Gaussian 09 GINC-KIMIK2078 CBGUSER 000278083 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 300.2674999999998 0 1 AuxInfo=1/0/N:24,25,20,22,21,23,5,6,7,16,18,17,19,2,3,4,8,12,13,10,11,1,14,15,9/E:(1,2)(3,4,5,6)(7,8)(10,11,12,13)(14,15)(18,19)(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,23.3,24.3/rA:59CCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s4;s7;s8;s9;s9;s10;s11;s12;s13;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-873.inp" -scrdir="/scratch/" chk=000278083.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 000278083 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 12 12 12 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 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R58 R59 R60 R61 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 2 3 4 26 5 27 28 6 29 30 7 31 32 6 33 34 35 36 8 37 38 9 39 40 10 11 41 12 42 43 13 44 45 14 46 47 15 48 49 16 18 17 19 20 50 21 51 22 52 23 53 24 54 25 55 24 56 25 57 58 59 1.5467 1.5459 1.5354 1.1153 1.5389 1.1004 1.1036 1.5397 1.1036 1.1006 1.5343 1.1073 1.1077 1.5423 1.1019 1.1032 1.1029 1.1022 1.5344 1.1075 1.1083 1.5427 1.108 1.1081 1.5423 1.5431 1.1211 1.537 1.1078 1.1069 1.5361 1.1073 1.1098 1.5046 1.11 1.1087 1.5047 1.1103 1.1085 1.4036 1.4037 1.4036 1.4038 1.3973 1.0878 1.3973 1.0878 1.3972 1.0877 1.3972 1.0877 1.3985 1.0887 1.3985 1.0886 1.3985 1.0886 1.3986 1.0886 1.0873 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A113 A114 2 2 2 3 3 4 1 1 1 5 5 27 1 1 1 6 6 29 1 1 1 7 7 31 2 2 2 6 6 33 3 3 3 5 5 35 4 4 4 8 8 37 7 7 7 9 9 39 8 8 8 10 10 11 9 9 9 12 12 42 9 9 9 13 13 44 10 10 10 14 14 46 11 11 11 15 15 48 12 12 16 13 13 17 14 14 20 15 15 21 14 14 22 15 15 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 3 4 26 4 26 26 5 27 28 27 28 28 6 29 30 29 30 30 7 31 32 31 32 32 6 33 34 33 34 34 5 35 36 35 36 36 8 37 38 37 38 38 9 39 40 39 40 40 10 11 41 11 41 41 12 42 43 42 43 43 13 44 45 44 45 45 14 46 47 46 47 47 15 48 49 48 49 49 16 18 18 17 19 19 20 50 50 21 51 51 22 52 52 23 53 53 24 54 54 25 55 55 24 56 56 25 57 57 22 58 58 23 59 59 105.0088 111.9742 108.6037 113.399 108.6981 108.9834 106.0485 111.4456 110.863 111.8001 110.2942 106.4599 106.4009 110.745 111.3193 110.4268 111.6351 106.3797 112.161 109.359 110.152 109.6112 109.7906 105.5523 107.0988 111.0456 110.684 111.2352 110.5034 106.3242 107.3017 110.8123 110.8435 110.5679 111.0789 106.2831 112.4972 109.605 109.9106 109.1725 109.8 105.6217 113.2036 109.6028 109.2629 109.4849 109.5354 105.4603 110.9475 111.8807 107.9214 111.0205 108.1022 106.7551 112.1869 109.7642 110.2781 109.1993 109.6759 105.5147 114.134 109.4697 108.7641 109.3687 109.2289 105.5181 110.7259 109.9049 109.9852 110.4849 110.5152 105.0832 110.7062 109.727 110.1303 110.5256 110.452 105.1624 120.2735 120.2546 119.4706 120.2887 120.2529 119.4573 120.1484 119.9861 119.8655 120.1554 119.9763 119.8683 120.1506 119.973 119.8763 120.1608 119.9438 119.8954 120.2479 119.828 119.9241 120.2488 119.8264 119.9247 120.2455 119.8345 119.9201 120.2432 119.8394 119.9174 119.7367 120.1333 120.1301 119.7342 120.1336 120.1322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 26 26 26 2 2 2 4 4 4 26 26 26 2 2 2 3 3 3 26 26 26 1 1 1 27 27 27 28 28 28 1 1 1 29 29 29 30 30 30 1 1 1 31 31 31 32 32 32 2 2 2 33 33 33 34 34 34 4 4 4 37 37 37 38 38 38 7 7 7 39 39 39 40 40 40 8 8 8 11 11 11 41 41 41 8 8 8 10 10 10 41 41 41 9 9 9 42 42 42 43 43 43 9 9 9 44 44 44 45 45 45 10 10 46 46 47 47 11 11 48 48 49 49 12 12 18 18 12 12 16 16 13 13 19 19 13 13 17 17 14 14 50 50 15 15 51 51 14 14 52 52 15 15 53 53 16 16 54 54 17 17 55 55 18 18 56 56 19 19 57 57 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 5 27 28 5 27 28 5 27 28 6 29 30 6 29 30 6 29 30 7 31 32 7 31 32 7 31 32 6 33 34 6 33 34 6 33 34 5 35 36 5 35 36 5 35 36 8 37 38 8 37 38 8 37 38 3 35 36 3 35 36 3 35 36 9 39 40 9 39 40 9 39 40 10 11 41 10 11 41 10 11 41 12 42 43 12 42 43 12 42 43 13 44 45 13 44 45 13 44 45 14 46 47 14 46 47 14 46 47 15 48 49 15 48 49 15 48 49 16 18 16 18 16 18 17 19 17 19 17 19 20 50 20 50 22 52 22 52 21 51 21 51 23 53 23 53 24 54 24 54 25 55 25 55 24 56 24 56 25 57 25 57 22 58 22 58 23 59 23 59 20 58 20 58 21 59 21 59 -28.4409 -150.3229 91.2858 -151.9145 86.2035 -32.1878 87.6918 -34.1902 -152.5815 26.7389 -93.2955 148.5711 149.2958 29.2614 -88.8719 -89.3288 150.6368 32.5035 -172.0141 -50.1955 65.3771 69.3736 -168.8079 -53.2352 -51.8417 69.9769 -174.4505 19.3926 141.0202 -101.1281 141.0477 -97.3248 20.5269 -100.7053 20.9223 138.774 -14.9363 105.8647 -136.381 105.304 -133.8951 -16.1407 -136.5676 -15.7667 101.9877 -179.8852 58.4563 -57.2044 58.4404 -63.2181 -178.8787 -57.0719 -178.7304 65.6089 -2.7691 -123.7244 118.5277 -124.2774 114.7673 -2.9806 117.8665 -3.0888 -120.8367 72.6536 -49.8879 -164.9887 -165.4422 72.0163 -43.0846 -50.0894 -172.6309 72.2682 -165.0465 70.3674 -46.7866 -42.4394 -167.0255 75.8205 72.7478 -51.8383 -168.9923 73.5456 -164.8587 -49.0245 -161.3826 -39.7869 76.0473 -44.6047 76.991 -167.1748 64.5303 -172.5241 -57.7022 -60.0152 62.9304 177.7524 -177.6163 -54.6707 60.1512 -178.3942 -56.0531 59.1719 59.6873 -177.9716 -62.7466 -55.4836 66.8575 -177.9175 -174.0919 -51.8328 63.4686 62.9076 -174.8333 -59.5319 -52.1146 70.1446 -174.554 -90.6987 88.892 147.2994 -33.1099 31.4257 -148.9836 -90.6707 88.9487 147.538 -32.8426 31.5809 -148.7997 179.8025 -0.1192 0.2086 -179.7132 -179.8006 0.1171 -0.2066 179.7111 179.8225 -0.1216 0.2 -179.7441 -179.8281 0.1124 -0.2055 179.735 -0.0727 179.9258 179.8492 -0.1524 -0.066 179.9235 179.8782 -0.1323 0.0687 -179.9283 -179.8491 0.1539 0.0769 -179.9106 -179.8636 0.1489 -0.0666 179.9399 179.9349 -0.0586 -0.064 179.9313 179.9465 -0.0582 0.0686 -179.9378 -179.9344 0.0591 0.0585 -179.9367 -179.954 0.0508 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 354 354 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 59 59 59 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= 23871 NPrTT= 118968 LenC2= 19157 LenP2D= 57011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 1.04D-03 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 354 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00008 0.00084 0.00262 0.00271 0.00308 0.00321 0.00352 0.00378 0.00406 0.00506 0.00694 0.00870 0.01504 0.01538 0.01919 0.02030 0.02052 0.02065 0.02079 0.02082 0.02089 0.02094 0.02104 0.02106 0.02109 0.02110 0.02114 0.02117 0.02118 0.02119 0.02121 0.02133 0.03196 0.03270 0.03324 0.03466 0.03546 0.03665 0.03823 0.03976 0.04068 0.04179 0.04192 0.04427 0.04672 0.04714 0.04745 0.04796 0.04830 0.04874 0.04967 0.05090 0.05179 0.05355 0.05446 0.05476 0.05579 0.05625 0.06366 0.06912 0.07088 0.07208 0.07302 0.08516 0.08555 0.08585 0.08801 0.08862 0.08874 0.09235 0.09310 0.09510 0.11277 0.12270 0.12313 0.12440 0.12558 0.12737 0.12822 0.12859 0.13391 0.15980 0.15994 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16011 0.16031 0.17839 0.18263 0.19443 0.20622 0.20768 0.21761 0.21962 0.21983 0.21996 0.22000 0.22016 0.22171 0.22719 0.23268 0.23435 0.23546 0.24097 0.24881 0.25035 0.26137 0.26580 0.27405 0.28168 0.28330 0.28556 0.28753 0.28807 0.28884 0.29040 0.29111 0.29652 0.31326 0.31895 0.31948 0.32116 0.32468 0.32611 0.32697 0.32706 0.32761 0.32787 0.32834 0.32852 0.32866 0.32885 0.32925 0.32943 0.32954 0.33005 0.33294 0.33323 0.33371 0.33424 0.33452 0.33528 0.33629 0.34102 0.34871 0.34971 0.34972 0.34975 0.34995 0.35069 0.35071 0.35076 0.35119 0.35131 0.36481 0.41599 0.41619 0.41648 0.41704 0.45120 0.45235 0.45405 0.45536 0.45814 0.45913 0.46084 0.47253 RFO step: Lambda=-4.71152641D-08. 