.954097 15.957411 15.959392 15.954634 15.955178 15.955175 15.954332 15.957102 15.955942 15.955325 15.955818 15.954490 2.468213 2.455967 2.464900 2.679061 2.701536 2.540357 2.638564 2.568151 1.519678 1.558063 1.661263 1.577553 1.626250 1.690771 1.599377 1.588332 1.625954 1.676391 1.636217 1.594917 1.586436 1.523220 1.244029 1.703237 1.714540 1.709006 1.359744 1.401425 1.459412 1.481878 1.284149 1.389254 1.304467 1.377649 1.489426 1.439765 1.809682 1.288488 1.633572 1.577737 1.832220 1.474132 1.407709 1.605513 1.454431 1.489532 1.503532 1.539892 1.459995 1.539168 1.637803 1.551948 1.448085 1.659567 1.961388 1.538460 1.549059 1.649352 1.890335 1.591518 2.066088 1.979461 2.085431 2.238474 2.090133 1.376422 1.687560 2.341164 2.270555 2.380550 1.622738 1.998601 2.247767 2.216069 1.799831 1.735856 1.421894 1.970008 1.988882 2.175002 1.935070 1.921801 1.605240 1.514905 1.502551 1.524209 1.841282 1.756046 1.265013 1.509091 1.615571 1.563169 1.595620 1.487505 1.771290 1.496801 1.559376 1.407547 1.527738 1.448302 1.403089 1.614518 1.608150 1.402374 1.692992 1.594095 1.789940 1.680890 1.724407 1.616757 1.484313 1.443474 1.758013 1.427146 1.783394 1.677714 1.824414 1.650489 1.795256 1.441406 1.476802 1.492219 1.451507 1.560253 1.750712 1.760081 1.583326 1.741710 1.841809 1.758523 1.731526 1.802180 1.866425 1.767274 1.845680 1.669119 1.646078 1.961477 1.826351 1.880544 1.844066 1.716676 1.871291 2.118950 2.153448 1.768863 1.839702 1.824689 1.939909 2.240998 1.888662 2.135013 1.760088 1.946900 2.168219 2.303978 2.070486 1.950848 2.132208 2.325726 2.158954 2.065365 1.879709 2.488870 2.213556 2.086629 2.105287 2.172648 2.248677 1.962967 2.219516 2.103067 2.256711 2.074241 2.254358 2.847419 2.075691 2.221397 2.286374 1.949864 2.341890 1.967134 2.286182 2.309157 2.203529 2.235783 2.155459 2.189044 2.179215 2.429878 2.519461 2.395157 2.500812 2.423102 2.531207 2.692675 2.652765 2.598719 2.606508 2.604073 2.649934 2.650885 2.616575 2.801180 2.801447 2.810142 2.818231 2.783526 2.959134 2.797286 2.816915 2.867860 2.903573 2.974159 2.861930 2.954717 2.802557 2.910047 2.938948 2.888365 2.860347 2.927211 2.915233 2.883345 2.940594 2.841795 2.953126 2.818747 3.002247 2.938957 2.968684 2.911244 2.931424 2.778333 3.008701 2.835593 2.960363 2.892639 2.826999 2.862193 2.705073 2.644740 2.905062 2.964887 2.755303 2.995415 3.108164 3.136569 2.980969 2.863774 3.072857 2.986501 3.322977 3.342600 3.219554 3.489276 4.850613 5.012469 4.911454 4.995737 5.098342 5.094056 5.214307 5.060295 57.410047 57.412627 57.414297 57.412303 57.394559 57.391382 57.403166 57.410358 57.395886 57.402622 57.400901 57.399503 57.401382 57.391906 57.400532 57.387550 57.377671 57.389664 57.397965 105.851222 105.848424 105.847361 105.846649 105.846625 105.839980 105.839500 105.844790 1.332280952306D+03 PT11167.800S 2017-10-24T16:05:14.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 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 1.13238 0.85922 0.94716 0.91986 1.16555 0.99618 1.26540 0.35372 0.16299 0.45043 1.13229 0.85946 0.94040 0.91678 1.20691 1.01593 1.23901 0.44293 0.23541 0.47009 1.13226 0.85955 0.93668 0.91087 1.19143 1.20334 1.07615 0.39251 0.44518 0.30492 1.13231 0.85934 0.93618 0.91863 0.99338 1.25207 1.20431 0.18090 0.46953 0.40358 1.13227 0.85955 0.93921 0.89838 0.98053 1.26915 1.21429 0.23939 0.47488 0.43114 1.13246 0.85919 0.97813 0.82357 1.29432 1.09585 1.01905 0.41474 0.19188 0.34664 1.13244 0.85921 0.97335 0.83742 1.30161 1.03585 1.07673 0.41428 0.34320 0.21749 1.13228 0.85956 0.94195 0.89289 1.00445 1.25178 1.20815 0.21242 0.46846 0.46758 1.17432 0.81388 0.72160 0.62450 0.86416 0.87828 0.88863 0.02866 0.11762 0.13640 1.17429 0.81396 0.72063 0.63504 0.90105 0.84448 0.89088 0.06562 0.03248 0.18883 1.17446 0.81373 0.74489 0.49197 0.83403 0.84346 0.84146 0.07655 0.02065 -0.05765 1.17441 0.81381 0.73858 0.63687 0.87888 0.72041 0.95902 0.03837 0.00068 0.18705 1.17444 0.81400 0.74251 0.58225 0.92898 0.83417 0.78950 0.21552 0.05472 0.04612 1.17426 0.81409 0.72392 0.65886 0.84126 0.90620 0.93235 0.06506 0.18063 0.24928 1.17423 0.81384 0.71762 0.66006 0.87097 0.87836 0.91142 0.05305 0.01556 0.14257 1.17441 0.81383 0.75531 0.36387 0.88157 0.79980 0.90010 -0.22948 0.11877 -0.16862 1.17450 0.81388 0.75012 0.57191 0.68909 0.91125 0.93237 -0.00119 0.05671 0.16547 1.17422 0.81403 0.72036 0.72158 0.89463 0.86341 0.93669 0.11911 0.14856 0.28661 1.17436 0.81407 0.73988 0.65829 0.72475 0.97264 0.91057 0.07060 0.28743 0.11996 1.17435 0.81390 0.75425 0.37751 0.92713 0.88937 0.79571 -0.06426 -0.17145 0.20600 1.17454 0.81378 0.80285 0.24619 0.86434 0.87151 0.75263 0.22036 0.05230 0.15327 1.17434 0.81407 0.74372 0.69893 0.96981 0.77785 0.90931 0.31599 0.24786 0.18729 1.17438 0.81401 0.75229 0.68484 0.95665 0.96925 0.70696 0.16728 0.23257 0.22289 1.17454 0.81383 0.80706 0.20649 0.87456 0.75960 0.85475 0.07957 0.14376 0.08155 1.17439 0.81394 0.76509 0.34174 0.90640 0.80257 0.89538 -0.04604 0.17043 -0.18483 1.17434 0.81413 0.74070 0.66922 0.87584 0.89410 0.84579 0.17717 0.16115 0.10615 1.17443 0.81409 0.75965 0.65318 0.95272 0.72333 0.94379 0.15701 0.22832 0.25335 0.50614 0.22292 0.51627 0.24227 0.51398 0.21081 0.51353 0.23181 0.50499 0.23094 0.51529 0.25793 0.50531 0.23147 0.50740 0.19420 0.50930 0.26016 0.50692 0.22585 0.51182 0.24300 0.51388 0.22832 0.48498 0.16096 0.46748 0.15491 0.50698 0.20834 0.52109 0.23569 0.47795 0.16419 0.51454 0.24458 0.51255 0.22730 0.51622 0.28670 0.51102 0.25947 0.51656 0.24175 0.51143 0.23132 0.47779 0.15484 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 O O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.252899 -0.459192 -0.452887 -0.350219 -0.438793 -0.155827 -0.191581 -0.439526 -0.248045 -0.267259 0.216448 -0.148075 -0.182205 -0.545899 -0.237677 0.590439 -0.064097 -0.679197 -0.472557 0.297483 0.048216 -0.839170 -0.681126 0.204292 0.360943 -0.458592 -0.659879 0.270935 0.241461 0.275212 0.254666 0.264068 0.226776 0.263226 0.298400 0.230539 0.267231 0.245175 0.257805 0.354067 0.377608 0.284682 0.243227 0.357863 0.240883 0.260153 0.197080 0.229515 0.241690 0.257258 0.367363 0.00000 -18.77836 -18.76644 -18.74992 -10.05767 -10.04767 -9.99906 -9.99493 -9.97775 -9.96847 -9.96036 -9.95911 -9.95701 -9.95561 -9.95437 -9.93840 -9.93829 -9.93820 -9.93261 -9.93132 -9.92777 -9.90585 -9.89843 -1.03441 -1.02535 -0.96410 -0.96067 -0.95957 -0.93570 -0.93337 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0.22852 0.23616 0.23844 0.24436 0.24859 0.25073 0.26112 0.27028 0.27160 0.27724 0.28647 0.29763 0.30763 0.31446 0.31860 0.32257 0.32466 0.32793 0.33113 0.33760 0.34239 0.34849 