1 2 3 0.00414785 0.00001931 0.00000000 0.00001579 0.00000479 0.00000479 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 R58 R59 R60 R61 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 A113 A114 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 2.93176 2.94008 2.91669 2.10210 2.93137 2.08929 2.09675 2.95440 2.09584 2.08790 2.92424 2.09915 2.09781 2.96165 2.08784 2.09112 2.08874 2.08844 2.92771 2.09784 2.09431 2.94159 2.09545 2.09752 2.93737 2.93920 2.10245 2.94019 2.09623 2.09540 2.94223 2.09576 2.09374 2.87573 2.09048 2.09468 2.87544 2.09157 2.09070 2.68224 2.68192 2.68162 2.68262 2.67058 2.07417 2.67117 2.07404 2.67092 2.07409 2.67025 2.07482 2.67289 2.07157 2.67256 2.07157 2.67273 2.07152 2.67307 2.07158 2.07091 2.07096 1.78788 1.99163 1.88880 1.99963 1.89435 1.89580 1.81806 1.97076 1.90284 1.97077 1.92510 1.87584 1.84661 1.89701 1.96706 1.92523 1.95908 1.86875 1.98586 1.90973 1.89117 1.89736 1.91896 1.85638 1.83578 1.96218 1.91493 1.96164 1.92190 1.86793 1.85027 1.94105 1.93458 1.93224 1.94430 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0.00024 0.00033 0.00030 0.00026 0.00032 0.00029 0.00026 -0.00014 0.00000 -0.00001 -0.00015 -0.00002 -0.00003 -0.00010 0.00004 0.00003 0.00030 0.00033 0.00027 0.00015 0.00018 0.00011 0.00020 0.00023 0.00017 0.00007 0.00014 0.00017 0.00018 0.00024 0.00027 0.00009 0.00015 0.00019 0.00061 0.00058 0.00062 0.00058 0.00055 0.00058 0.00060 0.00056 0.00060 0.00037 0.00035 0.00036 0.00030 0.00029 0.00030 0.00029 0.00028 0.00029 -0.00245 -0.00249 -0.00240 -0.00244 -0.00238 -0.00242 -0.00030 -0.00028 -0.00029 -0.00027 -0.00029 -0.00027 -0.00003 0.00002 0.00001 0.00006 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00002 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00002 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00005 -0.00002 -0.00005 -0.00002 0.00002 -0.00002 0.00001 -0.00002 0.00005 0.00001 0.00000 -0.00004 -0.00003 0.00001 -0.00002 0.00002 0.00002 0.00046 0.00002 -0.00008 -0.00038 -0.00001 0.00002 0.00063 -0.00010 0.00002 0.00004 0.00000 0.00000 -0.00055 0.00001 0.00008 -0.00007 0.00006 0.00004 0.00001 0.00000 0.00007 0.00001 -0.00002 0.00005 -0.00004 0.00000 -0.00009 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00005 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00008 0.00007 -0.00001 0.00002 0.00004 0.00001 0.00002 0.00001 -0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00004 0.00000 0.00001 0.00001 0.00000 0.00001 0.00065 0.00028 -0.00036 -0.00055 0.00005 -0.00006 -0.00084 0.00008 0.00033 0.00027 -0.00016 0.00029 0.00085 0.00026 -0.00076 -0.00003 -0.00002 -0.00028 -0.00008 0.00026 -0.00014 -0.00010 -0.00004 0.00012 -0.00076 0.00074 -0.00052 0.00024 -0.00001 0.00027 0.00002 0.00101 -0.00068 0.00069 -0.00097 -0.00007 -0.00023 0.00007 0.00004 0.00004 0.00011 -0.00002 -0.00003 -0.00014 0.00009 0.00006 -0.00005 0.00008 -0.00007 -0.00011 0.00007 0.00002 0.00007 0.00005 -0.00005 0.00006 -0.00005 0.00009 -0.00001 -0.00004 -0.00026 0.00001 -0.00001 0.00015 0.00007 0.00008 0.00014 -0.00003 0.00008 -0.00017 -0.00003 -0.00001 0.00022 -0.00018 -0.00003 -0.00003 -0.00005 0.00006 0.00016 -0.00013 -0.00003 0.00005 -0.00003 -0.00001 0.00000 0.00011 -0.00011 0.00001 -0.00001 0.00001 0.00004 -0.00005 0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00005 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00005 0.00000 0.00000 0.00000 -0.00046 -0.00028 -0.00092 -0.00039 -0.00022 -0.00086 -0.00024 -0.00007 -0.00071 -0.00689 -0.00745 -0.00681 -0.00640 -0.00696 -0.00631 -0.00681 -0.00737 -0.00673 -0.00004 -0.00004 0.00017 -0.00071 -0.00070 -0.00050 -0.00035 -0.00035 -0.00014 0.00762 0.00784 0.00831 0.00732 0.00754 0.00801 0.00776 0.00798 0.00845 0.01156 0.01298 0.01311 0.01233 0.01375 0.01388 0.01195 0.01336 0.01349 0.00001 0.00006 0.00003 -0.00019 -0.00014 -0.00017 -0.00026 -0.00021 -0.00024 -0.01175 -0.01337 -0.01311 -0.01230 -0.01392 -0.01366 -0.01279 -0.01442 -0.01415 -0.00035 -0.00029 -0.00036 -0.00038 -0.00033 -0.00039 -0.00032 -0.00027 -0.00033 -0.00099 -0.00087 -0.00091 -0.00115 -0.00103 -0.00107 -0.00105 -0.00093 -0.00097 0.00021 0.00034 0.00030 0.00002 0.00015 0.00011 0.00013 0.00026 0.00022 -0.00015 -0.00013 -0.00004 0.00002 0.00004 0.00013 -0.00010 -0.00008 0.00001 0.00091 0.00077 0.00079 0.00080 0.00066 0.00068 0.00080 0.00066 0.00068 0.00053 0.00052 0.00047 0.00059 0.00058 0.00053 0.00038 0.00037 0.00032 0.00023 0.00028 0.00029 0.00034 0.00041 0.00047 -0.00220 -0.00195 -0.00210 -0.00185 -0.00213 -0.00187 0.00006 0.00000 0.00001 -0.00005 -0.00003 -0.00007 0.00003 -0.00002 0.00024 0.00025 0.00000 0.00001 -0.00026 -0.00019 -0.00001 0.00005 -0.00003 -0.00004 0.00003 0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00005 0.00000 0.00000 0.00004 0.00001 0.00005 -0.00005 -0.00002 0.00001 0.00003 0.00002 0.00004 -0.00002 -0.00006 0.00000 -0.00003 0.00003 0.00000 -0.00002 -0.00004 0.00001 0.00004 -0.00003 0.00001 2.93179 2.94054 2.91671 2.10203 2.93099 2.08929 2.09677 2.95503 2.09574 2.08792 2.92428 2.09914 2.09782 2.96110 2.08786 2.09121 2.08868 2.08850 2.92775 2.09784 2.09431 2.94166 2.09545 2.09750 2.93741 2.93915 2.10244 2.94010 2.09623 2.09541 2.94220 2.09575 2.09374 2.87578 2.09045 2.09470 2.87544 2.09159 2.09068 2.68217 2.68199 2.68161 2.68264 2.67062 2.07418 2.67119 2.07404 2.67089 2.07410 2.67024 2.07483 2.67287 2.07158 2.67256 2.07157 2.67277 2.07152 2.67308 2.07158 2.07091 2.07097 1.78853 1.99191 1.88844 1.99908 1.89440 1.89574 1.81722 1.97084 1.90318 1.97105 1.92495 1.87612 1.84746 1.89727 1.96630 1.92520 1.95906 1.86847 1.98578 1.90999 1.89103 1.89726 1.91892 1.85651 1.83501 1.96293 1.91441 1.96187 1.92189 1.86820 1.85029 1.94206 1.93390 1.93292 1.94333 1.86279 1.98874 1.89515 1.91065 