0.35137 0.36562 0.36816 0.37781 0.37920 0.38219 0.38502 0.39435 0.40158 0.40915 0.41121 0.42469 0.42712 0.43161 0.43824 0.44534 0.44685 0.45350 0.46410 0.46442 0.46873 0.46944 0.48059 0.48502 0.49597 0.50699 0.51408 0.52149 0.52420 0.53647 0.54152 0.55252 0.55453 0.56136 0.57692 0.58240 0.58735 0.59806 0.61258 0.61946 0.63220 0.63477 0.65565 0.67043 0.68360 0.69747 0.71614 0.71973 0.74250 0.74998 0.76873 0.77156 0.78166 0.79010 0.80158 0.80733 0.81403 0.82759 0.83533 0.84971 0.85337 0.86308 0.86838 0.87985 0.88745 0.89674 0.90493 0.91662 0.93160 0.93864 0.95363 0.95702 0.97181 0.97618 0.98521 0.99103 1.00622 1.01414 1.01645 1.03194 1.03488 1.04210 1.06384 1.06960 1.07852 1.08434 1.08983 1.09885 1.11466 1.12400 1.13310 1.14630 1.16973 1.18814 1.19415 1.20232 1.21359 1.22475 1.23709 1.24889 1.25128 1.28971 1.29868 1.30597 1.32846 1.33352 1.35891 1.48398 1.48764 1.50563 1.55411 1.63598 1.66290 1.68294 1.68814 1.74374 1.79095 1.79512 1.82109 22.29247 22.33890 22.44875 22.46722 22.50317 22.52243 22.54012 22.57025 22.57515 22.58525 22.62834 22.64141 22.65645 22.66496 22.67020 22.68119 22.69827 22.70567 22.72570 41.48100 41.48874 41.50404 41.51012 41.52782 41.53626 41.54684 41.55404 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 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31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O O O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.264147 -0.469343 -0.459360 -0.346918 -0.449317 -0.190401 -0.223166 -0.440385 -0.226297 -0.250039 0.187001 -0.154319 -0.156400 -0.535388 -0.227186 0.540811 -0.043254 -0.650350 -0.463244 0.284773 0.075306 -0.796608 -0.661612 0.213791 0.328016 -0.443683 -0.617863 0.276066 0.229878 0.265049 0.246471 0.262799 0.224505 0.264922 0.278423 0.219851 0.259522 0.258901 0.250470 0.362917 0.377346 0.284900 0.230714 0.364068 0.241363 0.260214 0.198319 0.227552 0.236958 0.259857 0.358518 0.00000 -1.36630491e+00 7.37664545e-02 4.92879636e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4728 0.1875 1.2528 3.6966 -155.3665 -182.3744 -169.2322 4.5773 10.9723 0.5171 13.6245 -13.3834 -0.2412 4.5773 10.9723 0.5171 -165.0340 24.3047 33.8896 -32.6616 -81.9706 -6.0635 32.5142 -16.4312 12.6597 28.3848 -8920.9926 -3645.3287 -1240.6117 -322.5402 528.3640 -215.6486 109.9606 384.4184 87.3151 -2303.6528 -2157.4480 -696.7369 -14.1075 123.4847 -31.7075 0 -1338.4946201 7.627E-9 3.33E-5 10.1295112,-9.950219,-0.1792922,3.4030784,8.1575995,0.384441 C01 [X(C19H24O8)] -1.3663049 0.0737665 0.4928796 @ 0.000008502 0.000026737 0.000044203 -0.000050196 0.000041009 0.000023463 -0.000042490 -0.000040649 0.000021205 0.000136499 0.000010845 0.000023218 0.000034734 0.000008770 0.000005242 0.000016994 0.000027597 0.000076892 -0.000014462 -0.000014238 0.000048693 -0.000024770 0.000007853 0.000065688 0.000017109 -0.000023176 0.000046866 -0.000017154 0.000021252 -0.000031142 0.000062083 -0.000021355 -0.000000899 -0.000009951 0.000024922 -0.000006097 0.000006074 0.000031102 -0.000027173 -0.000005254 -0.000008743 0.000035746 0.000040746 -0.000014811 0.000031243 -0.000009028 -0.000018510 0.000033656 -0.000039844 0.000003543 -0.000002069 0.000016905 -0.000021659 -0.000035170 -0.000027012 0.000023221 -0.000017909 0.000032298 -0.000049921 0.000052410 -0.000106354 -0.000058576 -0.000158868 0.000030454 0.000043041 0.000020065 0.000015011 0.000004794 0.000013562 -0.000088469 0.000028952 -0.000140486 -0.000001463 -0.000019347 0.000012073 -0.000031523 -0.000019165 -0.000039356 0.000003793 0.000012411 -0.000002027 -0.000009301 -0.000000702 0.000008162 -0.000013382 0.000000418 0.000017245 0.000030546 -0.000012996 -0.000013899 0.000011983 -0.000025612 0.000005755 0.000000813 -0.000006017 -0.000004557 -0.000003823 0.000030348 -0.000020043 -0.000003349 0.000012903 0.000005227 -0.000004258 -0.000007524 0.000003635 0.000001291 0.000009365 0.000001367 0.000003208 0.000005620 -0.000003061 0.000015072 0.000031683 -0.000011360 -0.000002349 0.000015347 0.000019706 0.000015015 -0.000022259 -0.000001119 -0.000033866 0.000007755 -0.000032166 -0.000012607 -0.000048948 -0.000044734 0.000026845 -0.000009940 -0.000011918 -0.000003048 0.000004645 -0.000017399 0.000018489 -0.000021434 -0.000003110 -0.000012774 0.000001263 0.000008567 0.000004132 0.000012909 0.000015063 -0.000009910 0.000001460 0.000001884 0.000003318 -0.000001935 -0.000009341 -0.000005623 -0.000003086 0.000001753 0.000030347 0.000020842 -0.000008685 356.19849999999974 AuxInfo=1/0/N:22,27,23,18,14,26,19,16,25,20,10,17,13,15,9,12,24,21,11,8,5,3,7,6,2,4,1/CRV:1.3,2.3,3.3,8.3,9.3,10.3,17.3,18.3,23.1,24.1/rA:51OOOOOO1O1OCCCCCCCC3CCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s2s9;s1s9;s3s11;s10s13;s12;s10;s4s15;s16s17;s5s11;s15;s1s6s20;s16;s20;s4s7;s24;s8s25;s25;s9;s10;s12;s13;s14;s14;s15;s17;s18;s18;s19;s19;s2;s3;s22;s22;s5;s23;s23;s26;s26;s27;s27;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000189289 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C19H24O8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 356.19849999999974 0 1 AuxInfo=1/0/N:22,27,23,18,14,26,19,16,25,20,10,17,13,15,9,12,24,21,11,8,5,3,7,6,2,4,1/CRV:1.3,2.3,3.3,8.3,9.3,10.3,17.3,18.3,23.1,24.1/rA:51OOOOOO1O1OCCCCCCCC3CCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s2s9;s1s9;s3s11;s10s13;s12;s10;s4s15;s16s17;s5s11;s15;s1s6s20;s16;s20;s4s7;s24;s8s25;s25;s9;s10;s12;s13;s14;s14;s15;s17;s18;s18;s19;s19;s2;s3;s22;s22;s5;s23;s23;s26;s26;s27;s27;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27053.inp" -scrdir="/scratch/" chk=000189289-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000189289 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000325 0.000091 0.060400 0.014178 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.037772e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2691.4522555683 318 744 318 101 101 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 C19H24O8 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 0 356.19849999999974 AuxInfo=1/0/N:22,27,23,18,14,26,19,16,25,20,10,17,13,15,9,12,24,21,11,8,5,3,7,6,2,4,1/CRV:1.3,2.3,3.3,8.3,9.3,10.3,17.3,18.3,23.1,24.1/rA:51OOOOOO1O1OCCCCCCCC3CCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s2s9;s1s9;s3s11;s10s13;s12;s10;s4s15;s16s17;s5s11;s15;s1s6s20;s16;s20;s4s7;s24;s8s25;s25;s9;s10;s12;s13;s14;s14;s15;s17;s18;s18;s19;s19;s2;s3;s22;s22;s5;s23;s23;s26;s26;s27;s27;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3239023 0.1149912 0.0970232 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= 22155 NPrTT= 113214 LenC2= 18779 LenP2D= 58245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 1.03D-03 