1.89232 1.92176 1.84979 2.01895 1.88367 1.90538 1.89801 1.90019 1.85031 1.94692 1.97461 1.87943 1.94014 1.86204 1.85353 1.99220 1.90167 1.92333 1.88922 1.89605 1.85625 2.01332 1.89779 1.91483 1.89177 1.88991 1.84917 1.95884 1.90825 1.89304 1.91455 1.92016 1.86657 1.95089 1.90436 1.90771 1.91409 1.91644 1.86846 2.10851 2.10998 2.06414 2.11122 2.10720 2.06423 2.11209 2.08182 2.08926 2.11152 2.08177 2.08988 2.11165 2.08179 2.08973 2.11208 2.08171 2.08937 2.09653 2.09279 2.09385 2.09696 2.09249 2.09372 2.09692 2.09259 2.09367 2.09647 2.09289 2.09381 2.08505 2.09906 2.09907 2.08511 2.09904 2.09903 -0.71449 -2.85881 1.34008 -2.88594 1.25294 -0.83136 1.28486 -0.85945 -2.94375 0.58410 -1.48394 2.73130 2.75079 0.68275 -1.38520 -1.41090 2.80424 0.73630 -3.10789 -0.98196 1.03542 1.12121 -3.03605 -1.01867 -0.99956 1.12637 -3.13943 0.57277 2.71305 -1.49323 2.71694 -1.42595 0.65094 -1.46672 0.67356 2.75046 -0.23605 1.86674 -2.34684 1.81335 -2.36705 -0.29744 -2.38783 -0.28504 1.78456 3.02561 0.91483 -1.09719 0.89264 -1.21814 3.05303 -1.13311 3.03931 1.02729 -0.20582 -2.31454 1.89886 -2.34679 1.82768 -0.24210 1.85514 -0.25358 -2.32336 1.05927 -1.07054 -3.07419 -3.11157 1.04181 -0.96184 -1.09511 3.05826 1.05462 -3.14105 0.93925 -1.10354 -1.01890 3.06140 1.01860 0.98968 -1.21321 3.02718 1.16679 -3.00256 -0.97212 -2.89471 -0.78088 1.24956 -0.88125 1.23258 -3.02017 1.05887 -3.09565 -1.08064 -1.14762 0.98104 2.99605 3.11684 -1.03768 0.97733 3.05256 -1.10206 0.92747 0.93185 3.06041 -1.19325 -1.07689 1.05167 3.08121 -3.13045 -1.01041 1.02744 1.02084 3.14088 -1.10445 -0.97771 1.14233 -3.10300 -1.55787 1.54717 2.60035 -0.57779 0.55166 -2.62648 -1.60183 1.50382 2.56694 -0.61059 0.51842 -2.65911 3.10548 -0.04283 -0.00050 3.13437 -3.10475 0.04248 0.00120 -3.13475 3.10600 -0.04169 -0.00052 3.13498 -3.10620 0.04293 0.00040 -3.13365 -0.00102 3.13587 -3.13586 0.00103 -0.00030 3.13646 -3.13578 0.00099 -0.00039 -3.13723 3.13554 -0.00130 0.00054 -3.13593 3.13457 -0.00191 0.00183 3.13878 -3.13505 0.00189 0.00125 3.13772 -3.13551 0.00096 -0.00114 -3.13808 3.13570 -0.00125 -0.00137 -3.13784 3.13510 -0.00137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.026430 0.004148 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.868778e-07 Optimization completed on the basis of negligible forces. -- 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 R58 R59 R60 R61 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 2 3 4 26 5 27 28 6 29 30 7 31 32 6 33 34 35 36 8 37 38 9 39 40 10 11 41 12 42 43 13 44 45 14 46 47 15 48 49 16 18 17 19 20 50 21 51 22 52 23 53 24 54 25 55 24 56 25 57 58 59 1.5514 1.5558 1.5434 1.1124 1.5512 1.1056 1.1096 1.5634 1.1091 1.1049 1.5474 1.1108 1.1101 1.5672 1.1048 1.1066 1.1053 1.1052 1.5493 1.1101 1.1083 1.5566 1.1089 1.11 1.5544 1.5554 1.1126 1.5559 1.1093 1.1088 1.557 1.109 1.108 1.5218 1.1062 1.1085 1.5216 1.1068 1.1063 1.4194 1.4192 1.4191 1.4196 1.4132 1.0976 1.4135 1.0975 1.4134 1.0976 1.413 1.0979 1.4144 1.0962 1.4143 1.0962 1.4143 1.0962 1.4145 1.0962 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A113 A114 2 2 2 3 3 4 1 1 1 5 5 27 1 1 1 6 6 29 1 1 1 7 7 31 2 2 2 6 6 33 3 3 3 5 5 35 4 4 4 8 8 37 7 7 7 9 9 39 8 8 8 10 10 11 9 9 9 12 12 42 9 9 9 13 13 44 10 10 10 14 14 46 11 11 11 15 15 48 12 12 16 13 13 17 14 14 20 15 15 21 14 14 22 15 15 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 3 4 26 4 26 26 5 27 28 27 28 28 6 29 30 29 30 30 7 31 32 31 32 32 6 33 34 33 34 34 5 35 36 35 36 36 8 37 38 37 38 38 9 39 40 39 40 40 10 11 41 11 41 41 12 42 43 42 43 43 13 44 45 44 45 45 14 46 47 46 47 47 15 48 49 48 49 49 16 18 18 17 19 19 20 50 50 21 51 51 22 52 52 23 53 53 24 54 54 25 55 55 24 56 56 25 57 57 22 58 58 23 59 59 102.4382 114.112 108.2203 114.5705 108.5381 108.6212 104.167 112.9161 109.0249 112.9169 110.3003 107.4775 105.8028 108.6908 112.7041 110.3074 112.2471 107.0716 113.7815 109.4195 108.3562 108.7106 109.9482 106.363 105.1822 112.4248 109.7174 112.3935 110.1166 107.0244 106.0125 111.214 110.8433 110.709 111.4004 106.7339 113.9594 108.58 109.4699 108.4198 110.102 105.9866 115.679 107.9345 109.1652 108.7447 108.8755 106.0105 111.5546 113.1435 107.6796 111.1602 106.6832 106.1969 114.1476 108.9542 110.2015 108.2388 108.6364 106.3575 115.3699 108.7351 109.7123 108.3821 108.2796 105.945 112.2251 109.3364 108.4585 109.7056 110.0189 106.9468 111.7648 109.1221 109.3056 109.6712 109.8068 107.0514 120.7993 120.9004 118.2682 120.9607 120.7356 118.2723 121.0138 119.273 119.7121 120.9808 119.2773 119.741 120.9863 119.2804 119.7325 121.0125 119.2732 119.7129 120.1203 119.911 119.9682 120.1472 119.8907 119.9615 120.1452 119.8972 119.9571 120.1193 119.9142 119.9659 119.4662 120.2682 120.2651 119.4678 120.266 120.2656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 26 26 26 2 2 2 4 4 4 26 26 26 2 2 2 3 3 3 26 26 26 1 1 1 27 27 27 28 28 28 1 1 1 29 29 29 30 30 30 1 1 1 31 31 31 32 32 32 2 2 2 33 33 33 34 34 34 4 4 4 37 37 37 38 38 38 7 7 7 39 39 39 40 40 40 8 8 8 11 11 11 41 41 41 8 8 8 10 10 10 41 41 41 9 9 9 42 42 42 43 43 43 9 9 9 44 44 44 45 45 45 10 10 46 46 47 47 11 11 48 48 49 49 12 12 18 18 12 12 16 16 13 13 19 19 13 13 17 17 14 14 50 50 15 15 51 51 14 14 52 52 15 15 53 53 16 16 54 54 17 17 55 55 18 18 56 56 19 19 57 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 5 27 28 5 27 28 5 27 28 6 29 30 6 29 30 6 29 30 7 31 32 7 31 32 7 31 32 6 33 34 6 33 34 6 33 34 5 35 36 5 35 36 5 35 36 8 37 38 8 37 38 8 37 38 3 35 36 3 35 36 3 35 36 9 39 40 9 39 40 9 39 40 10 11 41 10 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-69.4584 173.5003 66.8403 -172.0537 -55.7158 -165.856 -44.7499 71.5879 -50.4992 70.6069 -173.0552 60.6774 -177.3599 -61.9136 -65.7552 56.2075 171.6538 178.5872 -59.4501 55.9961 174.847 -63.1875 53.0947 53.3451 175.3105 -68.4073 -61.7466 60.2188 176.501 -179.3922 -57.9218 58.8412 58.4559 179.9262 -63.3108 -56.0408 65.4296 -177.8074 -89.2726 88.6303 148.9726 -33.1245 31.5842 -150.5129 -91.6523 86.274 147.1952 -34.8785 29.8252 -152.2485 177.9277 -2.454 -0.0292 179.5891 -177.8874 2.438 0.0674 -179.6072 177.9465 -2.4029 -0.0297 179.6209 -177.9573 2.4709 0.0237 -179.5482 -0.0567 179.6743 -179.6733 0.0577 -0.0185 179.7063 -179.6674 0.0573 -0.0198 -179.7502 179.6533 -0.077 0.0305 -179.6781 179.6005 -0.1081 0.1045 179.8369 -179.6263 0.1061 0.0728 179.7813 -179.6518 0.0567 -0.0668 -179.7992 179.6634 -0.069 -0.0787 -179.7872 179.6298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2674999999998 AuxInfo=1/0/N:24,25,20,22,21,23,5,6,7,16,18,17,19,2,3,4,8,12,13,10,11,1,14,15,9/E:(1,2)(3,4,5,6)(7,8)(10,11,12,13)(14,15)(18,19)(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,23.3,24.3/rA:59CCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s4;s7;s8;s9;s9;s10;s11;s12;s13;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1557680 0.1154972 0.0706990 -9.89635 -9.89562 -9.89474 -9.89441 -9.89439 -9.89354 -9.89333 -9.89271 -9.89092 -9.88915 -9.88732 -9.88610 -9.88579 -9.88213 -9.88200 -9.88073 -9.87834 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0.22534 0.22757 0.23010 0.23754 0.24160 0.24733 0.25253 0.25558 0.26285 0.26555 0.27134 0.27267 0.28177 0.28452 0.28595 0.28757 0.29029 0.29294 0.29499 0.29558 0.30173 0.30649 0.30843 0.31210 0.32241 0.32754 0.32968 0.33331 0.33734 0.33883 0.34501 0.34830 0.35548 0.35855 0.35933 0.36371 0.36737 0.37097 0.37443 0.37966 0.38158 0.38529 0.38875 0.39095 0.39147 0.40667 0.40874 0.41069 0.41328 0.41517 0.41596 0.42134 0.43240 0.43657 0.44226 0.44610 0.44876 0.45218 0.45983 0.46270 0.47243 0.47432 0.47876 0.48193 0.48850 0.49068 0.50188 0.50780 0.51387 0.51635 0.52225 0.52450 0.53535 0.54682 0.56407 0.56887 0.58511 0.59100 0.60301 0.61810 0.62068 0.62507 0.65001 0.65256 0.65472 0.65721 0.65876 0.67077 0.67501 0.68467 0.69150 0.70404 0.74604 0.76616 0.76765 0.77409 0.77799 0.80536 0.82448 0.83649 0.89813 0.90737 0.91403 0.92504 0.92705 0.93097 0.93587 0.94141 0.94958 0.95943 0.96894 0.97780 0.98878 0.99599 1.00897 1.01385 1.02245 1.03608 1.04761 1.05113 1.06082 1.07376 1.08964 1.09490 1.09848 1.11225 1.11523 1.12355 1.13681 1.14394 1.14770 1.16142 1.16597 1.17061 1.18223 1.20751 1.22901 1.23736 1.23788 1.24516 1.27110 1.28718 1.30240 1.31438 1.33148 1.33991 1.35527 1.38714 1.41996 1.44521 1.45614 1.47312 1.49792 1.51875 1.52928 1.55649 22.32386 22.35834 22.47407 22.51064 22.54718 22.55787 22.56446 22.56571 22.59199 22.62230 22.63708 22.63857 22.65981 22.68018 22.68858 22.69379 22.69616 22.70482 22.70892 22.71323 22.72051 22.72506 22.73388 22.80295 22.80483 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 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0.00678 0.04325 0.01981 -0.00899 -0.01302 0.01120 0.00417 -0.00095 -0.00018 -0.00011 -0.00131 -0.00268 0.00007 0.00007 0.00054 0.00072 -0.02237 -0.00712 0.01473 -0.01575 0.00339 0.02727 0.00647 0.00199 -0.03689 0.00102 0.00064 0.00423 0.00223 -0.00468 -0.00965 -0.02107 0.00616 0.00135 -0.04185 0.00918 0.00350 0.01194 -0.00082 0.00585 -0.01853 0.00223 0.01263 -0.00911 -0.00497 0.00310 -0.01414 -0.00638 -0.01038 -0.00347 -0.02178 0.02282 -0.01378 0.00580 -0.00502 0.01579 0.05622 0.02907 0.00260 0.00642 -0.06341 0.05421 -0.04907 -0.12012 -0.03780 0.00037 0.00995 -0.02838 0.03352 -0.01563 0.00222 -0.03070 0.00206 -0.02668 -0.02396 -0.01576 -0.00211 -0.03335 -0.00121 0.03053 0.02712 -0.02387 -0.00160 0.02579 0.01096 -0.01483 0.05024 0.02037 0.00086 0.00218 0.00609 -0.01221 -0.00228 0.03108 0.05835 -0.01310 -0.04315 0.03528 0.09447 0.02723 0.00928 -0.01253 -0.01600 -0.01658 -0.06304 -0.00743 -0.02665 -0.01267 0.00473 0.01137 0.00627 -0.01016 -0.02427 0.00217 0.01657 -0.00427 -0.02196 -0.01999 0.00461 0.00514 -0.01603 -0.01669 0.03159 -0.00252 -0.00420 0.00529 0.00187 -0.00463 -0.02802 0.03350 0.01291 0.04233 -0.04159 0.04664 -0.03932 0.00621 -0.08811 -0.00998 -0.09801 -0.03297 0.08495 0.01052 0.06139 -0.02651 0.00465 -0.04237 -0.02439 0.00883 -0.01726 -0.03176 0.04552 -0.01712 0.00004 -0.06222 0.00833 -0.00763 0.08610 -0.00114 0.05008 -0.09010 0.13997 -0.01007 -0.01104 -0.00480 0.12065 -0.04714 0.04918 -0.05494 -0.01175 0.02653 -0.03252 0.02834 -0.04869 -0.03904 0.01084 -0.01366 -0.02086 -0.06099 -0.09609 -0.09616 0.45638 -0.19564 -0.33953 -0.04441 0.25079 0.22211 0.03559 0.51135 0.04411 0.06311 0.04332 0.13092 0.35113 0.29135 0.32945 -0.43880 -0.70529 0.21983 0.03397 -0.02408 -0.15288 -0.03337 -0.02468 -0.08673 -0.13985 0.17367 0.20573 0.13460 0.30123 0.29838 0.51859 0.00772 -0.09538 0.01507 0.01494 -0.00210 -0.00592 -0.00819 0.00694 0.00017 0.00097 -0.00349 0.00137 -0.00418 -0.00375 0.00394 0.00051 -0.00008 -0.00010 0.00012 -0.00001 0.00260 -0.00043 0.00043 0.00320 -0.00226 0.00242 0.01137 -0.00002 -0.00070 -0.00004 0.00000 0.00250 0.00203 -0.00001 0.00166 -0.00001 -0.00002 -0.00028 -0.00031 -0.00015 0.00001 0.00098 -0.00003 -0.00006 -0.00032 -0.00013 0.00012 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00258 -0.00650 0.00098 0.00155 -0.00098 -0.00128 0.00149 0.00002 0.00000 0.00334 0.00483 -0.00044 -0.00631 -0.00304 -0.00322 -0.00049 0.00004 0.00240 -0.00871 0.00093 0.00239 -0.00351 0.01175 0.03909 0.05974 0.01193 0.02237 -0.01010 0.02858 -0.02712 -0.02933 -0.00280 0.04047 0.00587 -0.00733 -0.00997 0.00893 0.02441 -0.00108 -0.07787 0.08208 0.07975 -0.01839 -0.03070 0.04907 0.06467 -0.00057 -0.01211 0.01175 -0.00791 0.10676 0.02464 -0.04386 0.03816 0.00969 0.00518 0.04251 0.01860 -0.00863 -0.01139 0.00896 0.00322 -0.00057 -0.00022 0.00014 -0.00407 -0.00477 0.00088 -0.00034 0.00136 0.00041 -0.12702 -0.03725 0.14155 -0.09370 0.11345 0.30298 0.17478 0.03249 -0.50391 -0.03646 -0.08263 0.10345 -0.02256 0.03559 0.09349 -0.35898 0.19892 0.01044 -0.60277 -0.02313 0.03882 0.12132 0.12949 0.19038 -0.23428 -0.07289 0.03524 -0.10277 -0.18444 0.01386 0.18198 -0.13065 -0.09256 0.20371 -0.17189 0.17462 -0.10910 0.02799 0.06919 0.09944 0.47933 0.27462 -0.07329 0.06425 -0.56157 0.40384 -0.16439 -0.77431 -0.33946 0.08035 0.23275 -0.30052 0.12882 -0.19933 0.03205 -0.16537 0.09058 0.13072 -0.12120 -0.02745 -0.23054 0.53898 0.25813 0.11968 -0.07208 -0.21855 -0.04380 -0.04916 0.07355 -0.09411 0.27434 -0.15386 0.45459 -0.33135 0.75064 -0.15161 -0.08044 -0.16848 0.81008 0.15622 -0.85071 0.87111 2.54157 0.26186 0.19078 -0.00122 -0.03912 -0.22061 -0.55502 -0.04585 -0.34141 -0.22158 -0.06916 -0.00663 0.09113 -0.30121 -0.07383 -0.13740 0.20240 -0.05043 0.02826 0.04041 0.03788 0.00514 0.06630 0.03360 0.26070 0.21211 0.02775 0.12199 0.02895 -0.03543 -0.07451 -0.03542 0.07387 0.05892 0.02282 0.42029 -0.21306 0.07714 -2.49786 -0.33374 -2.94239 0.39337 0.47203 0.16130 -0.51579 -0.61374 -0.31125 -0.48826 -0.13295 -0.05645 -0.10423 -0.24701 0.27418 -0.02221 -0.03189 -0.42886 0.03209 -0.02665 0.31620 -0.14271 0.07388 0.25135 -0.74060 0.21686 0.14030 -0.28852 -0.05102 0.04360 0.05391 -0.11783 -0.55138 0.29580 -0.16417 0.10887 0.57614 0.19559 0.16061 0.12463 0.19875 0.27567 0.48441 0.24515 -1.25525 0.57042 0.85532 0.14502 -0.44284 -0.49439 -0.04088 -1.10492 -0.04236 -0.09557 -0.05319 -0.48128 -1.10349 -1.03301 -1.16519 1.61022 2.59286 -0.83483 -0.10123 -0.00808 0.62477 0.13937 0.14548 0.40121 0.35784 -0.39029 -0.57572 -0.36772 -0.94929 -0.90675 -1.70608 -0.00488 0.38790 -0.06504 -0.07874 0.02227 0.06269 0.08098 -0.06403 -0.00157 -0.00884 0.02599 -0.00804 0.01976 0.01877 -0.01304 -0.00133 0.00827 0.00303 -0.00340 -0.00107 -0.04536 0.00844 -0.00939 -0.04747 0.03139 -0.00564 -0.02840 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 0.4173 -0.4768 -0.0326 0.6344 -150.3986 -157.6388 -147.9088 -1.6955 -3.2789 4.4739 1.5835 -5.6568 4.0733 -1.6955 -3.2789 4.4739 -82.5349 66.0566 8.9760 19.1560 35.6692 -16.6272 -36.6698 -1.9541 22.2178 -12.1667 -10951.2037 -8268.8827 -856.1072 68.3448 32.9067 103.4158 410.7214 100.0778 178.5409 -3383.6888 -1935.9670 -1569.3047 72.4067 22.0420 5.1723 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2674999999998 AuxInfo=1/0/N:24,25,20,22,21,23,5,6,7,16,18,17,19,2,3,4,8,12,13,10,11,1,14,15,9/E:(1,2)(3,4,5,6)(7,8)(10,11,12,13)(14,15)(18,19)(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,23.3,24.3/rA:59CCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s4;s7;s8;s9;s9;s10;s11;s12;s13;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1882285 0.0993533 0.0687707 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= 290 290 290 291 294 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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= 23871 NPrTT= 118968 LenC2= 19087 LenP2D= 56659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 1.12D-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= 291 292 292 294 294 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -971.144690161308 -971.326785975406 -0.182095814098 -971.682482042425 -0.355696067019 -971.683658231207 -0.001176188783 -971.687280347384 -0.003622116177 -971.687594449722 -0.000314102337 -971.687621976988 -0.000027527266 -971.687318793599 0.000303183388 -971.687330593062 -0.000011799462 -971.687330172397 0.000000420665 -971.687330755893 -0.000000583496 -971.687330758309 -0.000000002416 -971.687330758889 -0.000000000580 -971.687330758900 -0.000000000011 -971.687330759 14 9.671573953714e+02 -6.286062400821e+03 2.330891420975e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325856 IEndB= 325856 NGot= 402653184 MDV= 402445411 LenX= 402445411 LenY= 402343846 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. 1.64172894e-01 -1.87568398e-01 -1.28358169e-02 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003569600 -0.003435898 0.000331840 -0.001187154 -0.001867191 -0.000817962 -0.000858437 0.004990680 -0.002221691 0.001580170 -0.000604824 -0.004851344 0.004799428 -0.010952656 0.002203627 0.010211526 0.004715488 0.004185934 -0.000531929 0.000808876 -0.004068646 -0.001167201 0.001707201 -0.004066395 -0.000725731 -0.000546808 0.004745857 0.004137542 0.001799612 0.002738617 0.005361370 -0.006058853 0.004337816 0.002223291 -0.006255096 -0.000373712 -0.006197263 -0.000899891 -0.006661178 0.009428054 -0.007491954 0.000614332 -0.008648518 -0.005906194 -0.006096900 0.001061262 0.000938401 0.002924432 -0.002528483 -0.000131910 0.002256620 0.000797321 0.000291829 -0.003125428 0.002175641 -0.002080068 -0.001470725 -0.005283070 0.002492895 0.009461312 -0.003599077 0.007377085 0.007403129 -0.005434481 0.000235994 -0.009649284 0.009985269 0.000806622 -0.004402253 -0.009793796 0.001066482 0.000109830 0.005227770 0.008124046 0.001702394 -0.001430343 0.000196764 0.002420387 -0.001491916 -0.002684693 -0.001969852 -0.002693836 0.002424766 0.001868876 -0.003477097 -0.000105220 0.001671554 0.001087102 0.002989796 -0.000932695 -0.001536192 -0.000547508 -0.002551026 0.002953331 -0.000913223 0.001823422 0.000560610 -0.001987617 0.001594031 0.001112952 -0.000744272 -0.001204369 0.001710312 0.000060633 -0.000734246 0.001093217 0.001071482 0.001735776 0.001033079 -0.002085274 -0.000711612 0.000100357 -0.000847764 0.000126612 0.001804018 -0.001345852 -0.000358620 -0.001313339 0.000299105 0.000365129 -0.003558809 0.003534227 -0.003825315 -0.000650118 -0.000378888 0.001675002 -0.000358938 -0.001122173 -0.001597215 -0.000942312 0.000787031 0.000426483 -0.000697893 0.002518975 -0.000207601 -0.001749870 0.002339090 -0.000051343 0.000305350 0.002934456 0.001004612 0.002157651 0.001668082 0.002508681 0.001158629 0.000109738 0.002343257 0.003801898 -0.000525906 0.005002957 -0.005841465 -0.001191659 0.001865304 0.003625216 -0.001675380 -0.004911637 0.001273042 -0.004569109 -0.004260065 -0.002819004 0.000679387 0.004419446 -0.001650570 0.003961089 0.003116674 -0.002984092 -0.000338596 -0.004369790 0.004698275 0.000962129 -0.002385918 -0.005852861 0.000437649 0.000046496 0.003109709 0.004964868 0.000846385 0.010952656 0.003567818 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -971.697916178580 -971.697965440264 -0.000049261683 -971.698408702445 -0.000443262181 -971.698418825932 -0.000010123487 -971.698418079580 0.000000746351 -971.698419067078 -0.000000987498 -971.698419098998 -0.000000031921 -971.698419099228 -0.000000000230 -971.698419099329 -0.000000000101 -971.698419099367 -0.000000000038 -971.698419099 10 9.661850065340e+02 -6.255061688653e+03 2.315947547709e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325856 IEndB= 325856 NGot= 402653184 MDV= 402445411 LenX= 402445411 LenY= 402343846 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.909762 -9.908498 -9.902230 -9.902199 -9.901136 -9.900991 -9.900899 -9.899735 -9.899354 -9.899332 -9.898238 -9.897965 -9.896374 -9.894804 -9.892821 -9.890313 -9.889188 -9.888404 -9.886203 -9.886083 -9.884147 -9.883182 -9.883057 -9.881385 -9.881319 -0.773227 -0.771710 -0.752497 -0.740287 -0.706079 -0.701007 -0.678312 -0.668574 -0.667402 -0.643470 -0.641538 -0.628211 -0.604559 -0.578126 -0.559524 -0.540703 -0.539487 -0.531938 -0.516822 -0.514920 -0.497417 -0.490370 -0.474773 -0.454449 -0.452196 -0.427509 -0.420734 -0.414474 -0.410187 -0.407232 -0.401132 -0.397625 -0.386274 -0.379711 -0.377349 -0.368223 -0.367257 -0.362181 -0.357063 -0.353480 -0.352062 -0.345924 -0.336918 -0.335113 -0.325032 -0.316409 -0.310477 -0.303873 -0.300722 -0.299510 -0.296330 -0.294238 -0.289682 -0.285937 -0.285327 -0.284385 -0.273102 -0.272148 -0.267465 -0.263278 -0.259632 -0.257873 -0.255805 -0.220946 -0.219790 -0.212181 -0.209454 -0.033356 -0.032337 -0.031364 -0.029840 0.065158 0.076639 0.079951 0.088709 0.092328 0.094542 0.097941 0.100156 0.105531 0.106572 0.108853 0.110936 0.117682 0.124131 0.127985 0.132424 0.135061 0.135689 0.138614 0.141586 0.141966 0.144432 0.150903 0.155696 0.156481 0.159665 0.160261 0.166029 0.167437 0.170318 0.173130 0.175695 0.178590 0.185436 0.188346 0.193971 0.197642 0.200926 0.204569 0.212201 0.215107 0.218729 0.219760 0.223273 0.228735 0.233855 0.241859 0.243267 0.248257 0.250831 0.258479 0.265289 0.268678 0.271645 0.274029 0.277335 0.281070 0.284945 0.287655 0.290090 0.292878 0.295065 0.301324 0.302938 0.316818 0.318323 0.323600 0.327390 