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 303 303 304 304 304 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1337.96244013914 -1338.10983500316 -0.147394864027 -1338.17827465649 -0.068439653328 -1337.46503521930 0.713239437196 -1338.44446343347 -0.979428214177 -1338.48664652942 -0.042183095951 -1338.49392848054 -0.007281951119 -1338.49424140814 -0.000312927593 -1338.49426616280 -0.000024754664 -1338.49428024606 -0.000014083258 -1338.49450308913 -0.000222843070 -1338.49450909651 -0.000006007383 -1338.49450335065 0.000005745856 -1338.49451017083 -0.000006820177 -1338.49451038533 -0.000000214497 -1338.49451038767 -0.000000002343 -1338.49451038797 -0.000000000296 -1338.49451038795 0.000000000013 -1338.49451038806 -0.000000000110 -1338.49451039 19 1.332281556208e+03 -8.512237545417e+03 3.150009223252e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326368 IEndB= 326368 NGot= 402653184 MDV= 402444899 LenX= 402444899 LenY= 402343334 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= 402652352 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= 2.19D-14 1.00D-09 XBig12= 3.93D+02 8.76D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.19D-14 1.00D-09 XBig12= 1.10D+02 2.47D+00. 153 vectors produced by pass 2 Test12= 2.19D-14 1.00D-09 XBig12= 4.28D-01 5.88D-02. 153 vectors produced by pass 3 Test12= 2.19D-14 1.00D-09 XBig12= 1.82D-04 9.45D-04. 111 vectors produced by pass 4 Test12= 2.19D-14 1.00D-09 XBig12= 2.91D-08 1.24D-05. 8 vectors produced by pass 5 Test12= 2.19D-14 1.00D-09 XBig12= 2.93D-12 1.27D-07. 3 vectors produced by pass 6 Test12= 2.19D-14 1.00D-09 XBig12= 1.41D-15 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 734 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.621 7.478 215.705 -7.767 11.230 175.425 456.604 14.754 370.672 -9.344 42.580 347.093 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12987.200S 2017-10-24T16:59:44.000+02:00 -18.83848 -18.82793 -18.78821 -18.78153 -18.78054 -18.77835 -18.76644 -18.74991 -10.05766 -10.04767 -9.99906 -9.99494 -9.97775 -9.96847 -9.96037 -9.95910 -9.95700 -9.95560 -9.95437 -9.93840 -9.93828 -9.93819 -9.93260 -9.93131 -9.92776 -9.90583 -9.89843 -1.03441 -1.02536 -0.96410 -0.96067 -0.95957 -0.93570 -0.93336 -0.91799 -0.80729 -0.78173 -0.76226 -0.74493 -0.72832 -0.69378 -0.68171 -0.65469 -0.63822 -0.62666 -0.62628 -0.61032 -0.58714 -0.56404 -0.54958 -0.53085 -0.52285 -0.50549 -0.49793 -0.48373 -0.47914 -0.47608 -0.46547 -0.46325 -0.45723 -0.44604 -0.44083 -0.43367 -0.43235 -0.41932 -0.41614 -0.40985 -0.40408 -0.40088 -0.39801 -0.39628 -0.39532 -0.38333 -0.38275 -0.37397 -0.36903 -0.36033 -0.35948 -0.35423 -0.35151 -0.34258 -0.33750 -0.33022 -0.32523 -0.31726 -0.31259 -0.30276 -0.29727 -0.29288 -0.28560 -0.27588 -0.27491 -0.27048 -0.26562 -0.25914 -0.25441 -0.24789 -0.23650 -0.23183 -0.23052 -0.21622 -0.11579 -0.11259 -0.04586 -0.01341 -0.00529 0.00501 0.01921 0.02230 0.03555 0.05262 0.05538 0.06265 0.06725 0.07485 0.08046 0.08726 0.09066 0.09456 0.10016 0.10170 0.10652 0.11060 0.11656 0.11801 0.12740 0.12986 0.13241 0.13441 0.13657 0.14356 0.14542 0.15353 0.15760 0.16003 0.16250 0.16700 0.16926 0.17219 0.17529 0.18014 0.18264 0.18963 0.19669 0.20130 0.20968 0.21382 0.21852 0.22078 0.22498 0.22854 0.23616 0.23845 0.24440 0.24861 0.25076 0.26117 