0.330489 0.331486 0.337074 0.343397 0.346605 0.352198 0.358383 0.359579 0.363364 0.363782 0.368333 0.369692 0.370717 0.375723 0.377344 0.381648 0.386871 0.391401 0.398319 0.403009 0.404085 0.408342 0.410974 0.414105 0.414836 0.422570 0.429588 0.436039 0.440208 0.441787 0.445476 0.447351 0.451838 0.461290 0.464363 0.471503 0.478288 0.480814 0.485401 0.493466 0.497536 0.500060 0.511167 0.517472 0.525074 0.531110 0.546437 0.556898 0.571946 0.576465 0.594017 0.605363 0.615790 0.619060 0.623886 0.633336 0.636840 0.652235 0.652995 0.669265 0.670731 0.683219 0.695239 0.698810 0.702782 0.732625 0.756959 0.758007 0.761393 0.766244 0.804883 0.822682 0.828181 0.890806 0.903542 0.915624 0.919939 0.920001 0.923073 0.930347 0.931368 0.942638 0.957917 0.961495 0.978071 0.985869 1.002198 1.012331 1.014423 1.015919 1.038290 1.044612 1.050511 1.053471 1.065834 1.081569 1.089471 1.092683 1.108197 1.119397 1.130108 1.133084 1.147120 1.151177 1.158509 1.161594 1.176705 1.181901 1.190546 1.225830 1.227219 1.237201 1.245007 1.262928 1.281413 1.289567 1.298221 1.313539 1.339379 1.345774 1.358692 1.374047 1.419360 1.438854 1.459209 1.500711 1.511016 1.526887 1.570987 22.322643 22.350690 22.473219 22.515482 22.541683 22.557947 22.558377 22.560530 22.594506 22.619984 22.628216 22.633508 22.652279 22.675566 22.678559 22.682178 22.686828 22.695232 22.696917 22.700733 22.707253 22.716768 22.720165 22.782537 22.785650 15.955551 15.955503 15.956263 15.955685 15.956027 15.955920 15.956361 15.956361 15.954247 15.955719 15.954850 15.955026 15.958844 15.956558 15.956513 15.958688 15.957346 15.957451 15.958159 15.957182 15.957563 15.959211 15.958223 15.957825 15.957703 1.464188 1.471960 1.294058 1.323702 1.447149 1.407889 1.494919 1.602275 1.602159 1.535577 1.461635 1.392895 1.512918 1.410488 1.434957 1.428327 1.429756 1.352035 1.398309 1.369404 1.295330 1.214774 1.246391 0.991264 1.009029 0.924098 0.974818 1.050766 1.128896 1.183847 1.281212 1.158459 1.157258 1.168251 1.068793 1.188395 1.182780 1.153669 1.055461 1.117670 1.180309 1.152020 1.114629 1.158848 1.159837 1.110684 1.105500 1.137237 1.157232 1.190089 1.354029 1.302578 1.315408 1.258115 1.294572 1.311742 1.233649 1.263761 1.163235 1.207993 1.322816 1.231985 1.362283 1.132020 1.131890 1.210555 1.224952 1.365053 1.368774 1.425226 1.427363 1.033045 0.987660 1.114168 1.043633 1.117947 1.401196 1.267688 1.313295 1.154702 1.079060 1.181745 1.067039 1.090827 1.056925 1.024807 1.099999 1.150058 1.150966 1.135445 1.156972 1.121919 1.194401 1.106257 1.184479 1.223117 1.259427 1.154264 1.269841 1.241886 1.260346 1.192317 1.204541 1.222558 1.260775 1.232201 1.220395 1.243634 1.319198 1.252368 1.339782 1.278142 1.385633 1.163996 1.040728 1.207414 1.356827 1.233280 1.335600 1.246845 1.359044 1.279506 1.460555 1.207725 1.331809 1.307655 1.254833 1.405229 1.228973 1.343725 1.311015 1.382917 1.380656 1.532048 1.426304 1.432724 1.486451 1.436458 1.484793 1.567947 1.485758 1.675162 1.441417 1.756618 1.698314 1.628093 1.709936 1.713037 1.584008 1.694898 1.739936 1.701540 1.652028 1.592926 1.462358 1.499304 1.502121 1.582603 1.776678 1.887360 1.866689 1.824792 1.821956 1.751305 1.874656 2.109775 2.162942 2.034778 2.119210 1.981524 2.110427 2.523007 2.041532 2.060827 2.429048 2.151229 2.441359 1.833781 2.068469 1.920490 1.931976 2.125809 2.022691 2.047571 1.808595 2.240655 2.220697 2.189997 2.157893 2.087060 2.047936 1.990008 2.316383 2.042907 3.189448 2.704829 1.995422 1.987457 1.923595 1.815038 1.939940 2.036867 2.033061 1.856932 2.291880 2.255898 2.240745 2.319226 2.293129 2.108993 2.465936 2.472639 2.998982 2.957649 2.948115 2.938124 2.964170 2.964718 2.961582 2.977030 3.036417 3.032265 2.973840 3.057581 3.001688 2.933966 3.036097 3.019351 3.017355 3.058664 3.074672 2.872330 2.717619 2.975184 2.733350 2.754977 2.779974 2.683925 2.677281 2.598937 2.655778 2.645709 2.590121 2.568773 2.751508 2.651244 2.715183 2.689480 2.674888 2.776920 2.738242 2.711723 2.760895 2.774105 2.782127 2.728226 2.726682 2.740010 2.775230 2.762304 2.885476 2.846579 2.824131 2.877027 2.917659 2.876834 2.953950 2.960176 57.408894 57.406776 57.420039 57.418125 57.411322 57.408614 57.408245 57.408437 57.415269 57.409496 57.408159 57.405687 57.399693 57.392387 57.394349 57.395747 57.398217 57.381638 57.374204 57.379082 57.380693 57.371775 57.394642 57.381685 57.381727 9.661850065340D+02 PT15907.100S 2018-03-25T21:01:36.000+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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.17435 0.81409 0.72602 0.55077 0.86502 0.84919 0.89662 0.02436 -0.02112 0.10354 1.17430 0.81417 0.72490 0.63031 0.87829 0.88554 0.89877 0.12064 0.16282 0.21282 1.17430 0.81420 0.72556 0.62636 0.87628 0.89488 0.89263 0.12695 0.16414 0.20065 1.17430 0.81415 0.72583 0.62440 0.87741 0.88096 0.90291 0.11703 0.13444 0.21279 1.17430 0.81424 0.72608 0.59988 0.87071 0.87728 0.91352 0.12152 0.12167 0.21904 1.17430 0.81422 0.72539 0.60878 0.89778 0.84821 0.91562 0.17052 0.07720 0.21900 1.17427 0.81415 0.72102 0.63625 0.87743 0.88683 0.90257 0.10173 0.12744 0.17309 1.17427 0.81413 0.72029 0.65854 0.87627 0.91128 0.87879 0.10761 0.17916 0.13960 1.17432 0.81405 0.72079 0.57853 0.86306 0.87576 0.87818 -0.02721 0.00955 0.05157 1.17430 0.81413 0.72376 0.65628 0.87161 0.86943 0.91975 0.08647 0.11232 0.24431 1.17431 0.81410 0.72303 0.65513 0.91000 0.85852 0.88822 0.22665 0.06335 0.18535 1.17423 0.81409 0.71931 0.70278 0.87430 0.88414 0.92860 0.09384 0.14120 0.26505 1.17422 0.81411 0.71913 0.70640 0.91036 0.87669 0.90377 0.20655 0.09686 0.18502 1.17439 0.81390 0.75842 0.37554 0.91252 0.75725 0.92129 -0.16861 0.18164 -0.24941 1.17439 0.81388 0.75774 0.38230 0.88506 0.88376 0.82182 -0.14792 -0.10821 0.00860 1.17436 0.81402 0.75208 0.53458 0.92733 0.77392 0.93048 0.09318 0.25057 0.17703 1.17436 0.81401 0.75176 0.53694 0.90597 0.89176 0.83393 0.23187 0.08374 0.20707 1.17436 0.81401 0.75182 0.53554 0.92661 0.77449 0.93066 0.08670 0.25298 0.18165 1.17436 0.81401 0.75173 0.53544 0.89215 0.90159 0.83829 0.10235 0.17925 0.23580 1.17439 0.81412 0.75572 0.50791 0.92617 0.75940 0.93517 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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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.17437 0.81409 0.72462 0.55897 0.86123 0.85586 0.88641 -0.00908 0.02230 0.08794 1.17433 0.81419 0.72410 0.63773 0.85950 0.90185 0.88727 0.10170 0.22575 0.15855 1.17433 0.81422 0.72384 0.64053 0.85020 0.88555 0.91220 0.08546 0.15537 0.25445 1.17431 0.81417 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0.51763 0.27945 0.51404 0.27223 0.51480 0.27246 0.51409 0.27347 0.51580 0.26459 0.51486 0.26671 0.51279 0.28823 0.51459 0.26911 0.51485 0.26276 0.51644 0.25262 0.51636 0.25106 0.51648 0.25221 0.51618 0.25711 0.51641 0.26144 0.51643 0.26157 0.51643 0.26136 0.51646 0.26172 0.51611 0.25761 0.51614 0.25800 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 55 56 57 58 59 C C C 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 H H H H H H H H 0.023301 -0.484964 -0.496137 -0.451276 -0.437926 -0.422075 -0.396832 -0.471737 0.054057 -0.456957 -0.475773 -0.587013 -0.599823 0.507267 0.516343 -0.415542 -0.421353 -0.418864 -0.408614 -0.229845 -0.228484 -0.229418 -0.230532 -0.244986 -0.245417 0.200328 0.223722 0.189747 0.200908 0.219514 0.198324 0.199923 0.204449 0.213056 0.211528 0.207803 0.191619 0.211383 0.200247 0.200639 0.202921 0.213733 0.212738 0.212445 0.219613 0.218425 0.198980 0.216306 0.222389 0.230942 0.232587 0.231304 0.226713 0.222146 0.222001 0.222212 0.221812 0.226284 0.225858 0.00000 1.35571357e-01 -2.33173400e-01 -1.08032856e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3446 -0.5927 -0.0275 0.6861 -149.9686 -156.1773 -149.7398 -3.4346 -1.6928 4.1554 1.9933 -4.2154 2.2221 -3.4346 -1.6928 4.1554 -66.9812 65.3014 2.0595 17.0980 54.0170 -7.5376 -41.3551 -3.2265 23.4101 1.8364 -12935.0745 -6770.0739 -775.1068 9.7504 -19.0515 114.0476 249.2866 5.9119 15.4285 -3522.2292 -2237.4674 -1341.7021 22.1301 20.7618 10.2498 0 -971.6984191 5.125E-9 8.679E-6 1.4819776,-3.134048,1.6520704,-2.5535645,-1.2585537,3.0894298 C01 [X(C25H34)] 0.1355714 -0.2331734 -0.0108033 @ -0.000002531 -0.000018280 0.000002108 0.000001144 -0.000002722 -0.000003114 -0.000013630 0.000020277 0.000003518 0.000004444 0.000003232 0.000007789 0.000006822 -0.000003214 0.000007777 0.000010761 -0.000017696 -0.000006851 -0.000004828 -0.000002651 -0.000017325 0.000005870 0.000012000 0.000008837 0.000009920 0.000009056 -0.000003682 -0.000000730 0.000006235 -0.000013572 -0.000001222 0.000000183 -0.000010503 -0.000018928 -0.000000930 -0.000010152 -0.000000653 0.000001838 0.000003136 0.000011729 -0.000005208 0.000032014 0.000003157 -0.000014144 0.000010244 0.000015476 -0.000033122 -0.000022922 0.000007436 0.000005171 0.000005201 -0.000023205 0.000030451 -0.000014263 -0.000001418 0.000007449 0.000004926 -0.000027634 0.000010674 -0.000012145 -0.000003388 -0.000002212 0.000005762 0.000026612 0.000002181 -0.000012887 -0.000000522 -0.000001130 0.000004629 0.000003767 -0.000003824 0.000021081 0.000003566 -0.000003632 0.000006842 0.000003727 0.000008324 0.000002526 -0.000000310 -0.000005934 -0.000003032 0.000001657 -0.000002220 -0.000008578 0.000004743 0.000002628 -0.000006559 -0.000003339 -0.000002619 -0.000006046 0.000002827 0.000001884 -0.000000874 -0.000006965 0.000001954 0.000002105 0.000005059 -0.000004884 -0.000001624 -0.000011656 0.000002979 -0.000008514 0.000004167 0.000002704 0.000008946 -0.000007424 -0.000002887 0.000009761 -0.000002466 0.000003374 -0.000005072 -0.000001202 -0.000007591 0.000008147 -0.000000536 0.000001294 -0.000004848 -0.000002774 0.000005414 -0.000003190 0.000001723 -0.000002699 0.000002064 0.000000727 -0.000001748 -0.000001818 0.000003553 0.000004870 -0.000005203 -0.000003999 0.000000156 0.000003452 -0.000002375 -0.000005707 0.000000085 0.000002980 -0.000014131 0.000008535 -0.000002916 0.000016414 0.000007001 0.000002818 -0.000000061 -0.000000955 -0.000001872 -0.000003815 0.000001978 -0.000001624 -0.000000786 -0.000001465 -0.000002646 -0.000000657 0.000004860 0.000002237 0.000001809 -0.000005108 0.000001974 0.000000466 0.000002122 0.000002518 -0.000001882 -0.000002774 -0.000000083 -0.000000715 0.000006487 -0.000002230 0.000003721 -0.000003927 0.000001931 -0.000000249 0.000006295 -0.000001654 0.000000680 -0.000008796 0.000001418 -0.000000067 0.000007571 300.2674999999998 AuxInfo=1/0/N:24,25,20,22,21,23,5,6,7,16,18,17,19,2,3,4,8,12,13,10,11,1,14,15,9/E:(1,2)(3,4,5,6)(7,8)(10,11,12,13)(14,15)(18,19)(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,23.3,24.3/rA:59CCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s4;s7;s8;s9;s9;s10;s11;s12;s13;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000278083 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C25H34)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2674999999998 0 1 AuxInfo=1/0/N:24,25,20,22,21,23,5,6,7,16,18,17,19,2,3,4,8,12,13,10,11,1,14,15,9/E:(1,2)(3,4,5,6)(7,8)(10,11,12,13)(14,15)(18,19)(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,23.3,24.3/rA:59CCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s4;s7;s8;s9;s9;s10;s11;s12;s13;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2163.inp" -scrdir="/scratch/" chk=000278083-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 000278083 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 12 12 12 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 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000168 0.000034 0.094371 0.022555 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.311271e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2001.2306412652 318 736 318 92 92 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 59 59 59 1.00e+00 60 F C25H34 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 0 0 0 0 0 300.2674999999998 AuxInfo=1/0/N:24,25,20,22,21,23,5,6,7,16,18,17,19,2,3,4,8,12,13,10,11,1,14,15,9/E:(1,2)(3,4,5,6)(7,8)(10,11,12,13)(14,15)(18,19)(20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,23.3,24.3/rA:59CCCCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3s5;s4;s7;s8;s9;s9;s10;s11;s12;s13;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1882285 0.0993533 0.0687707 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= 23871 NPrTT= 118968 LenC2= 19087 LenP2D= 56659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 1.12D-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= 294 294 294 294 295 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -971.189235567484 -971.361232548182 -0.171996980699 -971.693485542005 -0.332252993822 -971.694830475591 -0.001344933587 -971.697794060836 -0.002963585245 -971.697962543903 -0.000168483067 -971.697993917085 -0.000031373183 -971.698373527147 -0.000379610062 -971.698384873562 -0.000011346415 -971.698384430256 0.000000443306 -971.698385028001 -0.000000597745 -971.698385033050 -0.000000005050 -971.698385033810 -0.000000000759 -971.698385033889 -0.000000000080 -971.698385033904 -0.000000000015 -971.698385034 15 9.661851133853e+02 -6.255061562746e+03 2.315947423061e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326392 IEndB= 326392 NGot= 402653184 MDV= 402444875 LenX= 402444875 LenY= 402343310 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= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 402652272 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= 650000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.08D-14 1.00D-09 XBig12= 4.26D+02 7.62D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.08D-14 1.00D-09 XBig12= 1.17D+02 2.30D+00. 