0.27028 0.27164 0.27727 0.28650 0.29765 0.30761 0.31447 0.31860 0.32259 0.32466 0.32794 0.33115 0.33761 0.34241 0.34850 0.35140 0.36564 0.36817 0.37783 0.37921 0.38221 0.38502 0.39438 0.40163 0.40916 0.41123 0.42473 0.42717 0.43164 0.43825 0.44534 0.44687 0.45355 0.46410 0.46445 0.46874 0.46950 0.48061 0.48504 0.49598 0.50702 0.51408 0.52153 0.52425 0.53648 0.54152 0.55253 0.55455 0.56136 0.57695 0.58241 0.58732 0.59806 0.61260 0.61947 0.63222 0.63479 0.65566 0.67044 0.68362 0.69749 0.71615 0.71978 0.74251 0.74997 0.76874 0.77156 0.78167 0.79010 0.80161 0.80735 0.81402 0.82758 0.83534 0.84973 0.85340 0.86310 0.86839 0.87985 0.88744 0.89677 0.90495 0.91662 0.93161 0.93865 0.95362 0.95703 0.97182 0.97619 0.98521 0.99106 1.00623 1.01414 1.01647 1.03196 1.03489 1.04208 1.06384 1.06960 1.07853 1.08432 1.08983 1.09886 1.11466 1.12401 1.13310 1.14629 1.16972 1.18815 1.19415 1.20232 1.21361 1.22475 1.23708 1.24889 1.25129 1.28970 1.29868 1.30597 1.32845 1.33355 1.35891 1.48397 1.48765 1.50565 1.55411 1.63599 1.66295 1.68296 1.68814 1.74374 1.79095 1.79513 1.82107 22.29247 22.33891 22.44876 22.46722 22.50318 22.52243 22.54013 22.57025 22.57515 22.58525 22.62835 22.64141 22.65646 22.66497 22.67020 22.68119 22.69828 22.70568 22.72570 41.48100 41.48875 41.50404 41.51012 41.52783 41.53626 41.54684 41.55405 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 O O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.264244 -0.469341 -0.459409 -0.347039 -0.449296 -0.190423 -0.223249 -0.440399 -0.227241 -0.249066 0.187117 -0.153915 -0.156013 -0.535787 -0.227511 0.540532 -0.043068 -0.650411 -0.463191 0.284957 0.075329 -0.796484 -0.661789 0.214047 0.327975 -0.443771 -0.617803 0.276161 0.229663 0.265026 0.246391 0.262840 0.224524 0.265037 0.278378 0.219847 0.259543 0.258889 0.250431 0.362928 0.377344 0.284882 0.230718 0.364057 0.241434 0.260207 0.198330 0.227563 0.236965 0.259820 0.358517 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 O O O O O O O O C C C C C C C C C C C C C C C C C C C -0.264244 -0.106413 -0.082065 -0.347039 -0.085238 -0.190423 -0.223249 -0.081881 0.048920 -0.019404 0.187117 0.111111 0.090377 -0.048424 0.037525 0.540532 0.235311 -0.171022 0.046130 0.284957 0.075329 -0.280884 -0.160148 0.214047 0.327975 -0.017878 -0.121019 0.00000 1.38701230e+00 -1.25250423e-01 4.19725191e-01 2.92620941e+02 7.47791580e+00 2.15704730e+02 -7.76715390e+00 1.12297352e+01 1.75425054e+02 -5.5133 -0.0004 0.0005 0.0008 4.4692 7.6416 21.5387 29.0632 42.5662 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 21.3939 29.0589 42.5628 53.2666 55.5463 69.5502 83.1670 95.3121 99.4962 122.8724 136.6888 140.8904 165.1135 184.2815 200.8406 223.1736 235.1784 243.6678 258.9015 274.2761 286.2980 299.4771 315.5570 331.6503 341.2315 353.2056 356.2238 383.2627 389.8693 405.0637 410.9773 446.0895 451.9356 473.1676 482.4863 490.6480 502.2386 548.5172 559.5306 563.7364 590.9905 593.6055 612.1090 635.6987 640.6542 665.3635 680.7968 692.6466 708.6052 739.1139 758.7598 773.9520 778.8767 785.6663 787.6608 802.8942 805.4850 849.3240 867.7208 889.6149 912.0889 923.1980 935.8981 950.7200 958.6696 968.6511 972.2631 978.2348 986.0937 988.4708 993.5159 997.1464 1011.0482 1023.1379 1030.7136 1034.6801 1042.9249 1060.6059 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