177 vectors produced by pass 2 Test12= 2.08D-14 1.00D-09 XBig12= 3.06D-01 4.71D-02. 177 vectors produced by pass 3 Test12= 2.08D-14 1.00D-09 XBig12= 4.62D-05 5.48D-04. 76 vectors produced by pass 4 Test12= 2.08D-14 1.00D-09 XBig12= 1.43D-08 9.54D-06. 3 vectors produced by pass 5 Test12= 2.08D-14 1.00D-09 XBig12= 8.59D-13 4.86D-08. 1 vectors produced by pass 6 Test12= 2.08D-14 1.00D-09 XBig12= 5.80D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 788 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.658 -2.207 247.568 -5.325 -14.974 208.993 511.162 6.118 388.226 -20.201 -42.843 411.693 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10960.100S 2018-03-25T21:47:38.000+02:00 -9.90976 -9.90850 -9.90223 -9.90220 -9.90114 -9.90099 -9.90090 -9.89974 -9.89936 -9.89933 -9.89824 -9.89797 -9.89637 -9.89481 -9.89282 -9.89031 -9.88919 -9.88840 -9.88620 -9.88608 -9.88414 -9.88318 -9.88306 -9.88138 -9.88131 -0.77323 -0.77171 -0.75249 -0.74029 -0.70608 -0.70101 -0.67831 -0.66857 -0.66740 -0.64347 -0.64154 -0.62821 -0.60456 -0.57813 -0.55952 -0.54070 -0.53949 -0.53194 -0.51682 -0.51492 -0.49742 -0.49037 -0.47477 -0.45445 -0.45220 -0.42750 -0.42073 -0.41447 -0.41019 -0.40723 -0.40113 -0.39762 -0.38627 -0.37971 -0.37735 -0.36822 -0.36726 -0.36218 -0.35706 -0.35348 -0.35206 -0.34592 -0.33692 -0.33511 -0.32503 -0.31641 -0.31048 -0.30387 -0.30072 -0.29951 -0.29633 -0.29424 -0.28968 -0.28594 -0.28533 -0.28439 -0.27310 -0.27215 -0.26746 -0.26328 -0.25963 -0.25787 -0.25580 -0.22095 -0.21979 -0.21218 -0.20946 -0.03335 -0.03234 -0.03136 -0.02984 0.06516 0.07664 0.07995 0.08871 0.09233 0.09454 0.09794 0.10016 0.10553 0.10658 0.10885 0.11094 0.11769 0.12413 0.12798 0.13242 0.13506 0.13569 0.13861 0.14159 0.14197 0.14443 0.15090 0.15570 0.15648 0.15967 0.16026 0.16603 0.16744 0.17032 0.17313 0.17570 0.17859 0.18544 0.18835 0.19397 0.19764 0.20092 0.20457 0.21220 0.21510 0.21873 0.21976 0.22327 0.22873 0.23386 0.24186 0.24327 0.24826 0.25083 0.25848 0.26529 0.26868 0.27164 0.27403 0.27733 0.28107 0.28494 0.28764 0.29008 0.29285 0.29507 0.30132 0.30294 0.31682 0.31833 0.32361 0.32739 0.33049 0.33148 0.33708 0.34340 0.34660 0.35220 0.35838 0.35958 0.36337 0.36378 0.36833 0.36970 0.37072 0.37572 0.37735 0.38165 0.38687 0.39140 0.39831 0.40300 0.40408 0.40834 0.41097 0.41409 0.41483 0.42256 0.42959 0.43604 0.44021 0.44179 0.44548 0.44735 0.45184 0.46129 0.46437 0.47150 0.47829 0.48082 0.48540 0.49347 0.49754 0.50006 0.51117 0.51747 0.52507 0.53110 0.54644 0.55690 0.57195 0.57647 0.59402 0.60536 0.61580 0.61906 0.62388 0.63334 0.63684 0.65224 0.65299 0.66927 0.67073 0.68323 0.69524 0.69880 0.70279 0.73262 0.75696 0.75803 0.76140 0.76625 0.80489 0.82269 0.82818 0.89081 0.90354 0.91563 0.91994 0.92000 0.92307 0.93035 0.93136 0.94264 0.95791 0.96149 0.97807 0.98587 1.00220 1.01233 1.01442 1.01592 1.03828 1.04462 1.05051 1.05347 1.06583 1.08156 1.08947 1.09268 1.10819 1.11939 1.13011 1.13308 1.14711 1.15117 1.15851 1.16159 1.17670 1.18190 1.19055 1.22583 1.22721 1.23720 1.24501 1.26293 1.28141 1.28956 1.29822 1.31354 1.33938 1.34577 1.35869 1.37405 1.41935 1.43885 1.45920 1.50071 1.51101 1.52688 1.57098 22.32264 22.35069 22.47322 22.51548 22.54168 22.55795 22.55838 22.56053 22.59451 22.61999 22.62822 22.63351 22.65228 22.67557 22.67856 22.68217 22.68683 22.69523 22.69692 22.70073 22.70725 22.71677 22.72017 22.78254 22.78565 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 55 56 57 58 59 C C C 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 H H H H H H H H 0.023332 -0.484933 -0.496151 -0.451092 -0.437933 -0.422044 -0.396991 -0.471691 0.054012 -0.456940 -0.475640 -0.587102 -0.599909 0.507249 0.516357 -0.415480 -0.421348 -0.418866 -0.408644 -0.229857 -0.228488 -0.229404 -0.230509 -0.244970 -0.245421 0.200329 0.223711 0.189730 0.200888 0.219521 0.198281 0.199882 0.204444 0.213048 0.211521 0.207787 0.191638 0.211392 0.200250 0.200644 0.202925 0.213740 0.212736 0.212447 0.219571 0.218450 0.199009 0.216316 0.222382 0.230922 0.232581 0.231298 0.226725 0.222151 0.222000 0.222203 0.221805 0.226279 0.225857 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 C C C C C C C C C C C C C C C C C C C C C C C C C 0.223660 -0.071492 -0.075742 -0.052930 -0.020441 -0.002736 0.006038 -0.070796 0.256938 -0.030464 -0.043622 -0.169643 -0.161211 0.507249 0.516357 -0.184557 -0.188768 -0.187568 -0.181920 -0.007706 -0.006488 -0.007201 -0.008703 -0.018691 -0.019564 0.00000 -1.43737108e-01 -2.28078274e-01 1.17617077e-02 3.25657736e+02 -2.20690904e+00 2.47568394e+02 -5.32509080e+00 -1.49736308e+01 2.08992847e+02 -28.4122 -2.9748 -2.4981 -0.0007 -0.0005 0.0007 5.3385 13.2865 17.6117 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -28.3187 13.2147 17.5423 20.2878 23.2355 26.8437 41.2655 48.9029 55.9325 70.6573 89.9507 98.2733 112.3265 120.1269 151.8779 185.3014 212.6087 254.1946 257.3638 260.6024 313.1749 329.3095 338.9811 345.9795 383.9869 403.7952 404.2065 424.9262 470.3730 490.2431 502.6096 527.0328 576.4756 581.9174 614.0199 617.7858 617.9100 623.7209 704.7735 705.7761 728.1870 754.3073 756.5580 758.3481 763.4521 771.0154 796.8395 812.2132 817.6081 822.4028 850.4312 853.1197 853.8104 868.6836 891.5912 908.9214 913.2062 927.6502 945.0651 950.1113 963.5118 969.3584 974.4929 975.2010 984.3978 989.8243 989.9131 991.9786 992.4791 1006.4868 1024.2263 1026.1915 1029.5810 1047.4007 1050.8454 1057.9446 1063.7200 1079.7161 1090.2535 1101.7451 1112.1314 1118.1325 1136.2582 1160.1390 1170.8208 1171.0773 1177.7208 1181.5804 1185.5408 1185.9163 1189.4653 1205.3999 1217.8119 1219.2803 1226.3907 1235.8618 1252.2299 1262.6109 1268.4211 1276.3570 1282.5108 1283.1735 1286.8100 1292.7418 1301.5985 1305.0254 1313.9753 1316.4008 1321.0050 1326.6785 1328.0324 1338.0784 1343.0215 1352.4711 1355.4655 1361.9749 1382.3856 1382.6503 1439.8879 1440.2108 1454.1208 1462.1732 1463.0013 1464.2917 1466.9318 1470.1679 1473.2822 1480.1888 1482.0909 1483.6596 1484.2002 1488.4330 1490.3596 1592.5673 1592.6223 1613.7143 1614.0481 2937.0718 2943.6535 2949.1253 2956.4324 2964.3243 2967.5506 2970.4891 2976.0376 2976.5356 2980.7335 2989.8335 2989.9860 2993.3133 3006.9188 3008.7937 3017.1833 3018.8502 3028.9331 3035.5717 3048.2051 3048.4383 3052.0533 3053.2421 3074.2404 3109.5763 3112.1483 3113.2786 3113.4682 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